Entering Link 1 = C:\G09W\l1.exe PID= 3984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\Allyl Fragment\Chair TS\Freeze co-ordinate opt method\freeze_coordinate_method_part_2.chk -------------------------------- # opt=(ts,modredundant) hf/3-21g -------------------------------- 1/5=1,18=120,38=1/1,3; 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; 1/5=1,18=20/3(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; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- freeze_coordinate_method_part_2_newest -------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.06999 -1.20905 -0.25373 H -0.90748 -1.27516 -1.31246 H -1.36426 -2.12868 0.21719 C -1.44306 0.00396 0.30662 H -1.8053 0.00165 1.3198 C -1.0852 1.20743 -0.25309 H -1.36172 2.13011 0.22202 H -0.89408 1.27514 -1.30626 C 1.06823 -1.2103 0.2538 H 0.90557 -1.27594 1.31251 H 1.36131 -2.13031 -0.21708 C 1.44307 0.00214 -0.30667 H 1.80493 -0.0009 -1.31998 C 1.08694 1.2061 0.25306 H 1.36471 2.12844 -0.22201 H 0.89637 1.27396 1.30633 The following ModRedundant input section has been read: B 1 9 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.3873 estimate D2E/DX2 ! ! R4 R(1,9) 2.1976 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.522 estimate D2E/DX2 ! ! R6 R(1,11) 2.6002 estimate D2E/DX2 ! ! R7 R(1,12) 2.7902 estimate D2E/DX2 ! ! R8 R(2,9) 2.5221 estimate D2E/DX2 ! ! R9 R(3,9) 2.6003 estimate D2E/DX2 ! ! R10 R(4,5) 1.076 estimate D2E/DX2 ! ! R11 R(4,6) 1.3747 estimate D2E/DX2 ! ! R12 R(4,9) 2.7899 estimate D2E/DX2 ! ! R13 R(4,14) 2.8016 estimate D2E/DX2 ! ! R14 R(4,16) 2.8435 estimate D2E/DX2 ! ! R15 R(6,7) 1.074 estimate D2E/DX2 ! ! R16 R(6,8) 1.0725 estimate D2E/DX2 ! ! R17 R(6,12) 2.8014 estimate D2E/DX2 ! ! R18 R(6,14) 2.2303 calc D2E/DXDY, step= 0.0026 ! ! R19 R(6,15) 2.6175 estimate D2E/DX2 ! ! R20 R(6,16) 2.5225 estimate D2E/DX2 ! ! R21 R(7,14) 2.6174 estimate D2E/DX2 ! ! R22 R(8,12) 2.8429 estimate D2E/DX2 ! ! R23 R(8,14) 2.522 estimate D2E/DX2 ! ! R24 R(9,10) 1.0731 estimate D2E/DX2 ! ! R25 R(9,11) 1.0743 estimate D2E/DX2 ! ! R26 R(9,12) 1.3873 estimate D2E/DX2 ! ! R27 R(12,13) 1.076 estimate D2E/DX2 ! ! R28 R(12,14) 1.3746 estimate D2E/DX2 ! ! R29 R(14,15) 1.074 estimate D2E/DX2 ! ! R30 R(14,16) 1.0725 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9106 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.5424 estimate D2E/DX2 ! ! A3 A(2,1,10) 119.5001 estimate D2E/DX2 ! ! A4 A(2,1,11) 81.4013 estimate D2E/DX2 ! ! A5 A(2,1,12) 82.6248 estimate D2E/DX2 ! ! A6 A(3,1,4) 119.8533 estimate D2E/DX2 ! ! A7 A(3,1,10) 85.3907 estimate D2E/DX2 ! ! A8 A(3,1,11) 86.9422 estimate D2E/DX2 ! ! A9 A(3,1,12) 128.802 estimate D2E/DX2 ! ! A10 A(4,1,10) 89.0259 estimate D2E/DX2 ! ! A11 A(4,1,11) 123.7483 estimate D2E/DX2 ! ! A12 A(4,1,12) 82.5488 estimate D2E/DX2 ! ! A13 A(10,1,11) 41.3587 estimate D2E/DX2 ! ! A14 A(10,1,12) 46.9817 estimate D2E/DX2 ! ! A15 A(11,1,12) 46.521 estimate D2E/DX2 ! ! A16 A(1,4,5) 117.9688 estimate D2E/DX2 ! ! A17 A(1,4,6) 122.0745 estimate D2E/DX2 ! ! A18 A(1,4,14) 97.1585 estimate D2E/DX2 ! ! A19 A(1,4,16) 108.137 estimate D2E/DX2 ! ! A20 A(5,4,6) 118.2241 estimate D2E/DX2 ! ! A21 A(5,4,9) 108.6585 estimate D2E/DX2 ! ! A22 A(5,4,14) 108.8414 estimate D2E/DX2 ! ! A23 A(5,4,16) 86.9553 estimate D2E/DX2 ! ! A24 A(6,4,9) 97.9895 estimate D2E/DX2 ! ! A25 A(9,4,14) 51.2096 estimate D2E/DX2 ! ! A26 A(9,4,16) 57.3489 estimate D2E/DX2 ! ! A27 A(4,6,7) 120.329 estimate D2E/DX2 ! ! A28 A(4,6,8) 120.0981 estimate D2E/DX2 ! ! A29 A(4,6,12) 82.303 estimate D2E/DX2 ! ! A30 A(4,6,15) 123.1528 estimate D2E/DX2 ! ! A31 A(7,6,8) 115.2158 estimate D2E/DX2 ! ! A32 A(7,6,12) 127.6215 estimate D2E/DX2 ! ! A33 A(7,6,15) 86.1837 estimate D2E/DX2 ! ! A34 A(7,6,16) 84.6131 estimate D2E/DX2 ! ! A35 A(8,6,15) 79.785 estimate D2E/DX2 ! ! A36 A(8,6,16) 117.7372 estimate D2E/DX2 ! ! A37 A(12,6,15) 46.1234 estimate D2E/DX2 ! ! A38 A(12,6,16) 46.7008 estimate D2E/DX2 ! ! A39 A(15,6,16) 41.2455 estimate D2E/DX2 ! ! A40 A(2,9,3) 41.3549 estimate D2E/DX2 ! ! A41 A(2,9,4) 46.9859 estimate D2E/DX2 ! ! A42 A(2,9,10) 119.4957 estimate D2E/DX2 ! ! A43 A(2,9,11) 85.3813 estimate D2E/DX2 ! ! A44 A(2,9,12) 89.04 estimate D2E/DX2 ! ! A45 A(3,9,4) 46.5249 estimate D2E/DX2 ! ! A46 A(3,9,10) 81.4019 estimate D2E/DX2 ! ! A47 A(3,9,11) 86.9369 estimate D2E/DX2 ! ! A48 A(3,9,12) 123.7604 estimate D2E/DX2 ! ! A49 A(4,9,10) 82.6176 estimate D2E/DX2 ! ! A50 A(4,9,11) 128.7995 estimate D2E/DX2 ! ! A51 A(4,9,12) 82.5586 estimate D2E/DX2 ! ! A52 A(10,9,11) 114.923 estimate D2E/DX2 ! ! A53 A(10,9,12) 119.5363 estimate D2E/DX2 ! ! A54 A(11,9,12) 119.8456 estimate D2E/DX2 ! ! A55 A(1,12,6) 51.2105 estimate D2E/DX2 ! ! A56 A(1,12,8) 57.3573 estimate D2E/DX2 ! ! A57 A(1,12,13) 108.6353 estimate D2E/DX2 ! ! A58 A(1,12,14) 97.997 estimate D2E/DX2 ! ! A59 A(6,12,9) 97.1484 estimate D2E/DX2 ! ! A60 A(6,12,13) 108.8289 estimate D2E/DX2 ! ! A61 A(8,12,9) 108.1355 estimate D2E/DX2 ! ! A62 A(8,12,13) 86.9396 estimate D2E/DX2 ! ! A63 A(9,12,13) 117.9605 estimate D2E/DX2 ! ! A64 A(9,12,14) 122.0685 estimate D2E/DX2 ! ! A65 A(13,12,14) 118.2332 estimate D2E/DX2 ! ! A66 A(4,14,7) 46.1212 estimate D2E/DX2 ! ! A67 A(4,14,8) 46.7038 estimate D2E/DX2 ! ! A68 A(4,14,12) 82.2952 estimate D2E/DX2 ! ! A69 A(4,14,15) 127.6254 estimate D2E/DX2 ! ! A70 A(7,14,8) 41.2497 estimate D2E/DX2 ! ! A71 A(7,14,12) 123.1437 estimate D2E/DX2 ! ! A72 A(7,14,15) 86.1894 estimate D2E/DX2 ! ! A73 A(7,14,16) 79.8096 estimate D2E/DX2 ! ! A74 A(8,14,15) 84.6154 estimate D2E/DX2 ! ! A75 A(8,14,16) 117.7674 estimate D2E/DX2 ! ! A76 A(12,14,15) 120.3327 estimate D2E/DX2 ! ! A77 A(12,14,16) 120.0876 estimate D2E/DX2 ! ! A78 A(15,14,16) 115.2139 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 166.9583 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -28.3123 estimate D2E/DX2 ! ! D3 D(2,1,4,14) -77.2423 estimate D2E/DX2 ! ! D4 D(2,1,4,16) -96.6884 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 14.8904 estimate D2E/DX2 ! ! D6 D(3,1,4,6) 179.6198 estimate D2E/DX2 ! ! D7 D(3,1,4,14) 130.6898 estimate D2E/DX2 ! ! D8 D(3,1,4,16) 111.2436 estimate D2E/DX2 ! ! D9 D(10,1,4,5) -69.2306 estimate D2E/DX2 ! ! D10 D(10,1,4,6) 95.4988 estimate D2E/DX2 ! ! D11 D(10,1,4,14) 46.5688 estimate D2E/DX2 ! ! D12 D(10,1,4,16) 27.1227 estimate D2E/DX2 ! ! D13 D(11,1,4,5) -93.1387 estimate D2E/DX2 ! ! D14 D(11,1,4,6) 71.5907 estimate D2E/DX2 ! ! D15 D(11,1,4,14) 22.6607 estimate D2E/DX2 ! ! D16 D(11,1,4,16) 3.2146 estimate D2E/DX2 ! ! D17 D(12,1,4,5) -115.9228 estimate D2E/DX2 ! ! D18 D(12,1,4,6) 48.8066 estimate D2E/DX2 ! ! D19 D(12,1,4,14) -0.1234 estimate D2E/DX2 ! ! D20 D(12,1,4,16) -19.5695 estimate D2E/DX2 ! ! D21 D(2,1,12,6) 97.5542 estimate D2E/DX2 ! ! D22 D(2,1,12,8) 71.5672 estimate D2E/DX2 ! ! D23 D(2,1,12,13) -1.9977 estimate D2E/DX2 ! ! D24 D(2,1,12,14) 121.4733 estimate D2E/DX2 ! ! D25 D(3,1,12,6) -146.2838 estimate D2E/DX2 ! ! D26 D(3,1,12,8) -172.2708 estimate D2E/DX2 ! ! D27 D(3,1,12,13) 114.1643 estimate D2E/DX2 ! ! D28 D(3,1,12,14) -122.3648 estimate D2E/DX2 ! ! D29 D(4,1,12,6) -23.667 estimate D2E/DX2 ! ! D30 D(4,1,12,8) -49.654 estimate D2E/DX2 ! ! D31 D(4,1,12,13) -123.2189 estimate D2E/DX2 ! ! D32 D(4,1,12,14) 0.252 estimate D2E/DX2 ! ! D33 D(10,1,12,6) -119.3249 estimate D2E/DX2 ! ! D34 D(10,1,12,8) -145.3119 estimate D2E/DX2 ! ! D35 D(10,1,12,13) 141.1232 estimate D2E/DX2 ! ! D36 D(10,1,12,14) -95.4058 estimate D2E/DX2 ! ! D37 D(11,1,12,6) -177.3232 estimate D2E/DX2 ! ! D38 D(11,1,12,8) 156.6897 estimate D2E/DX2 ! ! D39 D(11,1,12,13) 83.1248 estimate D2E/DX2 ! ! D40 D(11,1,12,14) -153.4042 estimate D2E/DX2 ! ! D41 D(1,4,6,7) -177.9732 estimate D2E/DX2 ! ! D42 D(1,4,6,8) 26.5757 estimate D2E/DX2 ! ! D43 D(1,4,6,12) -48.5832 estimate D2E/DX2 ! ! D44 D(1,4,6,15) -71.1127 estimate D2E/DX2 ! ! D45 D(5,4,6,7) -13.281 estimate D2E/DX2 ! ! D46 D(5,4,6,8) -168.7321 estimate D2E/DX2 ! ! D47 D(5,4,6,12) 116.109 estimate D2E/DX2 ! ! D48 D(5,4,6,15) 93.5794 estimate D2E/DX2 ! ! D49 D(9,4,6,7) -129.5119 estimate D2E/DX2 ! ! D50 D(9,4,6,8) 75.0369 estimate D2E/DX2 ! ! D51 D(9,4,6,12) -0.1219 estimate D2E/DX2 ! ! D52 D(9,4,6,15) -22.6515 estimate D2E/DX2 ! ! D53 D(5,4,9,2) 141.1129 estimate D2E/DX2 ! ! D54 D(5,4,9,3) 83.1243 estimate D2E/DX2 ! ! D55 D(5,4,9,10) -2.0057 estimate D2E/DX2 ! ! D56 D(5,4,9,11) 114.1659 estimate D2E/DX2 ! ! D57 D(5,4,9,12) -123.22 estimate D2E/DX2 ! ! D58 D(6,4,9,2) -95.4211 estimate D2E/DX2 ! ! D59 D(6,4,9,3) -153.4097 estimate D2E/DX2 ! ! D60 D(6,4,9,10) 121.4604 estimate D2E/DX2 ! ! D61 D(6,4,9,11) -122.3681 estimate D2E/DX2 ! ! D62 D(6,4,9,12) 0.246 estimate D2E/DX2 ! ! D63 D(14,4,9,2) -119.3368 estimate D2E/DX2 ! ! D64 D(14,4,9,3) -177.3254 estimate D2E/DX2 ! ! D65 D(14,4,9,10) 97.5447 estimate D2E/DX2 ! ! D66 D(14,4,9,11) -146.2838 estimate D2E/DX2 ! ! D67 D(14,4,9,12) -23.6697 estimate D2E/DX2 ! ! D68 D(16,4,9,2) -145.324 estimate D2E/DX2 ! ! D69 D(16,4,9,3) 156.6874 estimate D2E/DX2 ! ! D70 D(16,4,9,10) 71.5575 estimate D2E/DX2 ! ! D71 D(16,4,9,11) -172.271 estimate D2E/DX2 ! ! D72 D(16,4,9,12) -49.6569 estimate D2E/DX2 ! ! D73 D(1,4,14,7) 153.8257 estimate D2E/DX2 ! ! D74 D(1,4,14,8) 95.6337 estimate D2E/DX2 ! ! D75 D(1,4,14,12) 0.2506 estimate D2E/DX2 ! ! D76 D(1,4,14,15) 122.8773 estimate D2E/DX2 ! ! D77 D(5,4,14,7) -83.3343 estimate D2E/DX2 ! ! D78 D(5,4,14,8) -141.5263 estimate D2E/DX2 ! ! D79 D(5,4,14,12) 123.0906 estimate D2E/DX2 ! ! D80 D(5,4,14,15) -114.2828 estimate D2E/DX2 ! ! D81 D(9,4,14,7) 177.4919 estimate D2E/DX2 ! ! D82 D(9,4,14,8) 119.2999 estimate D2E/DX2 ! ! D83 D(9,4,14,12) 23.9168 estimate D2E/DX2 ! ! D84 D(9,4,14,15) 146.5434 estimate D2E/DX2 ! ! D85 D(4,6,12,1) 23.9125 estimate D2E/DX2 ! ! D86 D(4,6,12,9) 0.2447 estimate D2E/DX2 ! ! D87 D(4,6,12,13) 123.0658 estimate D2E/DX2 ! ! D88 D(7,6,12,1) 146.5395 estimate D2E/DX2 ! ! D89 D(7,6,12,9) 122.8716 estimate D2E/DX2 ! ! D90 D(7,6,12,13) -114.3073 estimate D2E/DX2 ! ! D91 D(15,6,12,1) 177.4877 estimate D2E/DX2 ! ! D92 D(15,6,12,9) 153.8199 estimate D2E/DX2 ! ! D93 D(15,6,12,13) -83.359 estimate D2E/DX2 ! ! D94 D(16,6,12,1) 119.3014 estimate D2E/DX2 ! ! D95 D(16,6,12,9) 95.6336 estimate D2E/DX2 ! ! D96 D(16,6,12,13) -141.5453 estimate D2E/DX2 ! ! D97 D(14,6,16,4) -115.452 estimate D2E/DX2 ! ! D98 D(6,8,12,14) -54.9839 estimate D2E/DX2 ! ! D99 D(2,9,12,6) 46.5746 estimate D2E/DX2 ! ! D100 D(2,9,12,8) 27.1304 estimate D2E/DX2 ! ! D101 D(2,9,12,13) -69.2 estimate D2E/DX2 ! ! D102 D(2,9,12,14) 95.5087 estimate D2E/DX2 ! ! D103 D(3,9,12,6) 22.669 estimate D2E/DX2 ! ! D104 D(3,9,12,8) 3.2247 estimate D2E/DX2 ! ! D105 D(3,9,12,13) -93.1056 estimate D2E/DX2 ! ! D106 D(3,9,12,14) 71.6031 estimate D2E/DX2 ! ! D107 D(4,9,12,6) -0.1205 estimate D2E/DX2 ! ! D108 D(4,9,12,8) -19.5647 estimate D2E/DX2 ! ! D109 D(4,9,12,13) -115.8951 estimate D2E/DX2 ! ! D110 D(4,9,12,14) 48.8136 estimate D2E/DX2 ! ! D111 D(10,9,12,6) -77.2385 estimate D2E/DX2 ! ! D112 D(10,9,12,8) -96.6827 estimate D2E/DX2 ! ! D113 D(10,9,12,13) 166.9869 estimate D2E/DX2 ! ! D114 D(10,9,12,14) -28.3044 estimate D2E/DX2 ! ! D115 D(11,9,12,6) 130.6935 estimate D2E/DX2 ! ! D116 D(11,9,12,8) 111.2493 estimate D2E/DX2 ! ! D117 D(11,9,12,13) 14.919 estimate D2E/DX2 ! ! D118 D(11,9,12,14) 179.6276 estimate D2E/DX2 ! ! D119 D(1,12,14,4) -0.1249 estimate D2E/DX2 ! ! D120 D(1,12,14,7) -22.6512 estimate D2E/DX2 ! ! D121 D(1,12,14,15) -129.5157 estimate D2E/DX2 ! ! D122 D(1,12,14,16) 75.057 estimate D2E/DX2 ! ! D123 D(9,12,14,4) -48.582 estimate D2E/DX2 ! ! D124 D(9,12,14,7) -71.1084 estimate D2E/DX2 ! ! D125 D(9,12,14,15) -177.9728 estimate D2E/DX2 ! ! D126 D(9,12,14,16) 26.5999 estimate D2E/DX2 ! ! D127 D(13,12,14,4) 116.0868 estimate D2E/DX2 ! ! D128 D(13,12,14,7) 93.5604 estimate D2E/DX2 ! ! D129 D(13,12,14,15) -13.304 estimate D2E/DX2 ! ! D130 D(13,12,14,16) -168.7313 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069989 -1.209050 -0.253727 2 1 0 -0.907480 -1.275160 -1.312456 3 1 0 -1.364264 -2.128683 0.217191 4 6 0 -1.443058 0.003964 0.306621 5 1 0 -1.805303 0.001651 1.319802 6 6 0 -1.085197 1.207430 -0.253091 7 1 0 -1.361718 2.130115 0.222019 8 1 0 -0.894080 1.275138 -1.306263 9 6 0 1.068232 -1.210296 0.253800 10 1 0 0.905572 -1.275938 1.312511 11 1 0 1.361306 -2.130314 -0.217083 12 6 0 1.443070 0.002138 -0.306669 13 1 0 1.804929 -0.000901 -1.319979 14 6 0 1.086936 1.206097 0.253058 15 1 0 1.364711 2.128435 -0.222014 16 1 0 0.896368 1.273961 1.306331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073166 0.000000 3 H 1.074284 1.810241 0.000000 4 C 1.387290 2.131762 2.135975 0.000000 5 H 2.117186 3.060247 2.438973 1.075994 0.000000 6 C 2.416527 2.705012 3.380634 1.374653 2.108660 7 H 3.385478 3.762558 4.258801 2.129387 2.435622 8 H 2.703694 2.550341 3.758720 2.125713 3.057501 9 C 2.197629 2.522063 2.600349 2.789945 3.295812 10 H 2.521987 3.190237 2.660650 2.857626 2.996853 11 H 2.600244 2.660549 2.759951 3.562845 4.115179 12 C 2.790205 2.858003 3.563138 2.950569 3.632813 13 H 3.295705 2.996824 4.115110 3.632529 4.472384 14 C 3.277513 3.547558 4.138892 2.801582 3.309634 15 H 4.131292 4.235136 5.075752 3.560393 4.116964 16 H 3.530678 4.075529 4.227845 2.843454 2.986299 6 7 8 9 10 6 C 0.000000 7 H 1.074030 0.000000 8 H 1.072512 1.812545 0.000000 9 C 3.277132 4.130861 3.530134 0.000000 10 H 3.547025 4.234498 4.074888 1.073143 0.000000 11 H 4.138503 5.075325 4.227314 1.074270 1.810334 12 C 2.801380 3.560145 2.842883 1.387308 2.131696 13 H 3.309250 4.116629 2.985483 2.117106 3.060158 14 C 2.230325 2.617380 2.522037 2.416465 2.704779 15 H 2.617493 2.762351 2.646856 3.385473 3.762357 16 H 2.522464 2.647203 3.167232 2.703496 2.549923 11 12 13 14 15 11 H 0.000000 12 C 2.135898 0.000000 13 H 2.438766 1.075987 0.000000 14 C 3.380525 1.374643 2.108744 0.000000 15 H 4.258753 2.129424 2.435855 1.074039 0.000000 16 H 3.758463 2.125603 3.057492 1.072524 1.812543 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 -1.069989 1.209050 0.253727 2 1 0 -0.907480 1.275160 1.312456 3 1 0 -1.364264 2.128683 -0.217191 4 6 0 -1.443058 -0.003964 -0.306621 5 1 0 -1.805303 -0.001651 -1.319802 6 6 0 -1.085197 -1.207430 0.253091 7 1 0 -1.361718 -2.130115 -0.222019 8 1 0 -0.894080 -1.275138 1.306263 9 6 0 1.068232 1.210296 -0.253800 10 1 0 0.905572 1.275938 -1.312511 11 1 0 1.361306 2.130314 0.217083 12 6 0 1.443070 -0.002138 0.306669 13 1 0 1.804929 0.000901 1.319979 14 6 0 1.086936 -1.206097 -0.253058 15 1 0 1.364711 -2.128435 0.222014 16 1 0 0.896368 -1.273961 -1.306331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5592880 3.6356827 2.3186160 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 227.3986086750 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) = -231.614712730 A.U. after 12 cycles Convg = 0.3119D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17151 -11.17079 -11.16887 -11.16816 -11.15316 Alpha occ. eigenvalues -- -11.15314 -1.08883 -1.03994 -0.93911 -0.87994 Alpha occ. eigenvalues -- -0.75773 -0.74718 -0.65303 -0.63729 -0.60311 Alpha occ. eigenvalues -- -0.57930 -0.52965 -0.51318 -0.50385 -0.49573 Alpha occ. eigenvalues -- -0.47931 -0.30439 -0.29830 Alpha virt. eigenvalues -- 0.15493 0.17070 0.28189 0.28798 0.31345 Alpha virt. eigenvalues -- 0.31838 0.32711 0.32975 0.37686 0.38190 Alpha virt. eigenvalues -- 0.38739 0.38760 0.41730 0.53988 0.53992 Alpha virt. eigenvalues -- 0.58299 0.58714 0.87432 0.88008 0.88629 Alpha virt. eigenvalues -- 0.93194 0.98267 0.99807 1.06048 1.07111 Alpha virt. eigenvalues -- 1.07196 1.08241 1.11500 1.13326 1.18112 Alpha virt. eigenvalues -- 1.24111 1.30040 1.30389 1.31652 1.33935 Alpha virt. eigenvalues -- 1.34769 1.38095 1.40364 1.41014 1.43297 Alpha virt. eigenvalues -- 1.46200 1.51202 1.60729 1.64538 1.65844 Alpha virt. eigenvalues -- 1.75724 1.85818 1.97006 2.22871 2.25997 Alpha virt. eigenvalues -- 2.65329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.299786 0.396276 0.389298 0.430722 -0.040524 -0.105497 2 H 0.396276 0.470725 -0.023682 -0.051608 0.002178 0.000667 3 H 0.389298 -0.023682 0.471871 -0.045892 -0.002118 0.003065 4 C 0.430722 -0.051608 -0.045892 5.270988 0.405753 0.451751 5 H -0.040524 0.002178 -0.002118 0.405753 0.463814 -0.041044 6 C -0.105497 0.000667 0.003065 0.451751 -0.041044 5.300019 7 H 0.003017 -0.000015 -0.000058 -0.046526 -0.002126 0.390328 8 H 0.000509 0.001807 -0.000014 -0.051895 0.002197 0.397917 9 C 0.111073 -0.011753 -0.007072 -0.036107 0.000170 -0.016616 10 H -0.011756 0.000503 -0.000211 -0.003432 0.000251 0.000315 11 H -0.007079 -0.000212 -0.000020 0.000505 -0.000007 0.000124 12 C -0.036076 -0.003430 0.000505 -0.037329 0.000025 -0.033987 13 H 0.000170 0.000251 -0.000007 0.000025 0.000003 0.000088 14 C -0.016603 0.000314 0.000124 -0.033956 0.000087 0.081821 15 H 0.000113 -0.000005 0.000000 0.000463 -0.000006 -0.005580 16 H 0.000305 0.000002 -0.000005 -0.003700 0.000260 -0.010825 7 8 9 10 11 12 1 C 0.003017 0.000509 0.111073 -0.011756 -0.007079 -0.036076 2 H -0.000015 0.001807 -0.011753 0.000503 -0.000212 -0.003430 3 H -0.000058 -0.000014 -0.007072 -0.000211 -0.000020 0.000505 4 C -0.046526 -0.051895 -0.036107 -0.003432 0.000505 -0.037329 5 H -0.002126 0.002197 0.000170 0.000251 -0.000007 0.000025 6 C 0.390328 0.397917 -0.016616 0.000315 0.000124 -0.033987 7 H 0.470026 -0.023504 0.000113 -0.000005 0.000000 0.000464 8 H -0.023504 0.468107 0.000306 0.000002 -0.000005 -0.003707 9 C 0.000113 0.000306 5.299845 0.396277 0.389305 0.430733 10 H -0.000005 0.000002 0.396277 0.470721 -0.023667 -0.051617 11 H 0.000000 -0.000005 0.389305 -0.023667 0.471863 -0.045902 12 C 0.000464 -0.003707 0.430733 -0.051617 -0.045902 5.271016 13 H -0.000007 0.000261 -0.040543 0.002179 -0.002119 0.405752 14 C -0.005580 -0.010841 -0.105522 0.000668 0.003066 0.451734 15 H -0.000052 -0.000240 0.003018 -0.000015 -0.000058 -0.046519 16 H -0.000240 0.000493 0.000503 0.001809 -0.000014 -0.051911 13 14 15 16 1 C 0.000170 -0.016603 0.000113 0.000305 2 H 0.000251 0.000314 -0.000005 0.000002 3 H -0.000007 0.000124 0.000000 -0.000005 4 C 0.000025 -0.033956 0.000463 -0.003700 5 H 0.000003 0.000087 -0.000006 0.000260 6 C 0.000088 0.081821 -0.005580 -0.010825 7 H -0.000007 -0.005580 -0.000052 -0.000240 8 H 0.000261 -0.010841 -0.000240 0.000493 9 C -0.040543 -0.105522 0.003018 0.000503 10 H 0.002179 0.000668 -0.000015 0.001809 11 H -0.002119 0.003066 -0.000058 -0.000014 12 C 0.405752 0.451734 -0.046519 -0.051911 13 H 0.463840 -0.041034 -0.002127 0.002198 14 C -0.041034 5.300027 0.390323 0.397913 15 H -0.002127 0.390323 0.470030 -0.023507 16 H 0.002198 0.397913 -0.023507 0.468126 Mulliken atomic charges: 1 1 C -0.413735 2 H 0.217979 3 H 0.214216 4 C -0.249764 5 H 0.211087 6 C -0.412546 7 H 0.214165 8 H 0.218606 9 C -0.413731 10 H 0.217977 11 H 0.214219 12 C -0.249751 13 H 0.211068 14 C -0.412543 15 H 0.214162 16 H 0.218592 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018460 4 C -0.038678 6 C 0.020226 9 C 0.018464 12 C -0.038684 14 C 0.020211 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 596.7874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0018 Z= 0.0000 Tot= 0.0018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9392 YY= -35.6249 ZZ= -36.5931 XY= -0.0066 XZ= 1.9019 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2201 YY= 3.0942 ZZ= 2.1260 XY= -0.0066 XZ= 1.9019 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0035 YYY= -0.2773 ZZZ= 0.0002 XYY= 0.0008 XXY= 0.2942 XXZ= -0.0026 XZZ= 0.0008 YZZ= -0.0229 YYZ= 0.0008 XYZ= -0.0663 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.0652 YYYY= -307.8031 ZZZZ= -87.1256 XXXY= -0.0470 XXXZ= 13.6359 YYYX= -0.0170 YYYZ= 0.0100 ZZZX= 2.5976 ZZZY= 0.0038 XXYY= -116.8522 XXZZ= -79.1968 YYZZ= -68.7639 XXYZ= 0.0066 YYXZ= 4.1400 ZZXY= -0.0028 N-N= 2.273986086750D+02 E-N=-9.930639291508D+02 KE= 2.311082583190D+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 0.016165883 -0.000039025 0.003839449 2 1 0.000011135 0.000022297 0.000015606 3 1 -0.000037922 0.000017742 -0.000001472 4 6 -0.000029572 -0.000001269 -0.000020838 5 1 0.000036934 0.000010829 0.000011700 6 6 0.007270398 0.000007432 0.001690510 7 1 -0.000016246 -0.000001439 -0.000004386 8 1 -0.000004464 -0.000005045 -0.000008134 9 6 -0.016136075 -0.000003926 -0.003864766 10 1 -0.000003167 0.000000310 -0.000000586 11 1 0.000035104 -0.000001728 0.000016473 12 6 -0.000016035 -0.000047692 0.000010781 13 1 -0.000018116 0.000030821 -0.000011626 14 6 -0.007240672 0.000015374 -0.001670450 15 1 0.000004690 -0.000008368 -0.000001240 16 1 -0.000021874 0.000003686 -0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.016165883 RMS 0.003714652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003453615 RMS 0.000540657 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007076 RMS(Int)= 0.00028859 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069716 -1.209089 -0.253694 2 1 0 -0.907319 -1.275198 -1.312509 3 1 0 -1.364145 -2.128814 0.217262 4 6 0 -1.442981 0.003989 0.306650 5 1 0 -1.805238 0.001671 1.319827 6 6 0 -1.085194 1.207484 -0.253092 7 1 0 -1.361735 2.130168 0.222008 8 1 0 -0.894089 1.275193 -1.306286 9 6 0 1.067958 -1.210335 0.253767 10 1 0 0.905411 -1.275975 1.312565 11 1 0 1.361187 -2.130445 -0.217154 12 6 0 1.442993 0.002163 -0.306699 13 1 0 1.804864 -0.000880 -1.320004 14 6 0 1.086933 1.206153 0.253058 15 1 0 1.364728 2.128490 -0.222004 16 1 0 0.896378 1.274014 1.306353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073234 0.000000 3 H 1.074422 1.810400 0.000000 4 C 1.387398 2.131884 2.136131 0.000000 5 H 2.117287 3.060367 2.439095 1.075994 0.000000 6 C 2.416623 2.705127 3.380818 1.374672 2.108678 7 H 3.385589 3.762679 4.258986 2.129414 2.435652 8 H 2.703785 2.550432 3.758911 2.125748 3.057535 9 C 2.197081 2.521735 2.600012 2.789658 3.295558 10 H 2.521659 3.190141 2.660434 2.857466 2.996673 11 H 2.599907 2.660333 2.759738 3.562799 4.115152 12 C 2.789918 2.857843 3.563092 2.950431 3.632711 13 H 3.295451 2.996645 4.115083 3.632427 4.472310 14 C 3.277396 3.547554 4.138970 2.801523 3.309596 15 H 4.131217 4.235149 5.075859 3.560367 4.116951 16 H 3.530591 4.075566 4.227922 2.843408 2.986263 6 7 8 9 10 6 C 0.000000 7 H 1.074030 0.000000 8 H 1.072531 1.812556 0.000000 9 C 3.277013 4.130785 3.530049 0.000000 10 H 3.547020 4.234510 4.074927 1.073211 0.000000 11 H 4.138579 5.075430 4.227392 1.074408 1.810494 12 C 2.801321 3.560118 2.842838 1.387417 2.131817 13 H 3.309211 4.116615 2.985448 2.117208 3.060278 14 C 2.230319 2.617393 2.522056 2.416563 2.704896 15 H 2.617506 2.762382 2.646892 3.385585 3.762480 16 H 2.522483 2.647240 3.167279 2.703584 2.550012 11 12 13 14 15 11 H 0.000000 12 C 2.136054 0.000000 13 H 2.438888 1.075987 0.000000 14 C 3.380710 1.374663 2.108762 0.000000 15 H 4.258939 2.129452 2.435886 1.074039 0.000000 16 H 3.758651 2.125636 3.057524 1.072543 1.812556 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 -1.069719 1.209096 0.253694 2 1 0 -0.907323 1.275204 1.312509 3 1 0 -1.364151 2.128820 -0.217262 4 6 0 -1.442981 -0.003984 -0.306650 5 1 0 -1.805238 -0.001667 -1.319827 6 6 0 -1.085191 -1.207478 0.253092 7 1 0 -1.361730 -2.130163 -0.222008 8 1 0 -0.894086 -1.275186 1.306286 9 6 0 1.067955 1.210347 -0.253767 10 1 0 0.905408 1.275986 -1.312565 11 1 0 1.361181 2.130458 0.217154 12 6 0 1.442993 -0.002150 0.306699 13 1 0 1.804864 0.000894 1.320004 14 6 0 1.086936 -1.206141 -0.253058 15 1 0 1.364734 -2.128478 0.222004 16 1 0 0.896381 -1.274003 -1.306353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5589488 3.6362193 2.3187613 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 227.3988057451 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) = -231.614729974 A.U. after 8 cycles Convg = 0.3751D-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 0.016185434 -0.000092297 0.003860083 2 1 -0.000007948 0.000023223 0.000062972 3 1 -0.000011978 0.000103067 -0.000049737 4 6 -0.000018510 0.000043070 -0.000064456 5 1 0.000038573 0.000007866 0.000010338 6 6 0.007198050 -0.000063756 0.001694093 7 1 -0.000013721 -0.000002614 -0.000000420 8 1 0.000001906 -0.000006930 0.000009342 9 6 -0.016155674 -0.000056845 -0.003885395 10 1 0.000015918 0.000001193 -0.000047949 11 1 0.000009307 0.000083645 0.000064714 12 6 -0.000027101 -0.000002595 0.000054411 13 1 -0.000019766 0.000027797 -0.000010297 14 6 -0.007168411 -0.000057910 -0.001674281 15 1 0.000002269 -0.000009251 -0.000005261 16 1 -0.000028347 0.000002338 -0.000018157 ------------------------------------------------------------------- Cartesian Forces: Max 0.016185434 RMS 0.003713453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003443936 RMS 0.000538255 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007142 RMS(Int)= 0.00028708 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069986 -1.209112 -0.253729 2 1 0 -0.907474 -1.275228 -1.312465 3 1 0 -1.364283 -2.128742 0.217180 4 6 0 -1.442986 0.003923 0.306649 5 1 0 -1.805236 0.001617 1.319828 6 6 0 -1.084909 1.207467 -0.253071 7 1 0 -1.361615 2.130240 0.222082 8 1 0 -0.893963 1.275237 -1.306343 9 6 0 1.068227 -1.210357 0.253804 10 1 0 0.905565 -1.276003 1.312523 11 1 0 1.361324 -2.130373 -0.217069 12 6 0 1.442996 0.002098 -0.306697 13 1 0 1.804860 -0.000934 -1.320005 14 6 0 1.086649 1.206143 0.253033 15 1 0 1.364607 2.128567 -0.222080 16 1 0 0.896259 1.274043 1.306410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073174 0.000000 3 H 1.074284 1.810242 0.000000 4 C 1.387302 2.131790 2.135991 0.000000 5 H 2.117201 3.060274 2.438996 1.075994 0.000000 6 C 2.416625 2.705101 3.380751 1.374781 2.108781 7 H 3.385663 3.762750 4.258985 2.129553 2.435750 8 H 2.703880 2.550508 3.758909 2.125889 3.057662 9 C 2.197623 2.522063 2.600361 2.789886 3.295767 10 H 2.521988 3.190247 2.660667 2.857567 2.996800 11 H 2.600256 2.660566 2.759983 3.562815 4.115159 12 C 2.790146 2.857944 3.563109 2.950439 3.632712 13 H 3.295660 2.996771 4.115091 3.632427 4.472306 14 C 3.277398 3.547466 4.138818 2.801296 3.309371 15 H 4.131385 4.235222 5.075871 3.560371 4.116953 16 H 3.530752 4.075627 4.227933 2.843377 2.986189 6 7 8 9 10 6 C 0.000000 7 H 1.074172 0.000000 8 H 1.072583 1.812681 0.000000 9 C 3.277010 4.130948 3.530216 0.000000 10 H 3.546928 4.234579 4.074995 1.073151 0.000000 11 H 4.138421 5.075438 4.227412 1.074270 1.810335 12 C 2.801088 3.560118 2.842807 1.387322 2.131724 13 H 3.308980 4.116613 2.985372 2.117122 3.060185 14 C 2.229755 2.617042 2.521756 2.416571 2.704877 15 H 2.617158 2.762168 2.646684 3.385664 3.762555 16 H 2.522190 2.647043 3.167234 2.703663 2.550070 11 12 13 14 15 11 H 0.000000 12 C 2.135916 0.000000 13 H 2.438791 1.075987 0.000000 14 C 3.380648 1.374775 2.108865 0.000000 15 H 4.258944 2.129595 2.435988 1.074178 0.000000 16 H 3.758632 2.125765 3.057642 1.072595 1.812689 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 -1.069998 1.209088 0.253729 2 1 0 -0.907487 1.275206 1.312465 3 1 0 -1.364304 2.128715 -0.217180 4 6 0 -1.442986 -0.003951 -0.306649 5 1 0 -1.805236 -0.001648 -1.319828 6 6 0 -1.084897 -1.207491 0.253071 7 1 0 -1.361594 -2.130266 -0.222083 8 1 0 -0.893950 -1.275259 1.306342 9 6 0 1.068216 1.210355 -0.253804 10 1 0 0.905553 1.275999 -1.312523 11 1 0 1.361303 2.130373 0.217069 12 6 0 1.442996 -0.002097 0.306697 13 1 0 1.804860 0.000939 1.320005 14 6 0 1.086661 -1.206146 -0.253034 15 1 0 1.364628 -2.128566 0.222080 16 1 0 0.896272 -1.274047 -1.306410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5589042 3.6362262 2.3187569 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 227.3981425876 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) = -231.614720932 A.U. after 8 cycles Convg = 0.5570D-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 0.016081402 0.000032831 0.003850284 2 1 0.000019313 0.000024476 0.000024621 3 1 -0.000033896 0.000017961 0.000003044 4 6 -0.000009754 -0.000031663 -0.000078791 5 1 0.000038714 0.000015069 0.000009476 6 6 0.007285045 0.000056957 0.001723256 7 1 0.000010927 -0.000089365 -0.000051146 8 1 -0.000022272 -0.000014287 0.000041967 9 6 -0.016051412 0.000069435 -0.003875442 10 1 -0.000011309 0.000002481 -0.000009677 11 1 0.000031181 -0.000001354 0.000011870 12 6 -0.000035641 -0.000075225 0.000067370 13 1 -0.000019911 0.000034492 -0.000009685 14 6 -0.007255663 0.000054839 -0.001700766 15 1 -0.000022078 -0.000094554 0.000045357 16 1 -0.000004645 -0.000002093 -0.000051738 ------------------------------------------------------------------- Cartesian Forces: Max 0.016081402 RMS 0.003701768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003432090 RMS 0.000537333 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02298 0.00463 0.01513 0.01947 0.02627 Eigenvalues --- 0.02640 0.03417 0.03791 0.03953 0.04007 Eigenvalues --- 0.04243 0.04267 0.04387 0.04934 0.05015 Eigenvalues --- 0.05368 0.05375 0.05905 0.06124 0.06145 Eigenvalues --- 0.06327 0.06945 0.07081 0.07626 0.07925 Eigenvalues --- 0.09990 0.10270 0.12526 0.25770 0.26050 Eigenvalues --- 0.26254 0.27947 0.27967 0.28959 0.29193 Eigenvalues --- 0.29408 0.31992 0.34173 0.34943 0.35242 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R18 R4 R21 R19 R9 1 -0.31941 0.31141 -0.23627 -0.23564 0.23562 R6 R5 R8 R23 R20 1 0.23538 0.17683 0.17667 -0.15833 -0.15527 RFO step: Lambda0=3.325638289D-04 Lambda=-5.54121650D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.00884628 RMS(Int)= 0.00012854 Iteration 2 RMS(Cart)= 0.00008515 RMS(Int)= 0.00009180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02799 0.00044 0.00000 0.00047 0.00039 2.02838 R2 2.03010 0.00086 0.00000 0.00063 0.00058 2.03069 R3 2.62160 0.00071 0.00000 -0.00312 -0.00324 2.61836 R4 4.15292 -0.00345 0.00000 -0.08504 -0.08501 4.06791 R5 4.76587 -0.00206 0.00000 -0.05859 -0.05855 4.70732 R6 4.91375 -0.00206 0.00000 -0.06080 -0.06079 4.85296 R7 5.27272 -0.00197 0.00000 -0.06651 -0.06643 5.20629 R8 4.76601 -0.00207 0.00000 -0.05871 -0.05867 4.70734 R9 4.91395 -0.00207 0.00000 -0.06072 -0.06071 4.85324 R10 2.03333 0.00000 0.00000 -0.00121 -0.00121 2.03212 R11 2.59772 0.00048 0.00000 0.00733 0.00720 2.60492 R12 5.27223 -0.00196 0.00000 -0.06642 -0.06635 5.20589 R13 5.29422 -0.00118 0.00000 -0.07809 -0.07802 5.21620 R14 5.37335 -0.00051 0.00000 -0.03139 -0.03141 5.34193 R15 2.02962 0.00040 0.00000 0.00072 0.00068 2.03031 R16 2.02675 0.00032 0.00000 0.00103 0.00110 2.02785 R17 5.29384 -0.00120 0.00000 -0.07869 -0.07864 5.21520 R18 4.21470 -0.00165 0.00000 -0.11935 -0.11937 4.09533 R19 4.94634 -0.00086 0.00000 -0.08395 -0.08392 4.86243 R20 4.76677 -0.00066 0.00000 -0.06298 -0.06299 4.70378 R21 4.94613 -0.00087 0.00000 -0.08410 -0.08408 4.86205 R22 5.37227 -0.00050 0.00000 -0.03230 -0.03233 5.33994 R23 4.76596 -0.00067 0.00000 -0.06413 -0.06417 4.70179 R24 2.02795 0.00045 0.00000 0.00053 0.00044 2.02839 R25 2.03008 0.00086 0.00000 0.00062 0.00058 2.03065 R26 2.62163 0.00071 0.00000 -0.00327 -0.00339 2.61824 R27 2.03332 0.00000 0.00000 -0.00112 -0.00112 2.03220 R28 2.59770 0.00051 0.00000 0.00747 0.00734 2.60504 R29 2.02964 0.00038 0.00000 0.00066 0.00062 2.03026 R30 2.02678 0.00033 0.00000 0.00103 0.00111 2.02789 A1 2.00557 -0.00008 0.00000 -0.00258 -0.00276 2.00281 A2 2.08641 -0.00015 0.00000 -0.00296 -0.00308 2.08333 A3 2.08567 0.00077 0.00000 0.01571 0.01576 2.10143 A4 1.42072 0.00025 0.00000 0.00675 0.00674 1.42746 A5 1.44207 0.00027 0.00000 0.00626 0.00625 1.44833 A6 2.09183 -0.00029 0.00000 -0.00593 -0.00598 2.08585 A7 1.49035 0.00016 0.00000 0.00583 0.00581 1.49615 A8 1.51743 0.00020 0.00000 0.00728 0.00725 1.52468 A9 2.24802 0.00070 0.00000 0.01572 0.01576 2.26378 A10 1.55379 0.00013 0.00000 0.00158 0.00159 1.55539 A11 2.15981 0.00064 0.00000 0.00967 0.00974 2.16955 A12 1.44075 0.00010 0.00000 0.00155 0.00154 1.44228 A13 0.72185 0.00054 0.00000 0.00891 0.00896 0.73080 A14 0.81999 0.00053 0.00000 0.00977 0.00982 0.82981 A15 0.81195 0.00056 0.00000 0.00886 0.00892 0.82086 A16 2.05894 0.00003 0.00000 0.00198 0.00196 2.06090 A17 2.13060 -0.00013 0.00000 -0.00535 -0.00547 2.12513 A18 1.69574 -0.00017 0.00000 0.00072 0.00075 1.69649 A19 1.88735 -0.00016 0.00000 0.00024 0.00016 1.88750 A20 2.06340 0.00002 0.00000 -0.00090 -0.00092 2.06248 A21 1.89645 0.00009 0.00000 0.00243 0.00244 1.89889 A22 1.89964 0.00008 0.00000 0.00148 0.00145 1.90109 A23 1.51766 -0.00004 0.00000 -0.00230 -0.00226 1.51540 A24 1.71024 0.00021 0.00000 -0.00685 -0.00684 1.70340 A25 0.89378 0.00048 0.00000 0.01248 0.01257 0.90635 A26 1.00093 0.00047 0.00000 0.01103 0.01102 1.01194 A27 2.10014 -0.00012 0.00000 -0.00991 -0.01019 2.08995 A28 2.09611 0.00002 0.00000 -0.00216 -0.00259 2.09352 A29 1.43646 -0.00014 0.00000 0.00458 0.00454 1.44100 A30 2.14942 0.00013 0.00000 0.01730 0.01736 2.16678 A31 2.01090 -0.00014 0.00000 -0.00806 -0.00865 2.00224 A32 2.22742 0.00048 0.00000 0.02319 0.02331 2.25072 A33 1.50419 0.00018 0.00000 0.01225 0.01225 1.51644 A34 1.47678 0.00013 0.00000 0.00767 0.00769 1.48447 A35 1.39251 0.00023 0.00000 0.01641 0.01637 1.40888 A36 2.05490 0.00049 0.00000 0.02948 0.02947 2.08437 A37 0.80501 0.00032 0.00000 0.01261 0.01271 0.81772 A38 0.81508 0.00032 0.00000 0.01343 0.01349 0.82858 A39 0.71987 0.00023 0.00000 0.01021 0.01022 0.73009 A40 0.72178 0.00054 0.00000 0.00891 0.00896 0.73074 A41 0.82006 0.00053 0.00000 0.00977 0.00982 0.82988 A42 2.08559 0.00077 0.00000 0.01577 0.01581 2.10141 A43 1.49019 0.00016 0.00000 0.00581 0.00578 1.49596 A44 1.55404 0.00012 0.00000 0.00154 0.00156 1.55560 A45 0.81201 0.00056 0.00000 0.00889 0.00895 0.82097 A46 1.42073 0.00025 0.00000 0.00679 0.00678 1.42751 A47 1.51734 0.00020 0.00000 0.00725 0.00722 1.52455 A48 2.16003 0.00064 0.00000 0.00967 0.00974 2.16976 A49 1.44195 0.00028 0.00000 0.00635 0.00634 1.44829 A50 2.24798 0.00070 0.00000 0.01570 0.01574 2.26372 A51 1.44092 0.00010 0.00000 0.00154 0.00153 1.44245 A52 2.00578 -0.00009 0.00000 -0.00262 -0.00280 2.00298 A53 2.08630 -0.00015 0.00000 -0.00287 -0.00299 2.08332 A54 2.09170 -0.00029 0.00000 -0.00599 -0.00604 2.08566 A55 0.89379 0.00047 0.00000 0.01254 0.01263 0.90642 A56 1.00107 0.00048 0.00000 0.01151 0.01152 1.01259 A57 1.89604 0.00009 0.00000 0.00230 0.00232 1.89836 A58 1.71037 0.00021 0.00000 -0.00659 -0.00657 1.70380 A59 1.69556 -0.00016 0.00000 0.00075 0.00078 1.69634 A60 1.89942 0.00007 0.00000 0.00144 0.00142 1.90084 A61 1.88732 -0.00015 0.00000 0.00073 0.00066 1.88798 A62 1.51738 -0.00004 0.00000 -0.00241 -0.00237 1.51501 A63 2.05880 0.00004 0.00000 0.00196 0.00193 2.06073 A64 2.13050 -0.00012 0.00000 -0.00531 -0.00543 2.12507 A65 2.06356 0.00000 0.00000 -0.00087 -0.00088 2.06267 A66 0.80497 0.00031 0.00000 0.01256 0.01265 0.81762 A67 0.81514 0.00033 0.00000 0.01368 0.01376 0.82889 A68 1.43632 -0.00015 0.00000 0.00434 0.00430 1.44062 A69 2.22748 0.00048 0.00000 0.02317 0.02329 2.25078 A70 0.71994 0.00022 0.00000 0.01009 0.01010 0.73004 A71 2.14926 0.00011 0.00000 0.01700 0.01705 2.16631 A72 1.50429 0.00019 0.00000 0.01233 0.01234 1.51663 A73 1.39294 0.00025 0.00000 0.01738 0.01737 1.41031 A74 1.47682 0.00012 0.00000 0.00731 0.00731 1.48413 A75 2.05543 0.00050 0.00000 0.03027 0.03029 2.08572 A76 2.10020 -0.00010 0.00000 -0.00994 -0.01021 2.08999 A77 2.09592 -0.00004 0.00000 -0.00323 -0.00370 2.09222 A78 2.01086 -0.00010 0.00000 -0.00712 -0.00771 2.00315 D1 2.91397 -0.00048 0.00000 -0.01061 -0.01058 2.90339 D2 -0.49414 -0.00082 0.00000 -0.02915 -0.02912 -0.52326 D3 -1.34813 -0.00048 0.00000 -0.00759 -0.00757 -1.35570 D4 -1.68753 -0.00061 0.00000 -0.01246 -0.01243 -1.69997 D5 0.25989 0.00075 0.00000 0.01641 0.01641 0.27629 D6 3.13496 0.00042 0.00000 -0.00213 -0.00213 3.13283 D7 2.28097 0.00075 0.00000 0.01943 0.01942 2.30039 D8 1.94157 0.00062 0.00000 0.01456 0.01455 1.95612 D9 -1.20830 0.00047 0.00000 0.00830 0.00836 -1.19994 D10 1.66677 0.00014 0.00000 -0.01024 -0.01018 1.65659 D11 0.81278 0.00047 0.00000 0.01132 0.01138 0.82415 D12 0.47338 0.00034 0.00000 0.00646 0.00651 0.47989 D13 -1.62558 0.00018 0.00000 0.00314 0.00316 -1.62242 D14 1.24949 -0.00015 0.00000 -0.01540 -0.01538 1.23412 D15 0.39550 0.00018 0.00000 0.00616 0.00617 0.40168 D16 0.05611 0.00006 0.00000 0.00130 0.00131 0.05741 D17 -2.02323 -0.00006 0.00000 -0.00150 -0.00148 -2.02472 D18 0.85184 -0.00039 0.00000 -0.02004 -0.02002 0.83182 D19 -0.00215 -0.00006 0.00000 0.00152 0.00153 -0.00062 D20 -0.34155 -0.00019 0.00000 -0.00334 -0.00334 -0.34489 D21 1.70264 -0.00015 0.00000 -0.00199 -0.00200 1.70064 D22 1.24908 -0.00014 0.00000 -0.00339 -0.00337 1.24571 D23 -0.03487 -0.00027 0.00000 -0.00470 -0.00474 -0.03961 D24 2.12011 -0.00013 0.00000 -0.00806 -0.00810 2.11201 D25 -2.55313 0.00015 0.00000 0.00379 0.00382 -2.54931 D26 -3.00669 0.00016 0.00000 0.00239 0.00245 -3.00424 D27 1.99254 0.00002 0.00000 0.00107 0.00108 1.99362 D28 -2.13567 0.00017 0.00000 -0.00228 -0.00228 -2.13794 D29 -0.41307 0.00010 0.00000 0.00288 0.00295 -0.41012 D30 -0.86663 0.00011 0.00000 0.00148 0.00158 -0.86505 D31 -2.15058 -0.00003 0.00000 0.00017 0.00021 -2.15037 D32 0.00440 0.00012 0.00000 -0.00319 -0.00315 0.00125 D33 -2.08261 0.00014 0.00000 0.00436 0.00437 -2.07824 D34 -2.53617 0.00015 0.00000 0.00296 0.00300 -2.53317 D35 2.46306 0.00001 0.00000 0.00164 0.00163 2.46469 D36 -1.66515 0.00016 0.00000 -0.00171 -0.00173 -1.66687 D37 -3.09487 -0.00009 0.00000 0.00099 0.00099 -3.09389 D38 2.73475 -0.00008 0.00000 -0.00041 -0.00038 2.73437 D39 1.45080 -0.00022 0.00000 -0.00172 -0.00175 1.44905 D40 -2.67741 -0.00007 0.00000 -0.00508 -0.00511 -2.68252 D41 -3.10622 0.00007 0.00000 -0.00991 -0.00982 -3.11604 D42 0.46383 0.00075 0.00000 0.04580 0.04575 0.50958 D43 -0.84794 0.00052 0.00000 0.01780 0.01781 -0.83013 D44 -1.24115 0.00033 0.00000 0.01324 0.01318 -1.22797 D45 -0.23180 -0.00026 0.00000 -0.02808 -0.02795 -0.25975 D46 -2.94493 0.00042 0.00000 0.02764 0.02761 -2.91732 D47 2.02648 0.00019 0.00000 -0.00036 -0.00032 2.02616 D48 1.63327 0.00000 0.00000 -0.00492 -0.00496 1.62831 D49 -2.26041 -0.00051 0.00000 -0.02606 -0.02598 -2.28639 D50 1.30964 0.00017 0.00000 0.02965 0.02958 1.33923 D51 -0.00213 -0.00006 0.00000 0.00165 0.00165 -0.00048 D52 -0.39534 -0.00025 0.00000 -0.00291 -0.00298 -0.39833 D53 2.46288 0.00001 0.00000 0.00161 0.00160 2.46448 D54 1.45079 -0.00022 0.00000 -0.00174 -0.00177 1.44902 D55 -0.03501 -0.00027 0.00000 -0.00470 -0.00474 -0.03974 D56 1.99257 0.00001 0.00000 0.00109 0.00110 1.99367 D57 -2.15059 -0.00003 0.00000 0.00009 0.00014 -2.15046 D58 -1.66541 0.00017 0.00000 -0.00187 -0.00188 -1.66729 D59 -2.67750 -0.00006 0.00000 -0.00522 -0.00525 -2.68275 D60 2.11988 -0.00011 0.00000 -0.00818 -0.00822 2.11167 D61 -2.13573 0.00017 0.00000 -0.00238 -0.00237 -2.13810 D62 0.00429 0.00013 0.00000 -0.00338 -0.00334 0.00095 D63 -2.08282 0.00014 0.00000 0.00427 0.00428 -2.07854 D64 -3.09491 -0.00009 0.00000 0.00092 0.00091 -3.09400 D65 1.70248 -0.00014 0.00000 -0.00204 -0.00205 1.70042 D66 -2.55313 0.00014 0.00000 0.00375 0.00379 -2.54935 D67 -0.41311 0.00010 0.00000 0.00275 0.00282 -0.41029 D68 -2.53638 0.00015 0.00000 0.00271 0.00275 -2.53363 D69 2.73471 -0.00009 0.00000 -0.00064 -0.00062 2.73409 D70 1.24891 -0.00014 0.00000 -0.00360 -0.00359 1.24533 D71 -3.00670 0.00015 0.00000 0.00220 0.00225 -3.00444 D72 -0.86668 0.00010 0.00000 0.00119 0.00129 -0.86539 D73 2.68477 0.00010 0.00000 0.00293 0.00296 2.68773 D74 1.66912 0.00011 0.00000 0.00192 0.00196 1.67109 D75 0.00437 0.00012 0.00000 -0.00316 -0.00313 0.00125 D76 2.14461 0.00002 0.00000 -0.00483 -0.00488 2.13973 D77 -1.45446 0.00008 0.00000 0.00604 0.00606 -1.44839 D78 -2.47010 0.00009 0.00000 0.00503 0.00506 -2.46504 D79 2.14834 0.00011 0.00000 -0.00005 -0.00003 2.14831 D80 -1.99461 0.00000 0.00000 -0.00172 -0.00178 -1.99639 D81 3.09782 -0.00008 0.00000 0.00131 0.00127 3.09908 D82 2.08218 -0.00007 0.00000 0.00029 0.00026 2.08244 D83 0.41743 -0.00005 0.00000 -0.00479 -0.00483 0.41260 D84 2.55766 -0.00016 0.00000 -0.00646 -0.00658 2.55108 D85 0.41735 -0.00005 0.00000 -0.00488 -0.00492 0.41244 D86 0.00427 0.00013 0.00000 -0.00335 -0.00332 0.00095 D87 2.14790 0.00011 0.00000 -0.00027 -0.00025 2.14766 D88 2.55760 -0.00016 0.00000 -0.00629 -0.00642 2.55118 D89 2.14451 0.00001 0.00000 -0.00477 -0.00482 2.13970 D90 -1.99504 0.00000 0.00000 -0.00168 -0.00174 -1.99678 D91 3.09775 -0.00008 0.00000 0.00131 0.00126 3.09901 D92 2.68466 0.00010 0.00000 0.00283 0.00286 2.68752 D93 -1.45489 0.00009 0.00000 0.00592 0.00593 -1.44896 D94 2.08220 -0.00008 0.00000 0.00001 -0.00002 2.08218 D95 1.66912 0.00010 0.00000 0.00154 0.00158 1.67070 D96 -2.47043 0.00009 0.00000 0.00462 0.00465 -2.46578 D97 -2.01502 0.00002 0.00000 -0.00044 -0.00055 -2.01556 D98 -0.95965 0.00020 0.00000 0.01439 0.01466 -0.94499 D99 0.81288 0.00046 0.00000 0.01142 0.01147 0.82435 D100 0.47351 0.00034 0.00000 0.00673 0.00678 0.48030 D101 -1.20777 0.00047 0.00000 0.00844 0.00850 -1.19927 D102 1.66694 0.00014 0.00000 -0.00986 -0.00980 1.65714 D103 0.39565 0.00018 0.00000 0.00632 0.00633 0.40198 D104 0.05628 0.00006 0.00000 0.00163 0.00164 0.05792 D105 -1.62500 0.00018 0.00000 0.00333 0.00335 -1.62165 D106 1.24971 -0.00015 0.00000 -0.01496 -0.01495 1.23476 D107 -0.00210 -0.00006 0.00000 0.00162 0.00163 -0.00048 D108 -0.34147 -0.00018 0.00000 -0.00307 -0.00306 -0.34453 D109 -2.02275 -0.00006 0.00000 -0.00137 -0.00135 -2.02410 D110 0.85196 -0.00039 0.00000 -0.01966 -0.01965 0.83231 D111 -1.34807 -0.00049 0.00000 -0.00757 -0.00754 -1.35561 D112 -1.68743 -0.00061 0.00000 -0.01226 -0.01223 -1.69967 D113 2.91447 -0.00049 0.00000 -0.01055 -0.01052 2.90395 D114 -0.49401 -0.00081 0.00000 -0.02885 -0.02882 -0.52283 D115 2.28103 0.00074 0.00000 0.01947 0.01947 2.30050 D116 1.94167 0.00062 0.00000 0.01479 0.01478 1.95645 D117 0.26038 0.00075 0.00000 0.01649 0.01649 0.27687 D118 3.13509 0.00042 0.00000 -0.00181 -0.00181 3.13329 D119 -0.00218 -0.00006 0.00000 0.00155 0.00155 -0.00063 D120 -0.39534 -0.00023 0.00000 -0.00298 -0.00304 -0.39838 D121 -2.26047 -0.00051 0.00000 -0.02598 -0.02589 -2.28637 D122 1.30999 0.00016 0.00000 0.02992 0.02984 1.33983 D123 -0.84792 0.00052 0.00000 0.01750 0.01752 -0.83040 D124 -1.24108 0.00034 0.00000 0.01298 0.01293 -1.22815 D125 -3.10621 0.00007 0.00000 -0.01002 -0.00993 -3.11614 D126 0.46426 0.00074 0.00000 0.04587 0.04580 0.51006 D127 2.02610 0.00019 0.00000 -0.00043 -0.00039 2.02571 D128 1.63294 0.00002 0.00000 -0.00495 -0.00498 1.62796 D129 -0.23220 -0.00025 0.00000 -0.02796 -0.02783 -0.26003 D130 -2.94492 0.00042 0.00000 0.02794 0.02790 -2.91702 Item Value Threshold Converged? Maximum Force 0.003454 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.059407 0.001800 NO RMS Displacement 0.008843 0.001200 NO Predicted change in Energy=-2.079929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047635 -1.208293 -0.250555 2 1 0 -0.893911 -1.274022 -1.310826 3 1 0 -1.352942 -2.126116 0.217567 4 6 0 -1.427885 0.001739 0.307166 5 1 0 -1.791196 0.000692 1.319288 6 6 0 -1.053793 1.206385 -0.248754 7 1 0 -1.347057 2.125559 0.223931 8 1 0 -0.885582 1.279248 -1.306073 9 6 0 1.045836 -1.209309 0.250699 10 1 0 0.892027 -1.274553 1.310994 11 1 0 1.350057 -2.127525 -0.217319 12 6 0 1.427654 0.000028 -0.307301 13 1 0 1.790464 -0.001855 -1.319645 14 6 0 1.055499 1.205317 0.248686 15 1 0 1.349973 2.124026 -0.224092 16 1 0 0.888527 1.277266 1.306284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073372 0.000000 3 H 1.074593 1.809078 0.000000 4 C 1.385576 2.128519 2.131058 0.000000 5 H 2.116349 3.057371 2.434987 1.075354 0.000000 6 C 2.414686 2.702957 3.378240 1.378464 2.110975 7 H 3.380734 3.757389 4.251684 2.126987 2.431486 8 H 2.707072 2.553288 3.759842 2.128066 3.057346 9 C 2.152644 2.491018 2.568223 2.754836 3.264159 10 H 2.491006 3.172304 2.638300 2.831710 2.970859 11 H 2.568077 2.638109 2.737761 3.539182 4.093646 12 C 2.755052 2.831948 3.539447 2.920903 3.606492 13 H 3.263931 2.970581 4.093471 3.606147 4.448849 14 C 3.240050 3.518438 4.110962 2.760293 3.271236 15 H 4.105310 4.214586 5.056137 3.535935 4.093594 16 H 3.514323 4.066376 4.218115 2.826830 2.968286 6 7 8 9 10 6 C 0.000000 7 H 1.074392 0.000000 8 H 1.073093 1.808346 0.000000 9 C 3.239363 4.104632 3.513806 0.000000 10 H 3.517681 4.213783 4.065813 1.073377 0.000000 11 H 4.110284 5.055478 4.217769 1.074575 1.809169 12 C 2.759765 3.535409 2.825776 1.385512 2.128457 13 H 3.270542 4.092989 2.966923 2.116222 3.057320 14 C 2.167155 2.572885 2.488080 2.414647 2.702772 15 H 2.573085 2.733990 2.623364 3.380688 3.757199 16 H 2.489131 2.624676 3.157827 2.705930 2.551826 11 12 13 14 15 11 H 0.000000 12 C 2.130868 0.000000 13 H 2.434657 1.075395 0.000000 14 C 3.378130 1.378530 2.111185 0.000000 15 H 4.251557 2.127047 2.431798 1.074365 0.000000 16 H 3.758587 2.127358 3.056982 1.073111 1.808863 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 -1.047329 1.207128 0.254945 2 1 0 -0.889240 1.272924 1.314570 3 1 0 -1.355173 2.124769 -0.211873 4 6 0 -1.429114 -0.003131 -0.301231 5 1 0 -1.796631 -0.002287 -1.311833 6 6 0 -1.051936 -1.207552 0.253088 7 1 0 -1.346570 -2.126901 -0.218405 8 1 0 -0.879283 -1.280340 1.309696 9 6 0 1.044039 1.209512 -0.255011 10 1 0 0.885779 1.274689 -1.314654 11 1 0 1.349610 2.127909 0.211770 12 6 0 1.428954 0.000404 0.301356 13 1 0 1.795969 0.002490 1.312183 14 6 0 1.055268 -1.205108 -0.253120 15 1 0 1.352298 -2.123641 0.218399 16 1 0 0.883946 -1.277131 -1.310016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5689856 3.7494940 2.3651566 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 228.7065379084 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) = -231.616737165 A.U. after 11 cycles Convg = 0.3322D-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 0.010934234 -0.000026444 0.003033055 2 1 0.000396890 -0.000177121 0.000091485 3 1 0.000541602 -0.000314603 -0.000026212 4 6 -0.001023767 -0.000431561 -0.000418156 5 1 -0.000078140 -0.000023814 0.000433371 6 6 0.006370658 0.001050390 0.001666847 7 1 0.000411967 0.000337526 0.000131510 8 1 0.000264826 -0.000377283 0.000104307 9 6 -0.010918875 -0.000067060 -0.003021862 10 1 -0.000385068 -0.000190411 -0.000094062 11 1 -0.000548944 -0.000339791 0.000040939 12 6 0.001034461 -0.000364853 0.000323244 13 1 0.000077417 -0.000007270 -0.000408398 14 6 -0.006309495 0.000802956 -0.001632589 15 1 -0.000431478 0.000364391 -0.000093199 16 1 -0.000336289 -0.000235051 -0.000130280 ------------------------------------------------------------------- Cartesian Forces: Max 0.010934234 RMS 0.002700409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002448627 RMS 0.000423526 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02306 0.00569 0.01505 0.01954 0.02591 Eigenvalues --- 0.02631 0.03405 0.03782 0.03962 0.03980 Eigenvalues --- 0.04228 0.04278 0.04343 0.04957 0.05020 Eigenvalues --- 0.05372 0.05402 0.05940 0.06179 0.06184 Eigenvalues --- 0.06300 0.06949 0.07154 0.07610 0.07941 Eigenvalues --- 0.10038 0.10344 0.12656 0.25502 0.25845 Eigenvalues --- 0.26073 0.27756 0.27802 0.28649 0.28953 Eigenvalues --- 0.29137 0.31886 0.34029 0.34735 0.35081 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R18 R4 R21 R19 R9 1 -0.32393 0.30773 -0.23952 -0.23897 0.23157 R6 R5 R8 R23 R20 1 0.23135 0.17283 0.17266 -0.16205 -0.15904 RFO step: Lambda0=8.235410601D-05 Lambda=-3.51238332D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.00892934 RMS(Int)= 0.00011514 Iteration 2 RMS(Cart)= 0.00008053 RMS(Int)= 0.00007895 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02838 0.00037 0.00000 0.00089 0.00077 2.02915 R2 2.03069 0.00074 0.00000 0.00101 0.00092 2.03161 R3 2.61836 0.00085 0.00000 0.00092 0.00080 2.61916 R4 4.06791 -0.00245 0.00000 -0.09294 -0.09292 3.97499 R5 4.70732 -0.00158 0.00000 -0.06749 -0.06744 4.63988 R6 4.85296 -0.00158 0.00000 -0.06970 -0.06967 4.78329 R7 5.20629 -0.00110 0.00000 -0.06480 -0.06472 5.14157 R8 4.70734 -0.00158 0.00000 -0.06762 -0.06757 4.63978 R9 4.85324 -0.00159 0.00000 -0.06970 -0.06966 4.78358 R10 2.03212 0.00043 0.00000 0.00061 0.00061 2.03273 R11 2.60492 0.00106 0.00000 0.00861 0.00848 2.61340 R12 5.20589 -0.00109 0.00000 -0.06452 -0.06445 5.14144 R13 5.21620 -0.00058 0.00000 -0.06970 -0.06965 5.14654 R14 5.34193 -0.00034 0.00000 -0.03419 -0.03415 5.30778 R15 2.03031 0.00059 0.00000 0.00146 0.00140 2.03171 R16 2.02785 0.00024 0.00000 0.00144 0.00144 2.02929 R17 5.21520 -0.00057 0.00000 -0.06991 -0.06988 5.14532 R18 4.09533 -0.00151 0.00000 -0.11152 -0.11159 3.98374 R19 4.86243 -0.00093 0.00000 -0.08043 -0.08042 4.78201 R20 4.70378 -0.00078 0.00000 -0.06533 -0.06532 4.63846 R21 4.86205 -0.00091 0.00000 -0.08020 -0.08019 4.78186 R22 5.33994 -0.00035 0.00000 -0.03517 -0.03513 5.30481 R23 4.70179 -0.00077 0.00000 -0.06599 -0.06599 4.63580 R24 2.02839 0.00036 0.00000 0.00089 0.00077 2.02916 R25 2.03065 0.00074 0.00000 0.00101 0.00093 2.03158 R26 2.61824 0.00088 0.00000 0.00092 0.00080 2.61904 R27 2.03220 0.00041 0.00000 0.00058 0.00058 2.03278 R28 2.60504 0.00104 0.00000 0.00862 0.00849 2.61354 R29 2.03026 0.00060 0.00000 0.00147 0.00141 2.03166 R30 2.02789 0.00027 0.00000 0.00142 0.00143 2.02932 A1 2.00281 -0.00013 0.00000 -0.00497 -0.00512 1.99769 A2 2.08333 -0.00008 0.00000 -0.00344 -0.00356 2.07977 A3 2.10143 0.00048 0.00000 0.01559 0.01566 2.11709 A4 1.42746 0.00008 0.00000 0.00549 0.00546 1.43292 A5 1.44833 0.00012 0.00000 0.00557 0.00557 1.45390 A6 2.08585 -0.00010 0.00000 -0.00416 -0.00427 2.08158 A7 1.49615 -0.00001 0.00000 0.00451 0.00447 1.50062 A8 1.52468 -0.00005 0.00000 0.00417 0.00413 1.52881 A9 2.26378 0.00042 0.00000 0.01515 0.01519 2.27898 A10 1.55539 0.00013 0.00000 0.00432 0.00434 1.55973 A11 2.16955 0.00054 0.00000 0.01380 0.01390 2.18345 A12 1.44228 0.00006 0.00000 0.00339 0.00337 1.44566 A13 0.73080 0.00043 0.00000 0.01013 0.01020 0.74100 A14 0.82981 0.00045 0.00000 0.01120 0.01127 0.84108 A15 0.82086 0.00051 0.00000 0.01091 0.01099 0.83186 A16 2.06090 0.00000 0.00000 0.00086 0.00083 2.06173 A17 2.12513 -0.00006 0.00000 -0.00490 -0.00507 2.12006 A18 1.69649 -0.00003 0.00000 -0.00180 -0.00177 1.69471 A19 1.88750 -0.00009 0.00000 -0.00312 -0.00319 1.88431 A20 2.06248 -0.00003 0.00000 -0.00127 -0.00128 2.06120 A21 1.89889 0.00007 0.00000 0.00252 0.00253 1.90143 A22 1.90109 0.00006 0.00000 0.00213 0.00212 1.90321 A23 1.51540 -0.00002 0.00000 -0.00149 -0.00145 1.51395 A24 1.70340 0.00014 0.00000 -0.00578 -0.00576 1.69764 A25 0.90635 0.00050 0.00000 0.01298 0.01306 0.91941 A26 1.01194 0.00044 0.00000 0.01116 0.01116 1.02310 A27 2.08995 0.00003 0.00000 -0.00649 -0.00675 2.08320 A28 2.09352 -0.00029 0.00000 -0.00672 -0.00702 2.08650 A29 1.44100 -0.00016 0.00000 0.00419 0.00415 1.44515 A30 2.16678 0.00025 0.00000 0.01772 0.01781 2.18458 A31 2.00224 0.00008 0.00000 -0.00638 -0.00682 1.99542 A32 2.25072 0.00037 0.00000 0.02056 0.02065 2.27137 A33 1.51644 -0.00006 0.00000 0.00843 0.00840 1.52484 A34 1.48447 0.00007 0.00000 0.00719 0.00718 1.49165 A35 1.40888 0.00022 0.00000 0.01367 0.01364 1.42252 A36 2.08437 0.00042 0.00000 0.02527 0.02533 2.10971 A37 0.81772 0.00044 0.00000 0.01309 0.01319 0.83091 A38 0.82858 0.00031 0.00000 0.01242 0.01248 0.84106 A39 0.73009 0.00031 0.00000 0.01076 0.01081 0.74090 A40 0.73074 0.00043 0.00000 0.01015 0.01022 0.74096 A41 0.82988 0.00044 0.00000 0.01117 0.01124 0.84112 A42 2.10141 0.00049 0.00000 0.01568 0.01575 2.11715 A43 1.49596 0.00000 0.00000 0.00451 0.00447 1.50043 A44 1.55560 0.00012 0.00000 0.00419 0.00420 1.55980 A45 0.82097 0.00050 0.00000 0.01086 0.01095 0.83191 A46 1.42751 0.00008 0.00000 0.00555 0.00552 1.43303 A47 1.52455 -0.00005 0.00000 0.00417 0.00412 1.52868 A48 2.16976 0.00053 0.00000 0.01366 0.01375 2.18352 A49 1.44829 0.00012 0.00000 0.00566 0.00566 1.45395 A50 2.26372 0.00042 0.00000 0.01510 0.01515 2.27886 A51 1.44245 0.00005 0.00000 0.00329 0.00327 1.44572 A52 2.00298 -0.00013 0.00000 -0.00503 -0.00518 1.99781 A53 2.08332 -0.00009 0.00000 -0.00342 -0.00354 2.07978 A54 2.08566 -0.00009 0.00000 -0.00409 -0.00419 2.08146 A55 0.90642 0.00050 0.00000 0.01304 0.01312 0.91954 A56 1.01259 0.00042 0.00000 0.01131 0.01132 1.02391 A57 1.89836 0.00008 0.00000 0.00244 0.00245 1.90081 A58 1.70380 0.00013 0.00000 -0.00569 -0.00567 1.69812 A59 1.69634 -0.00003 0.00000 -0.00169 -0.00166 1.69467 A60 1.90084 0.00005 0.00000 0.00206 0.00205 1.90290 A61 1.88798 -0.00010 0.00000 -0.00288 -0.00294 1.88503 A62 1.51501 -0.00002 0.00000 -0.00162 -0.00159 1.51342 A63 2.06073 0.00000 0.00000 0.00088 0.00085 2.06159 A64 2.12507 -0.00006 0.00000 -0.00494 -0.00511 2.11996 A65 2.06267 -0.00003 0.00000 -0.00121 -0.00122 2.06145 A66 0.81762 0.00044 0.00000 0.01307 0.01317 0.83078 A67 0.82889 0.00030 0.00000 0.01244 0.01252 0.84141 A68 1.44062 -0.00016 0.00000 0.00411 0.00407 1.44469 A69 2.25078 0.00036 0.00000 0.02037 0.02046 2.27124 A70 0.73004 0.00031 0.00000 0.01080 0.01084 0.74089 A71 2.16631 0.00025 0.00000 0.01757 0.01766 2.18396 A72 1.51663 -0.00007 0.00000 0.00832 0.00829 1.52493 A73 1.41031 0.00020 0.00000 0.01409 0.01408 1.42439 A74 1.48413 0.00008 0.00000 0.00697 0.00695 1.49108 A75 2.08572 0.00041 0.00000 0.02577 0.02584 2.11156 A76 2.08999 0.00004 0.00000 -0.00658 -0.00682 2.08316 A77 2.09222 -0.00026 0.00000 -0.00670 -0.00704 2.08518 A78 2.00315 0.00004 0.00000 -0.00640 -0.00682 1.99632 D1 2.90339 -0.00026 0.00000 -0.01010 -0.01007 2.89332 D2 -0.52326 -0.00062 0.00000 -0.03160 -0.03156 -0.55482 D3 -1.35570 -0.00022 0.00000 -0.00837 -0.00835 -1.36405 D4 -1.69997 -0.00034 0.00000 -0.01333 -0.01332 -1.71328 D5 0.27629 0.00044 0.00000 0.01830 0.01830 0.29459 D6 3.13283 0.00008 0.00000 -0.00321 -0.00319 3.12963 D7 2.30039 0.00049 0.00000 0.02002 0.02002 2.32041 D8 1.95612 0.00036 0.00000 0.01507 0.01505 1.97117 D9 -1.19994 0.00037 0.00000 0.01036 0.01043 -1.18951 D10 1.65659 0.00001 0.00000 -0.01115 -0.01106 1.64553 D11 0.82415 0.00042 0.00000 0.01208 0.01215 0.83631 D12 0.47989 0.00029 0.00000 0.00712 0.00719 0.48707 D13 -1.62242 0.00016 0.00000 0.00452 0.00453 -1.61788 D14 1.23412 -0.00020 0.00000 -0.01699 -0.01696 1.21716 D15 0.40168 0.00020 0.00000 0.00624 0.00625 0.40793 D16 0.05741 0.00008 0.00000 0.00129 0.00129 0.05870 D17 -2.02472 -0.00007 0.00000 -0.00062 -0.00062 -2.02534 D18 0.83182 -0.00043 0.00000 -0.02213 -0.02211 0.80970 D19 -0.00062 -0.00002 0.00000 0.00110 0.00110 0.00048 D20 -0.34489 -0.00015 0.00000 -0.00385 -0.00386 -0.34875 D21 1.70064 -0.00003 0.00000 -0.00092 -0.00092 1.69972 D22 1.24571 0.00000 0.00000 -0.00239 -0.00238 1.24333 D23 -0.03961 -0.00014 0.00000 -0.00453 -0.00457 -0.04418 D24 2.11201 -0.00008 0.00000 -0.00777 -0.00781 2.10419 D25 -2.54931 0.00002 0.00000 0.00149 0.00151 -2.54781 D26 -3.00424 0.00005 0.00000 0.00002 0.00005 -3.00419 D27 1.99362 -0.00009 0.00000 -0.00212 -0.00214 1.99148 D28 -2.13794 -0.00003 0.00000 -0.00537 -0.00538 -2.14333 D29 -0.41012 0.00010 0.00000 0.00462 0.00470 -0.40542 D30 -0.86505 0.00012 0.00000 0.00316 0.00324 -0.86181 D31 -2.15037 -0.00002 0.00000 0.00101 0.00105 -2.14932 D32 0.00125 0.00004 0.00000 -0.00223 -0.00219 -0.00094 D33 -2.07824 0.00008 0.00000 0.00430 0.00432 -2.07392 D34 -2.53317 0.00010 0.00000 0.00283 0.00287 -2.53030 D35 2.46469 -0.00004 0.00000 0.00069 0.00068 2.46537 D36 -1.66687 0.00002 0.00000 -0.00255 -0.00257 -1.66944 D37 -3.09389 -0.00006 0.00000 0.00093 0.00091 -3.09298 D38 2.73437 -0.00003 0.00000 -0.00054 -0.00055 2.73382 D39 1.44905 -0.00017 0.00000 -0.00268 -0.00274 1.44631 D40 -2.68252 -0.00012 0.00000 -0.00593 -0.00598 -2.68850 D41 -3.11604 0.00016 0.00000 -0.00406 -0.00403 -3.12006 D42 0.50958 0.00055 0.00000 0.04319 0.04308 0.55266 D43 -0.83013 0.00050 0.00000 0.02112 0.02112 -0.80901 D44 -1.22797 0.00031 0.00000 0.01702 0.01698 -1.21099 D45 -0.25975 -0.00019 0.00000 -0.02525 -0.02518 -0.28493 D46 -2.91732 0.00020 0.00000 0.02200 0.02193 -2.89539 D47 2.02616 0.00015 0.00000 -0.00007 -0.00004 2.02612 D48 1.62831 -0.00005 0.00000 -0.00417 -0.00417 1.62414 D49 -2.28639 -0.00036 0.00000 -0.02395 -0.02391 -2.31030 D50 1.33923 0.00003 0.00000 0.02331 0.02320 1.36242 D51 -0.00048 -0.00002 0.00000 0.00124 0.00123 0.00075 D52 -0.39833 -0.00022 0.00000 -0.00287 -0.00290 -0.40123 D53 2.46448 -0.00004 0.00000 0.00061 0.00060 2.46509 D54 1.44902 -0.00018 0.00000 -0.00283 -0.00288 1.44614 D55 -0.03974 -0.00015 0.00000 -0.00467 -0.00471 -0.04445 D56 1.99367 -0.00010 0.00000 -0.00228 -0.00229 1.99138 D57 -2.15046 -0.00002 0.00000 0.00085 0.00089 -2.14957 D58 -1.66729 0.00003 0.00000 -0.00271 -0.00272 -1.67001 D59 -2.68275 -0.00012 0.00000 -0.00615 -0.00621 -2.68896 D60 2.11167 -0.00009 0.00000 -0.00800 -0.00803 2.10364 D61 -2.13810 -0.00004 0.00000 -0.00560 -0.00562 -2.14372 D62 0.00095 0.00004 0.00000 -0.00248 -0.00244 -0.00148 D63 -2.07854 0.00009 0.00000 0.00424 0.00427 -2.07427 D64 -3.09400 -0.00006 0.00000 0.00080 0.00078 -3.09322 D65 1.70042 -0.00003 0.00000 -0.00104 -0.00104 1.69938 D66 -2.54935 0.00002 0.00000 0.00135 0.00137 -2.54797 D67 -0.41029 0.00010 0.00000 0.00448 0.00455 -0.40574 D68 -2.53363 0.00011 0.00000 0.00280 0.00283 -2.53080 D69 2.73409 -0.00003 0.00000 -0.00064 -0.00065 2.73344 D70 1.24533 0.00000 0.00000 -0.00249 -0.00248 1.24285 D71 -3.00444 0.00005 0.00000 -0.00009 -0.00006 -3.00451 D72 -0.86539 0.00013 0.00000 0.00304 0.00312 -0.86227 D73 2.68773 0.00010 0.00000 0.00475 0.00482 2.69255 D74 1.67109 0.00002 0.00000 0.00216 0.00221 1.67330 D75 0.00125 0.00004 0.00000 -0.00222 -0.00219 -0.00094 D76 2.13973 0.00009 0.00000 -0.00007 -0.00007 2.13966 D77 -1.44839 0.00010 0.00000 0.00562 0.00567 -1.44272 D78 -2.46504 0.00002 0.00000 0.00304 0.00307 -2.46197 D79 2.14831 0.00005 0.00000 -0.00135 -0.00134 2.14697 D80 -1.99639 0.00009 0.00000 0.00080 0.00078 -1.99562 D81 3.09908 -0.00006 0.00000 0.00112 0.00111 3.10019 D82 2.08244 -0.00014 0.00000 -0.00147 -0.00150 2.08094 D83 0.41260 -0.00012 0.00000 -0.00585 -0.00590 0.40670 D84 2.55108 -0.00007 0.00000 -0.00370 -0.00379 2.54730 D85 0.41244 -0.00012 0.00000 -0.00599 -0.00604 0.40639 D86 0.00095 0.00004 0.00000 -0.00247 -0.00243 -0.00148 D87 2.14766 0.00005 0.00000 -0.00154 -0.00153 2.14613 D88 2.55118 -0.00009 0.00000 -0.00357 -0.00366 2.54752 D89 2.13970 0.00007 0.00000 -0.00005 -0.00005 2.13965 D90 -1.99678 0.00008 0.00000 0.00088 0.00086 -1.99592 D91 3.09901 -0.00007 0.00000 0.00111 0.00110 3.10011 D92 2.68752 0.00009 0.00000 0.00464 0.00471 2.69223 D93 -1.44896 0.00010 0.00000 0.00557 0.00562 -1.44334 D94 2.08218 -0.00014 0.00000 -0.00142 -0.00146 2.08072 D95 1.67070 0.00002 0.00000 0.00211 0.00215 1.67285 D96 -2.46578 0.00003 0.00000 0.00303 0.00306 -2.46272 D97 -2.01556 -0.00012 0.00000 -0.00218 -0.00226 -2.01782 D98 -0.94499 0.00037 0.00000 0.01501 0.01522 -0.92978 D99 0.82435 0.00041 0.00000 0.01219 0.01226 0.83662 D100 0.48030 0.00029 0.00000 0.00722 0.00728 0.48758 D101 -1.19927 0.00037 0.00000 0.01047 0.01054 -1.18873 D102 1.65714 0.00001 0.00000 -0.01085 -0.01076 1.64638 D103 0.40198 0.00019 0.00000 0.00633 0.00634 0.40832 D104 0.05792 0.00007 0.00000 0.00135 0.00136 0.05928 D105 -1.62165 0.00015 0.00000 0.00460 0.00462 -1.61703 D106 1.23476 -0.00021 0.00000 -0.01672 -0.01669 1.21808 D107 -0.00048 -0.00002 0.00000 0.00123 0.00123 0.00075 D108 -0.34453 -0.00015 0.00000 -0.00375 -0.00375 -0.34828 D109 -2.02410 -0.00007 0.00000 -0.00050 -0.00049 -2.02460 D110 0.83231 -0.00042 0.00000 -0.02182 -0.02180 0.81051 D111 -1.35561 -0.00022 0.00000 -0.00829 -0.00826 -1.36387 D112 -1.69967 -0.00034 0.00000 -0.01326 -0.01325 -1.71291 D113 2.90395 -0.00026 0.00000 -0.01001 -0.00998 2.89396 D114 -0.52283 -0.00062 0.00000 -0.03133 -0.03129 -0.55412 D115 2.30050 0.00048 0.00000 0.02005 0.02005 2.32055 D116 1.95645 0.00035 0.00000 0.01507 0.01506 1.97151 D117 0.27687 0.00044 0.00000 0.01832 0.01832 0.29520 D118 3.13329 0.00008 0.00000 -0.00300 -0.00298 3.13030 D119 -0.00063 -0.00002 0.00000 0.00111 0.00111 0.00048 D120 -0.39838 -0.00022 0.00000 -0.00306 -0.00309 -0.40147 D121 -2.28637 -0.00036 0.00000 -0.02377 -0.02373 -2.31010 D122 1.33983 0.00003 0.00000 0.02358 0.02347 1.36330 D123 -0.83040 0.00050 0.00000 0.02080 0.02080 -0.80960 D124 -1.22815 0.00030 0.00000 0.01663 0.01660 -1.21155 D125 -3.11614 0.00016 0.00000 -0.00408 -0.00405 -3.12019 D126 0.51006 0.00055 0.00000 0.04327 0.04316 0.55322 D127 2.02571 0.00015 0.00000 -0.00022 -0.00018 2.02552 D128 1.62796 -0.00005 0.00000 -0.00439 -0.00438 1.62358 D129 -0.26003 -0.00019 0.00000 -0.02510 -0.02503 -0.28506 D130 -2.91702 0.00020 0.00000 0.02226 0.02218 -2.89484 Item Value Threshold Converged? Maximum Force 0.002449 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.054938 0.001800 NO RMS Displacement 0.008924 0.001200 NO Predicted change in Energy=-1.525234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023385 -1.208302 -0.246170 2 1 0 -0.877903 -1.274398 -1.307992 3 1 0 -1.337899 -2.125605 0.217982 4 6 0 -1.414644 0.000349 0.307969 5 1 0 -1.779248 -0.000115 1.319969 6 6 0 -1.024734 1.207243 -0.243332 7 1 0 -1.331386 2.124672 0.225924 8 1 0 -0.875547 1.281273 -1.304192 9 6 0 1.021620 -1.209281 0.246321 10 1 0 0.876129 -1.274866 1.308180 11 1 0 1.335036 -2.127029 -0.217661 12 6 0 1.414265 -0.001330 -0.308209 13 1 0 1.778217 -0.002619 -1.320471 14 6 0 1.026427 1.206203 0.243337 15 1 0 1.334170 2.123136 -0.226121 16 1 0 0.878915 1.279255 1.304516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073778 0.000000 3 H 1.075081 1.806861 0.000000 4 C 1.385998 2.127064 2.129241 0.000000 5 H 2.117507 3.056534 2.434516 1.075677 0.000000 6 C 2.415547 2.704368 3.379165 1.382952 2.114454 7 H 3.380304 3.756624 4.250289 2.127536 2.431509 8 H 2.709105 2.555674 3.759999 2.128486 3.056934 9 C 2.103472 2.455263 2.531359 2.720733 3.234140 10 H 2.455319 3.149760 2.610404 2.806107 2.945531 11 H 2.531210 2.610153 2.708204 3.516072 4.072693 12 C 2.720803 2.806118 3.516223 2.895238 3.584618 13 H 3.233693 2.944920 4.072356 3.584158 4.430292 14 C 3.204869 3.490914 4.085538 2.723433 3.238233 15 H 4.081293 4.196063 5.038748 3.513895 4.073323 16 H 3.494469 4.053733 4.205697 2.808758 2.950061 6 7 8 9 10 6 C 0.000000 7 H 1.075134 0.000000 8 H 1.073853 1.805648 0.000000 9 C 3.204203 4.080723 3.493736 0.000000 10 H 3.490177 4.195386 4.052987 1.073784 0.000000 11 H 4.084916 5.038207 4.205204 1.075067 1.806922 12 C 2.722788 3.513372 2.807185 1.385937 2.127016 13 H 3.237365 4.072633 2.948069 2.117383 3.056498 14 C 2.108106 2.530449 2.453159 2.415492 2.704105 15 H 2.530530 2.703616 2.598811 3.380221 3.756368 16 H 2.454567 2.600678 3.143803 2.707943 2.554125 11 12 13 14 15 11 H 0.000000 12 C 2.129101 0.000000 13 H 2.434279 1.075703 0.000000 14 C 3.379082 1.383025 2.114695 0.000000 15 H 4.250173 2.127560 2.431792 1.075111 0.000000 16 H 3.758702 2.127764 3.056550 1.073870 1.806168 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 -1.022161 1.206638 0.256127 2 1 0 -0.866432 1.272873 1.316486 3 1 0 -1.342134 2.123616 -0.204925 4 6 0 -1.417521 -0.002415 -0.294210 5 1 0 -1.791947 -0.002320 -1.302617 6 6 0 -1.021005 -1.208907 0.253247 7 1 0 -1.331243 -2.126651 -0.213027 8 1 0 -0.861434 -1.282793 1.312604 9 6 0 1.017957 1.209768 -0.256223 10 1 0 0.862082 1.275213 -1.316615 11 1 0 1.334907 2.127838 0.204712 12 6 0 1.417241 0.002222 0.294437 13 1 0 1.791016 0.003880 1.303113 14 6 0 1.025326 -1.205710 -0.253340 15 1 0 1.338579 -2.122326 0.213083 16 1 0 0.867581 -1.278903 -1.313036 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5717133 3.8650492 2.4087081 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9107525777 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) = -231.618240513 A.U. after 11 cycles Convg = 0.4129D-08 -V/T = 2.0019 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 0.006285619 0.000580280 0.001938406 2 1 0.000428069 -0.000228127 0.000182501 3 1 0.000836556 -0.000320256 0.000088281 4 6 -0.001901068 -0.000298904 -0.000194272 5 1 -0.000041987 -0.000088245 0.000193511 6 6 0.004630222 0.000504079 0.001223456 7 1 0.000655913 0.000206671 0.000166340 8 1 0.000364383 -0.000314111 0.000304018 9 6 -0.006278605 0.000535380 -0.001934473 10 1 -0.000417127 -0.000234688 -0.000183555 11 1 -0.000845154 -0.000338113 -0.000080779 12 6 0.001933846 -0.000242311 0.000141242 13 1 0.000038757 -0.000070236 -0.000179296 14 6 -0.004550470 0.000246023 -0.001212837 15 1 -0.000674873 0.000235262 -0.000121930 16 1 -0.000464081 -0.000172705 -0.000330614 ------------------------------------------------------------------- Cartesian Forces: Max 0.006285619 RMS 0.001732096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001394353 RMS 0.000271859 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02304 0.00622 0.01496 0.01962 0.02553 Eigenvalues --- 0.02625 0.03387 0.03776 0.03946 0.03967 Eigenvalues --- 0.04209 0.04281 0.04306 0.04970 0.05020 Eigenvalues --- 0.05378 0.05440 0.05977 0.06211 0.06228 Eigenvalues --- 0.06287 0.06963 0.07231 0.07592 0.07957 Eigenvalues --- 0.10085 0.10425 0.12811 0.25251 0.25631 Eigenvalues --- 0.25898 0.27566 0.27630 0.28372 0.28717 Eigenvalues --- 0.28898 0.31794 0.33888 0.34525 0.34933 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R18 R4 R21 R19 R9 1 -0.32935 0.30330 -0.24338 -0.24286 0.22685 R6 R5 R8 R23 R20 1 0.22663 0.16872 0.16854 -0.16582 -0.16288 RFO step: Lambda0=8.529877629D-06 Lambda=-1.72365910D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.00905048 RMS(Int)= 0.00011162 Iteration 2 RMS(Cart)= 0.00007833 RMS(Int)= 0.00007489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02915 0.00019 0.00000 0.00065 0.00051 2.02965 R2 2.03161 0.00046 0.00000 0.00080 0.00067 2.03228 R3 2.61916 0.00038 0.00000 0.00259 0.00251 2.62166 R4 3.97499 -0.00139 0.00000 -0.09912 -0.09911 3.87587 R5 4.63988 -0.00103 0.00000 -0.07361 -0.07356 4.56632 R6 4.78329 -0.00104 0.00000 -0.07806 -0.07800 4.70530 R7 5.14157 -0.00051 0.00000 -0.06274 -0.06267 5.07890 R8 4.63978 -0.00103 0.00000 -0.07375 -0.07370 4.56607 R9 4.78358 -0.00105 0.00000 -0.07808 -0.07802 4.70556 R10 2.03273 0.00020 0.00000 0.00035 0.00035 2.03308 R11 2.61340 0.00065 0.00000 0.00715 0.00705 2.62045 R12 5.14144 -0.00050 0.00000 -0.06236 -0.06230 5.07914 R13 5.14654 -0.00024 0.00000 -0.06216 -0.06213 5.08442 R14 5.30778 -0.00025 0.00000 -0.03617 -0.03611 5.27168 R15 2.03171 0.00036 0.00000 0.00084 0.00076 2.03247 R16 2.02929 0.00007 0.00000 0.00097 0.00094 2.03022 R17 5.14532 -0.00023 0.00000 -0.06203 -0.06201 5.08332 R18 3.98374 -0.00103 0.00000 -0.10324 -0.10331 3.88043 R19 4.78201 -0.00078 0.00000 -0.07730 -0.07730 4.70471 R20 4.63846 -0.00072 0.00000 -0.06675 -0.06674 4.57172 R21 4.78186 -0.00076 0.00000 -0.07683 -0.07683 4.70502 R22 5.30481 -0.00026 0.00000 -0.03665 -0.03658 5.26823 R23 4.63580 -0.00070 0.00000 -0.06680 -0.06679 4.56900 R24 2.02916 0.00019 0.00000 0.00065 0.00050 2.02966 R25 2.03158 0.00047 0.00000 0.00081 0.00068 2.03226 R26 2.61904 0.00040 0.00000 0.00262 0.00253 2.62157 R27 2.03278 0.00018 0.00000 0.00031 0.00031 2.03310 R28 2.61354 0.00061 0.00000 0.00708 0.00699 2.62053 R29 2.03166 0.00038 0.00000 0.00089 0.00080 2.03247 R30 2.02932 0.00011 0.00000 0.00095 0.00092 2.03024 A1 1.99769 -0.00009 0.00000 -0.00605 -0.00618 1.99151 A2 2.07977 0.00003 0.00000 -0.00373 -0.00388 2.07590 A3 2.11709 0.00021 0.00000 0.01595 0.01603 2.13312 A4 1.43292 -0.00005 0.00000 0.00469 0.00463 1.43755 A5 1.45390 0.00001 0.00000 0.00546 0.00548 1.45938 A6 2.08158 -0.00009 0.00000 -0.00416 -0.00430 2.07728 A7 1.50062 -0.00011 0.00000 0.00262 0.00257 1.50319 A8 1.52881 -0.00016 0.00000 0.00145 0.00140 1.53021 A9 2.27898 0.00010 0.00000 0.01348 0.01353 2.29250 A10 1.55973 0.00014 0.00000 0.00701 0.00702 1.56675 A11 2.18345 0.00044 0.00000 0.01803 0.01816 2.20160 A12 1.44566 0.00019 0.00000 0.00629 0.00629 1.45194 A13 0.74100 0.00027 0.00000 0.01130 0.01139 0.75240 A14 0.84108 0.00025 0.00000 0.01192 0.01201 0.85308 A15 0.83186 0.00027 0.00000 0.01193 0.01202 0.84388 A16 2.06173 0.00005 0.00000 0.00038 0.00035 2.06208 A17 2.12006 -0.00020 0.00000 -0.00665 -0.00688 2.11318 A18 1.69471 -0.00015 0.00000 -0.00543 -0.00542 1.68929 A19 1.88431 -0.00016 0.00000 -0.00681 -0.00687 1.87744 A20 2.06120 0.00005 0.00000 -0.00028 -0.00030 2.06090 A21 1.90143 0.00009 0.00000 0.00278 0.00280 1.90422 A22 1.90321 0.00008 0.00000 0.00294 0.00294 1.90615 A23 1.51395 0.00004 0.00000 -0.00046 -0.00044 1.51351 A24 1.69764 -0.00009 0.00000 -0.00626 -0.00626 1.69138 A25 0.91941 0.00021 0.00000 0.01197 0.01202 0.93143 A26 1.02310 0.00019 0.00000 0.01055 0.01056 1.03366 A27 2.08320 -0.00003 0.00000 -0.00531 -0.00553 2.07767 A28 2.08650 -0.00015 0.00000 -0.00747 -0.00768 2.07882 A29 1.44515 0.00005 0.00000 0.00539 0.00538 1.45053 A30 2.18458 0.00028 0.00000 0.01821 0.01832 2.20291 A31 1.99542 0.00007 0.00000 -0.00552 -0.00582 1.98960 A32 2.27137 0.00013 0.00000 0.01716 0.01722 2.28859 A33 1.52484 -0.00013 0.00000 0.00530 0.00526 1.53011 A34 1.49165 -0.00003 0.00000 0.00558 0.00555 1.49720 A35 1.42252 0.00007 0.00000 0.01030 0.01026 1.43278 A36 2.10971 0.00022 0.00000 0.02115 0.02123 2.13093 A37 0.83091 0.00026 0.00000 0.01234 0.01244 0.84335 A38 0.84106 0.00020 0.00000 0.01151 0.01158 0.85264 A39 0.74090 0.00022 0.00000 0.01083 0.01090 0.75180 A40 0.74096 0.00028 0.00000 0.01132 0.01142 0.75237 A41 0.84112 0.00025 0.00000 0.01189 0.01197 0.85309 A42 2.11715 0.00022 0.00000 0.01606 0.01614 2.13329 A43 1.50043 -0.00011 0.00000 0.00262 0.00257 1.50300 A44 1.55980 0.00013 0.00000 0.00684 0.00685 1.56665 A45 0.83191 0.00027 0.00000 0.01186 0.01195 0.84386 A46 1.43303 -0.00005 0.00000 0.00476 0.00471 1.43773 A47 1.52868 -0.00016 0.00000 0.00146 0.00141 1.53008 A48 2.18352 0.00043 0.00000 0.01783 0.01796 2.20148 A49 1.45395 0.00001 0.00000 0.00554 0.00556 1.45951 A50 2.27886 0.00009 0.00000 0.01343 0.01347 2.29233 A51 1.44572 0.00018 0.00000 0.00615 0.00615 1.45187 A52 1.99781 -0.00009 0.00000 -0.00609 -0.00622 1.99159 A53 2.07978 0.00002 0.00000 -0.00375 -0.00390 2.07588 A54 2.08146 -0.00008 0.00000 -0.00404 -0.00418 2.07729 A55 0.91954 0.00021 0.00000 0.01201 0.01206 0.93160 A56 1.02391 0.00017 0.00000 0.01046 0.01048 1.03438 A57 1.90081 0.00009 0.00000 0.00275 0.00276 1.90357 A58 1.69812 -0.00010 0.00000 -0.00630 -0.00630 1.69182 A59 1.69467 -0.00014 0.00000 -0.00528 -0.00527 1.68940 A60 1.90290 0.00008 0.00000 0.00282 0.00282 1.90572 A61 1.88503 -0.00017 0.00000 -0.00676 -0.00682 1.87821 A62 1.51342 0.00005 0.00000 -0.00061 -0.00059 1.51283 A63 2.06159 0.00005 0.00000 0.00044 0.00041 2.06200 A64 2.11996 -0.00020 0.00000 -0.00668 -0.00690 2.11306 A65 2.06145 0.00005 0.00000 -0.00031 -0.00033 2.06112 A66 0.83078 0.00027 0.00000 0.01234 0.01243 0.84321 A67 0.84141 0.00018 0.00000 0.01141 0.01149 0.85289 A68 1.44469 0.00006 0.00000 0.00545 0.00543 1.45012 A69 2.27124 0.00012 0.00000 0.01688 0.01695 2.28818 A70 0.74089 0.00022 0.00000 0.01089 0.01097 0.75186 A71 2.18396 0.00030 0.00000 0.01821 0.01832 2.20228 A72 1.52493 -0.00014 0.00000 0.00506 0.00503 1.52996 A73 1.42439 0.00003 0.00000 0.01024 0.01021 1.43460 A74 1.49108 -0.00002 0.00000 0.00544 0.00541 1.49649 A75 2.11156 0.00019 0.00000 0.02123 0.02132 2.13288 A76 2.08316 -0.00003 0.00000 -0.00538 -0.00559 2.07758 A77 2.08518 -0.00009 0.00000 -0.00692 -0.00716 2.07802 A78 1.99632 0.00001 0.00000 -0.00596 -0.00624 1.99009 D1 2.89332 -0.00014 0.00000 -0.01066 -0.01065 2.88267 D2 -0.55482 -0.00049 0.00000 -0.03500 -0.03494 -0.58977 D3 -1.36405 -0.00012 0.00000 -0.01055 -0.01053 -1.37458 D4 -1.71328 -0.00016 0.00000 -0.01496 -0.01497 -1.72825 D5 0.29459 0.00018 0.00000 0.01918 0.01918 0.31377 D6 3.12963 -0.00017 0.00000 -0.00516 -0.00511 3.12452 D7 2.32041 0.00020 0.00000 0.01930 0.01930 2.33970 D8 1.97117 0.00016 0.00000 0.01488 0.01486 1.98604 D9 -1.18951 0.00023 0.00000 0.01197 0.01206 -1.17744 D10 1.64553 -0.00012 0.00000 -0.01237 -0.01223 1.63331 D11 0.83631 0.00025 0.00000 0.01209 0.01218 0.84849 D12 0.48707 0.00021 0.00000 0.00767 0.00775 0.49483 D13 -1.61788 0.00013 0.00000 0.00573 0.00573 -1.61215 D14 1.21716 -0.00022 0.00000 -0.01862 -0.01856 1.19860 D15 0.40793 0.00015 0.00000 0.00584 0.00585 0.41378 D16 0.05870 0.00011 0.00000 0.00142 0.00142 0.06012 D17 -2.02534 -0.00002 0.00000 0.00040 0.00039 -2.02494 D18 0.80970 -0.00037 0.00000 -0.02394 -0.02390 0.78581 D19 0.00048 -0.00001 0.00000 0.00052 0.00051 0.00099 D20 -0.34875 -0.00005 0.00000 -0.00390 -0.00392 -0.35268 D21 1.69972 0.00003 0.00000 -0.00072 -0.00072 1.69900 D22 1.24333 0.00004 0.00000 -0.00215 -0.00215 1.24118 D23 -0.04418 -0.00005 0.00000 -0.00493 -0.00497 -0.04915 D24 2.10419 0.00000 0.00000 -0.00735 -0.00740 2.09679 D25 -2.54781 -0.00005 0.00000 0.00004 0.00005 -2.54776 D26 -3.00419 -0.00004 0.00000 -0.00139 -0.00138 -3.00557 D27 1.99148 -0.00013 0.00000 -0.00417 -0.00420 1.98728 D28 -2.14333 -0.00008 0.00000 -0.00659 -0.00664 -2.14996 D29 -0.40542 0.00004 0.00000 0.00562 0.00570 -0.39972 D30 -0.86181 0.00005 0.00000 0.00419 0.00428 -0.85753 D31 -2.14932 -0.00003 0.00000 0.00141 0.00146 -2.14786 D32 -0.00094 0.00001 0.00000 -0.00101 -0.00098 -0.00192 D33 -2.07392 0.00008 0.00000 0.00437 0.00440 -2.06952 D34 -2.53030 0.00008 0.00000 0.00294 0.00297 -2.52734 D35 2.46537 0.00000 0.00000 0.00016 0.00015 2.46552 D36 -1.66944 0.00004 0.00000 -0.00225 -0.00229 -1.67173 D37 -3.09298 -0.00005 0.00000 0.00015 0.00011 -3.09287 D38 2.73382 -0.00005 0.00000 -0.00128 -0.00132 2.73250 D39 1.44631 -0.00013 0.00000 -0.00406 -0.00414 1.44217 D40 -2.68850 -0.00009 0.00000 -0.00648 -0.00658 -2.69508 D41 -3.12006 0.00023 0.00000 0.00174 0.00172 -3.11835 D42 0.55266 0.00043 0.00000 0.04139 0.04126 0.59393 D43 -0.80901 0.00041 0.00000 0.02395 0.02390 -0.78511 D44 -1.21099 0.00026 0.00000 0.01997 0.01992 -1.19107 D45 -0.28493 -0.00012 0.00000 -0.02248 -0.02245 -0.30738 D46 -2.89539 0.00009 0.00000 0.01717 0.01710 -2.87829 D47 2.02612 0.00006 0.00000 -0.00028 -0.00027 2.02586 D48 1.62414 -0.00009 0.00000 -0.00425 -0.00425 1.61989 D49 -2.31030 -0.00018 0.00000 -0.02161 -0.02159 -2.33190 D50 1.36242 0.00002 0.00000 0.01805 0.01795 1.38038 D51 0.00075 0.00000 0.00000 0.00060 0.00059 0.00134 D52 -0.40123 -0.00016 0.00000 -0.00338 -0.00339 -0.40462 D53 2.46509 0.00000 0.00000 0.00005 0.00004 2.46513 D54 1.44614 -0.00014 0.00000 -0.00425 -0.00433 1.44180 D55 -0.04445 -0.00005 0.00000 -0.00515 -0.00518 -0.04964 D56 1.99138 -0.00013 0.00000 -0.00438 -0.00441 1.98697 D57 -2.14957 -0.00004 0.00000 0.00120 0.00125 -2.14832 D58 -1.67001 0.00005 0.00000 -0.00230 -0.00233 -1.67234 D59 -2.68896 -0.00009 0.00000 -0.00661 -0.00671 -2.69567 D60 2.10364 -0.00001 0.00000 -0.00751 -0.00756 2.09608 D61 -2.14372 -0.00009 0.00000 -0.00674 -0.00679 -2.15050 D62 -0.00148 0.00001 0.00000 -0.00115 -0.00112 -0.00261 D63 -2.07427 0.00009 0.00000 0.00439 0.00441 -2.06985 D64 -3.09322 -0.00005 0.00000 0.00008 0.00004 -3.09318 D65 1.69938 0.00003 0.00000 -0.00082 -0.00081 1.69856 D66 -2.54797 -0.00005 0.00000 -0.00005 -0.00004 -2.54802 D67 -0.40574 0.00005 0.00000 0.00553 0.00562 -0.40012 D68 -2.53080 0.00010 0.00000 0.00306 0.00308 -2.52772 D69 2.73344 -0.00004 0.00000 -0.00125 -0.00130 2.73214 D70 1.24285 0.00004 0.00000 -0.00215 -0.00215 1.24070 D71 -3.00451 -0.00004 0.00000 -0.00138 -0.00138 -3.00588 D72 -0.86227 0.00006 0.00000 0.00421 0.00429 -0.85798 D73 2.69255 0.00004 0.00000 0.00595 0.00607 2.69862 D74 1.67330 -0.00005 0.00000 0.00225 0.00232 1.67562 D75 -0.00094 0.00001 0.00000 -0.00100 -0.00098 -0.00192 D76 2.13966 0.00008 0.00000 0.00324 0.00329 2.14294 D77 -1.44272 0.00006 0.00000 0.00480 0.00488 -1.43785 D78 -2.46197 -0.00004 0.00000 0.00109 0.00112 -2.46085 D79 2.14697 0.00002 0.00000 -0.00216 -0.00217 2.14480 D80 -1.99562 0.00009 0.00000 0.00209 0.00210 -1.99352 D81 3.10019 -0.00004 0.00000 0.00071 0.00072 3.10091 D82 2.08094 -0.00014 0.00000 -0.00299 -0.00303 2.07791 D83 0.40670 -0.00008 0.00000 -0.00625 -0.00632 0.40038 D84 2.54730 -0.00001 0.00000 -0.00200 -0.00206 2.54524 D85 0.40639 -0.00008 0.00000 -0.00634 -0.00641 0.39998 D86 -0.00148 0.00001 0.00000 -0.00115 -0.00112 -0.00260 D87 2.14613 0.00003 0.00000 -0.00221 -0.00221 2.14392 D88 2.54752 -0.00002 0.00000 -0.00193 -0.00198 2.54554 D89 2.13965 0.00007 0.00000 0.00326 0.00330 2.14295 D90 -1.99592 0.00008 0.00000 0.00221 0.00221 -1.99371 D91 3.10011 -0.00004 0.00000 0.00074 0.00076 3.10086 D92 2.69223 0.00004 0.00000 0.00593 0.00604 2.69828 D93 -1.44334 0.00006 0.00000 0.00488 0.00495 -1.43839 D94 2.08072 -0.00013 0.00000 -0.00281 -0.00285 2.07787 D95 1.67285 -0.00004 0.00000 0.00238 0.00244 1.67529 D96 -2.46272 -0.00002 0.00000 0.00133 0.00135 -2.46137 D97 -2.01782 -0.00014 0.00000 -0.00346 -0.00351 -2.02133 D98 -0.92978 0.00029 0.00000 0.01462 0.01476 -0.91501 D99 0.83662 0.00024 0.00000 0.01215 0.01224 0.84886 D100 0.48758 0.00020 0.00000 0.00762 0.00770 0.49528 D101 -1.18873 0.00022 0.00000 0.01205 0.01214 -1.17659 D102 1.64638 -0.00013 0.00000 -0.01225 -0.01210 1.63427 D103 0.40832 0.00014 0.00000 0.00585 0.00586 0.41418 D104 0.05928 0.00010 0.00000 0.00132 0.00131 0.06060 D105 -1.61703 0.00012 0.00000 0.00575 0.00575 -1.61128 D106 1.21808 -0.00023 0.00000 -0.01855 -0.01849 1.19959 D107 0.00075 0.00000 0.00000 0.00060 0.00059 0.00134 D108 -0.34828 -0.00005 0.00000 -0.00394 -0.00395 -0.35224 D109 -2.02460 -0.00002 0.00000 0.00049 0.00049 -2.02411 D110 0.81051 -0.00037 0.00000 -0.02380 -0.02375 0.78675 D111 -1.36387 -0.00012 0.00000 -0.01048 -0.01047 -1.37435 D112 -1.71291 -0.00016 0.00000 -0.01502 -0.01502 -1.72793 D113 2.89396 -0.00014 0.00000 -0.01059 -0.01058 2.88339 D114 -0.55412 -0.00049 0.00000 -0.03488 -0.03482 -0.58894 D115 2.32055 0.00020 0.00000 0.01926 0.01925 2.33980 D116 1.97151 0.00015 0.00000 0.01473 0.01471 1.98622 D117 0.29520 0.00018 0.00000 0.01915 0.01915 0.31435 D118 3.13030 -0.00017 0.00000 -0.00514 -0.00509 3.12521 D119 0.00048 -0.00001 0.00000 0.00052 0.00051 0.00099 D120 -0.40147 -0.00017 0.00000 -0.00356 -0.00358 -0.40504 D121 -2.31010 -0.00018 0.00000 -0.02137 -0.02135 -2.33146 D122 1.36330 0.00002 0.00000 0.01821 0.01812 1.38142 D123 -0.80960 0.00041 0.00000 0.02372 0.02368 -0.78592 D124 -1.21155 0.00025 0.00000 0.01964 0.01959 -1.19196 D125 -3.12019 0.00023 0.00000 0.00184 0.00181 -3.11837 D126 0.55322 0.00043 0.00000 0.04141 0.04129 0.59450 D127 2.02552 0.00006 0.00000 -0.00044 -0.00043 2.02510 D128 1.62358 -0.00010 0.00000 -0.00452 -0.00451 1.61907 D129 -0.28506 -0.00012 0.00000 -0.02233 -0.02229 -0.30735 D130 -2.89484 0.00008 0.00000 0.01725 0.01718 -2.87766 Item Value Threshold Converged? Maximum Force 0.001394 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.050476 0.001800 NO RMS Displacement 0.009048 0.001200 NO Predicted change in Energy=-8.770935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997685 -1.207525 -0.240703 2 1 0 -0.860818 -1.274503 -1.303886 3 1 0 -1.319270 -2.124832 0.219396 4 6 0 -1.403883 -0.000318 0.309134 5 1 0 -1.769763 -0.000961 1.320868 6 6 0 -0.998023 1.207752 -0.237434 7 1 0 -1.314822 2.124108 0.228087 8 1 0 -0.864031 1.281502 -1.300839 9 6 0 0.996008 -1.208596 0.240838 10 1 0 0.859215 -1.275069 1.304067 11 1 0 1.316399 -2.126398 -0.219086 12 6 0 1.403465 -0.002057 -0.309417 13 1 0 1.768564 -0.003406 -1.321441 14 6 0 0.999727 1.206592 0.237540 15 1 0 1.317457 2.122470 -0.228284 16 1 0 0.867495 1.279829 1.301211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074046 0.000000 3 H 1.075435 1.803781 0.000000 4 C 1.387325 2.126100 2.128092 0.000000 5 H 2.119058 3.055719 2.434545 1.075859 0.000000 6 C 2.415279 2.705131 3.379054 1.386683 2.117752 7 H 3.379367 3.755479 4.248951 2.127836 2.432501 8 H 2.708692 2.556009 3.757855 2.127562 3.055882 9 C 2.051023 2.416261 2.490073 2.687765 3.205361 10 H 2.416392 3.124088 2.577674 2.781456 2.921500 11 H 2.489935 2.577361 2.671895 3.492731 4.051338 12 C 2.687637 2.781198 3.492722 2.874685 3.567521 13 H 3.204688 2.920555 4.050845 3.566960 4.416057 14 C 3.169595 3.463157 4.059121 2.690557 3.209651 15 H 4.055725 4.176269 5.019195 3.492955 4.054597 16 H 3.470350 4.037104 4.188554 2.789651 2.931884 6 7 8 9 10 6 C 0.000000 7 H 1.075537 0.000000 8 H 1.074349 1.803001 0.000000 9 C 3.169171 4.055493 3.469453 0.000000 10 H 3.462651 4.175952 4.036232 1.074051 0.000000 11 H 4.058749 5.018973 4.187869 1.075426 1.803822 12 C 2.689975 3.492646 2.787827 1.387277 2.126052 13 H 3.208735 4.053964 2.929499 2.118972 3.055705 14 C 2.053438 2.489792 2.417812 2.415193 2.704785 15 H 2.489626 2.671548 2.572254 3.379262 3.755178 16 H 2.419252 2.574279 3.125516 2.707982 2.554914 11 12 13 14 15 11 H 0.000000 12 C 2.128043 0.000000 13 H 2.434488 1.075868 0.000000 14 C 3.378996 1.386722 2.117930 0.000000 15 H 4.248878 2.127815 2.432661 1.075536 0.000000 16 H 3.757020 2.127115 3.055637 1.074357 1.803292 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994738 1.206040 0.257185 2 1 0 -0.840352 1.273176 1.317955 3 1 0 -1.324824 2.123013 -0.197528 4 6 0 -1.408767 -0.001587 -0.285849 5 1 0 -1.791351 -0.001331 -1.291385 6 6 0 -0.992693 -1.209236 0.253926 7 1 0 -1.316232 -2.125920 -0.206283 8 1 0 -0.841035 -1.282831 1.314967 9 6 0 0.990705 1.209114 -0.257305 10 1 0 0.836258 1.275429 -1.318122 11 1 0 1.317742 2.127248 0.197249 12 6 0 1.408436 0.002997 0.286130 13 1 0 1.790241 0.004734 1.291970 14 6 0 0.996916 -1.206069 -0.254064 15 1 0 1.323240 -2.121617 0.206437 16 1 0 0.847163 -1.279460 -1.315399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5787561 3.9798472 2.4513667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1368081896 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) = -231.619094686 A.U. after 11 cycles Convg = 0.5106D-08 -V/T = 2.0018 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 0.002358345 0.000580083 0.000610495 2 1 0.000164277 -0.000228071 0.000067386 3 1 0.000820501 -0.000375771 0.000212486 4 6 -0.002363139 0.000218263 0.000184861 5 1 -0.000091005 -0.000098155 0.000028536 6 6 0.001895644 -0.000216893 0.000409075 7 1 0.000682036 0.000255074 0.000239476 8 1 0.000333062 -0.000107593 0.000311306 9 6 -0.002365585 0.000551550 -0.000613603 10 1 -0.000157158 -0.000231577 -0.000067447 11 1 -0.000827962 -0.000382914 -0.000211932 12 6 0.002409614 0.000238839 -0.000183262 13 1 0.000090318 -0.000084185 -0.000024250 14 6 -0.001821207 -0.000356650 -0.000429016 15 1 -0.000690414 0.000267287 -0.000205909 16 1 -0.000437327 -0.000029287 -0.000328202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002409614 RMS 0.000856126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000492783 RMS 0.000156245 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02286 0.00683 0.01485 0.01970 0.02518 Eigenvalues --- 0.02620 0.03365 0.03773 0.03909 0.03966 Eigenvalues --- 0.04193 0.04249 0.04307 0.04975 0.05016 Eigenvalues --- 0.05391 0.05492 0.06019 0.06220 0.06243 Eigenvalues --- 0.06313 0.06993 0.07313 0.07564 0.07977 Eigenvalues --- 0.10128 0.10506 0.12992 0.25034 0.25408 Eigenvalues --- 0.25741 0.27382 0.27453 0.28131 0.28492 Eigenvalues --- 0.28674 0.31697 0.33751 0.34315 0.34783 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R18 R4 R21 R19 R9 1 -0.32973 0.30415 -0.24329 -0.24277 0.22626 R6 R5 R8 R23 R20 1 0.22603 0.16866 0.16848 -0.16606 -0.16317 RFO step: Lambda0=9.014383550D-07 Lambda=-3.45368705D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00587352 RMS(Int)= 0.00005287 Iteration 2 RMS(Cart)= 0.00003422 RMS(Int)= 0.00003582 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02965 0.00007 0.00000 0.00039 0.00033 2.02998 R2 2.03228 0.00032 0.00000 0.00066 0.00059 2.03287 R3 2.62166 0.00030 0.00000 0.00310 0.00309 2.62475 R4 3.87587 -0.00049 0.00000 -0.06163 -0.06163 3.81424 R5 4.56632 -0.00040 0.00000 -0.04656 -0.04655 4.51977 R6 4.70530 -0.00049 0.00000 -0.05232 -0.05229 4.65300 R7 5.07890 0.00013 0.00000 -0.03336 -0.03334 5.04556 R8 4.56607 -0.00040 0.00000 -0.04665 -0.04664 4.51943 R9 4.70556 -0.00049 0.00000 -0.05233 -0.05230 4.65325 R10 2.03308 0.00006 0.00000 0.00014 0.00014 2.03322 R11 2.62045 0.00025 0.00000 0.00478 0.00477 2.62522 R12 5.07914 0.00013 0.00000 -0.03312 -0.03310 5.04604 R13 5.08442 0.00013 0.00000 -0.03330 -0.03329 5.05112 R14 5.27168 -0.00009 0.00000 -0.02310 -0.02305 5.24862 R15 2.03247 0.00024 0.00000 0.00044 0.00039 2.03286 R16 2.03022 -0.00002 0.00000 0.00017 0.00014 2.03037 R17 5.08332 0.00015 0.00000 -0.03297 -0.03297 5.05035 R18 3.88043 -0.00038 0.00000 -0.06316 -0.06320 3.81723 R19 4.70471 -0.00041 0.00000 -0.05050 -0.05049 4.65422 R20 4.57172 -0.00046 0.00000 -0.04640 -0.04641 4.52532 R21 4.70502 -0.00039 0.00000 -0.05010 -0.05009 4.65493 R22 5.26823 -0.00009 0.00000 -0.02267 -0.02263 5.24560 R23 4.56900 -0.00043 0.00000 -0.04583 -0.04583 4.52317 R24 2.02966 0.00007 0.00000 0.00038 0.00033 2.02999 R25 2.03226 0.00032 0.00000 0.00067 0.00060 2.03286 R26 2.62157 0.00032 0.00000 0.00312 0.00311 2.62469 R27 2.03310 0.00005 0.00000 0.00012 0.00012 2.03322 R28 2.62053 0.00022 0.00000 0.00470 0.00469 2.62522 R29 2.03247 0.00025 0.00000 0.00046 0.00042 2.03288 R30 2.03024 0.00001 0.00000 0.00015 0.00012 2.03036 A1 1.99151 -0.00004 0.00000 -0.00447 -0.00450 1.98701 A2 2.07590 0.00007 0.00000 -0.00243 -0.00251 2.07339 A3 2.13312 0.00006 0.00000 0.00956 0.00959 2.14270 A4 1.43755 -0.00007 0.00000 0.00200 0.00196 1.43952 A5 1.45938 -0.00003 0.00000 0.00346 0.00348 1.46286 A6 2.07728 -0.00005 0.00000 -0.00199 -0.00204 2.07524 A7 1.50319 -0.00017 0.00000 -0.00077 -0.00079 1.50240 A8 1.53021 -0.00023 0.00000 -0.00231 -0.00234 1.52787 A9 2.29250 -0.00011 0.00000 0.00544 0.00544 2.29794 A10 1.56675 0.00012 0.00000 0.00667 0.00668 1.57343 A11 2.20160 0.00032 0.00000 0.01436 0.01444 2.21604 A12 1.45194 0.00020 0.00000 0.00624 0.00625 1.45819 A13 0.75240 0.00014 0.00000 0.00753 0.00758 0.75997 A14 0.85308 0.00011 0.00000 0.00730 0.00732 0.86040 A15 0.84388 0.00013 0.00000 0.00780 0.00783 0.85172 A16 2.06208 0.00008 0.00000 0.00013 0.00012 2.06220 A17 2.11318 -0.00027 0.00000 -0.00608 -0.00621 2.10696 A18 1.68929 -0.00022 0.00000 -0.00592 -0.00593 1.68336 A19 1.87744 -0.00019 0.00000 -0.00668 -0.00671 1.87073 A20 2.06090 0.00011 0.00000 0.00044 0.00043 2.06133 A21 1.90422 0.00008 0.00000 0.00232 0.00233 1.90655 A22 1.90615 0.00009 0.00000 0.00261 0.00262 1.90877 A23 1.51351 0.00008 0.00000 0.00066 0.00067 1.51418 A24 1.69138 -0.00019 0.00000 -0.00618 -0.00619 1.68519 A25 0.93143 0.00000 0.00000 0.00635 0.00635 0.93777 A26 1.03366 0.00003 0.00000 0.00593 0.00592 1.03958 A27 2.07767 -0.00007 0.00000 -0.00268 -0.00277 2.07490 A28 2.07882 0.00004 0.00000 -0.00472 -0.00478 2.07403 A29 1.45053 0.00020 0.00000 0.00585 0.00586 1.45639 A30 2.20291 0.00026 0.00000 0.01399 0.01406 2.21697 A31 1.98960 0.00005 0.00000 -0.00340 -0.00348 1.98612 A32 2.28859 -0.00010 0.00000 0.00796 0.00796 2.29656 A33 1.53011 -0.00019 0.00000 0.00027 0.00025 1.53036 A34 1.49720 -0.00014 0.00000 0.00167 0.00165 1.49885 A35 1.43278 -0.00008 0.00000 0.00390 0.00387 1.43665 A36 2.13093 0.00001 0.00000 0.01093 0.01097 2.14191 A37 0.84335 0.00009 0.00000 0.00769 0.00772 0.85106 A38 0.85264 0.00009 0.00000 0.00706 0.00709 0.85973 A39 0.75180 0.00012 0.00000 0.00743 0.00748 0.75928 A40 0.75237 0.00014 0.00000 0.00754 0.00759 0.75996 A41 0.85309 0.00011 0.00000 0.00727 0.00730 0.86039 A42 2.13329 0.00006 0.00000 0.00962 0.00966 2.14295 A43 1.50300 -0.00017 0.00000 -0.00077 -0.00080 1.50220 A44 1.56665 0.00012 0.00000 0.00655 0.00657 1.57322 A45 0.84386 0.00013 0.00000 0.00775 0.00778 0.85164 A46 1.43773 -0.00007 0.00000 0.00205 0.00202 1.43975 A47 1.53008 -0.00023 0.00000 -0.00230 -0.00233 1.52775 A48 2.20148 0.00031 0.00000 0.01423 0.01430 2.21578 A49 1.45951 -0.00003 0.00000 0.00351 0.00353 1.46304 A50 2.29233 -0.00011 0.00000 0.00540 0.00540 2.29773 A51 1.45187 0.00020 0.00000 0.00615 0.00616 1.45803 A52 1.99159 -0.00004 0.00000 -0.00448 -0.00452 1.98707 A53 2.07588 0.00006 0.00000 -0.00245 -0.00253 2.07335 A54 2.07729 -0.00005 0.00000 -0.00192 -0.00197 2.07532 A55 0.93160 0.00000 0.00000 0.00635 0.00634 0.93794 A56 1.03438 0.00001 0.00000 0.00570 0.00570 1.04008 A57 1.90357 0.00008 0.00000 0.00235 0.00235 1.90593 A58 1.69182 -0.00020 0.00000 -0.00630 -0.00631 1.68551 A59 1.68940 -0.00021 0.00000 -0.00582 -0.00583 1.68357 A60 1.90572 0.00009 0.00000 0.00250 0.00251 1.90822 A61 1.87821 -0.00020 0.00000 -0.00681 -0.00684 1.87137 A62 1.51283 0.00009 0.00000 0.00058 0.00059 1.51342 A63 2.06200 0.00008 0.00000 0.00019 0.00018 2.06218 A64 2.11306 -0.00028 0.00000 -0.00605 -0.00618 2.10688 A65 2.06112 0.00011 0.00000 0.00032 0.00031 2.06143 A66 0.84321 0.00009 0.00000 0.00770 0.00773 0.85095 A67 0.85289 0.00007 0.00000 0.00693 0.00696 0.85985 A68 1.45012 0.00022 0.00000 0.00598 0.00599 1.45611 A69 2.28818 -0.00010 0.00000 0.00777 0.00778 2.29597 A70 0.75186 0.00012 0.00000 0.00745 0.00749 0.75935 A71 2.20228 0.00027 0.00000 0.01411 0.01418 2.21646 A72 1.52996 -0.00020 0.00000 0.00008 0.00006 1.53001 A73 1.43460 -0.00013 0.00000 0.00346 0.00343 1.43802 A74 1.49649 -0.00012 0.00000 0.00166 0.00163 1.49812 A75 2.13288 -0.00003 0.00000 0.01055 0.01059 2.14347 A76 2.07758 -0.00008 0.00000 -0.00269 -0.00278 2.07480 A77 2.07802 0.00010 0.00000 -0.00415 -0.00422 2.07379 A78 1.99009 0.00000 0.00000 -0.00378 -0.00384 1.98624 D1 2.88267 -0.00007 0.00000 -0.00738 -0.00739 2.87528 D2 -0.58977 -0.00034 0.00000 -0.02601 -0.02596 -0.61573 D3 -1.37458 -0.00008 0.00000 -0.00807 -0.00807 -1.38266 D4 -1.72825 -0.00005 0.00000 -0.01035 -0.01037 -1.73861 D5 0.31377 -0.00002 0.00000 0.01077 0.01078 0.32455 D6 3.12452 -0.00028 0.00000 -0.00785 -0.00780 3.11672 D7 2.33970 -0.00003 0.00000 0.01009 0.01009 2.34980 D8 1.98604 0.00000 0.00000 0.00780 0.00780 1.99384 D9 -1.17744 0.00011 0.00000 0.00784 0.00788 -1.16956 D10 1.63331 -0.00016 0.00000 -0.01078 -0.01069 1.62262 D11 0.84849 0.00010 0.00000 0.00716 0.00720 0.85569 D12 0.49483 0.00013 0.00000 0.00487 0.00491 0.49973 D13 -1.61215 0.00011 0.00000 0.00383 0.00382 -1.60833 D14 1.19860 -0.00015 0.00000 -0.01480 -0.01475 1.18385 D15 0.41378 0.00010 0.00000 0.00314 0.00314 0.41692 D16 0.06012 0.00013 0.00000 0.00086 0.00085 0.06096 D17 -2.02494 0.00000 0.00000 0.00087 0.00087 -2.02407 D18 0.78581 -0.00027 0.00000 -0.01775 -0.01770 0.76811 D19 0.00099 -0.00001 0.00000 0.00019 0.00019 0.00118 D20 -0.35268 0.00002 0.00000 -0.00210 -0.00210 -0.35478 D21 1.69900 0.00005 0.00000 -0.00001 -0.00001 1.69899 D22 1.24118 0.00006 0.00000 -0.00085 -0.00085 1.24033 D23 -0.04915 0.00000 0.00000 -0.00293 -0.00294 -0.05209 D24 2.09679 0.00006 0.00000 -0.00480 -0.00483 2.09197 D25 -2.54776 -0.00006 0.00000 -0.00120 -0.00120 -2.54896 D26 -3.00557 -0.00006 0.00000 -0.00203 -0.00204 -3.00761 D27 1.98728 -0.00011 0.00000 -0.00412 -0.00413 1.98315 D28 -2.14996 -0.00006 0.00000 -0.00598 -0.00601 -2.15598 D29 -0.39972 0.00002 0.00000 0.00443 0.00447 -0.39525 D30 -0.85753 0.00002 0.00000 0.00359 0.00363 -0.85390 D31 -2.14786 -0.00003 0.00000 0.00151 0.00153 -2.14632 D32 -0.00192 0.00002 0.00000 -0.00036 -0.00035 -0.00227 D33 -2.06952 0.00006 0.00000 0.00253 0.00254 -2.06698 D34 -2.52734 0.00007 0.00000 0.00169 0.00170 -2.52564 D35 2.46552 0.00001 0.00000 -0.00039 -0.00040 2.46512 D36 -1.67173 0.00007 0.00000 -0.00225 -0.00228 -1.67401 D37 -3.09287 -0.00003 0.00000 -0.00071 -0.00075 -3.09362 D38 2.73250 -0.00002 0.00000 -0.00155 -0.00159 2.73091 D39 1.44217 -0.00008 0.00000 -0.00363 -0.00368 1.43849 D40 -2.69508 -0.00002 0.00000 -0.00550 -0.00557 -2.70064 D41 -3.11835 0.00029 0.00000 0.00538 0.00533 -3.11301 D42 0.59393 0.00025 0.00000 0.02695 0.02688 0.62080 D43 -0.78511 0.00027 0.00000 0.01777 0.01772 -0.76739 D44 -1.19107 0.00016 0.00000 0.01525 0.01521 -1.17587 D45 -0.30738 0.00002 0.00000 -0.01329 -0.01329 -0.32067 D46 -2.87829 -0.00002 0.00000 0.00828 0.00826 -2.87004 D47 2.02586 0.00000 0.00000 -0.00090 -0.00090 2.02496 D48 1.61989 -0.00011 0.00000 -0.00342 -0.00342 1.61648 D49 -2.33190 0.00000 0.00000 -0.01222 -0.01222 -2.34412 D50 1.38038 -0.00003 0.00000 0.00934 0.00932 1.38970 D51 0.00134 -0.00001 0.00000 0.00017 0.00016 0.00151 D52 -0.40462 -0.00013 0.00000 -0.00235 -0.00235 -0.40697 D53 2.46513 0.00001 0.00000 -0.00045 -0.00046 2.46467 D54 1.44180 -0.00008 0.00000 -0.00375 -0.00380 1.43801 D55 -0.04964 0.00000 0.00000 -0.00308 -0.00309 -0.05272 D56 1.98697 -0.00012 0.00000 -0.00424 -0.00426 1.98271 D57 -2.14832 -0.00004 0.00000 0.00138 0.00140 -2.14692 D58 -1.67234 0.00007 0.00000 -0.00213 -0.00216 -1.67450 D59 -2.69567 -0.00002 0.00000 -0.00543 -0.00550 -2.70116 D60 2.09608 0.00006 0.00000 -0.00476 -0.00479 2.09129 D61 -2.15050 -0.00006 0.00000 -0.00592 -0.00596 -2.15646 D62 -0.00261 0.00002 0.00000 -0.00030 -0.00030 -0.00290 D63 -2.06985 0.00006 0.00000 0.00263 0.00264 -2.06722 D64 -3.09318 -0.00002 0.00000 -0.00067 -0.00070 -3.09388 D65 1.69856 0.00005 0.00000 0.00001 0.00001 1.69857 D66 -2.54802 -0.00006 0.00000 -0.00116 -0.00116 -2.54918 D67 -0.40012 0.00002 0.00000 0.00446 0.00450 -0.39562 D68 -2.52772 0.00007 0.00000 0.00187 0.00188 -2.52584 D69 2.73214 -0.00001 0.00000 -0.00142 -0.00146 2.73068 D70 1.24070 0.00006 0.00000 -0.00075 -0.00075 1.23995 D71 -3.00588 -0.00005 0.00000 -0.00192 -0.00192 -3.00780 D72 -0.85798 0.00003 0.00000 0.00370 0.00374 -0.85424 D73 2.69862 0.00002 0.00000 0.00490 0.00498 2.70359 D74 1.67562 -0.00008 0.00000 0.00155 0.00158 1.67720 D75 -0.00192 0.00002 0.00000 -0.00036 -0.00035 -0.00227 D76 2.14294 0.00008 0.00000 0.00490 0.00494 2.14788 D77 -1.43785 0.00003 0.00000 0.00309 0.00314 -1.43470 D78 -2.46085 -0.00007 0.00000 -0.00026 -0.00025 -2.46110 D79 2.14480 0.00003 0.00000 -0.00217 -0.00218 2.14262 D80 -1.99352 0.00009 0.00000 0.00309 0.00311 -1.99041 D81 3.10091 -0.00001 0.00000 0.00055 0.00057 3.10149 D82 2.07791 -0.00011 0.00000 -0.00281 -0.00282 2.07509 D83 0.40038 -0.00001 0.00000 -0.00471 -0.00475 0.39563 D84 2.54524 0.00005 0.00000 0.00054 0.00054 2.54578 D85 0.39998 -0.00001 0.00000 -0.00469 -0.00472 0.39526 D86 -0.00260 0.00002 0.00000 -0.00030 -0.00030 -0.00290 D87 2.14392 0.00004 0.00000 -0.00203 -0.00205 2.14187 D88 2.54554 0.00004 0.00000 0.00055 0.00055 2.54608 D89 2.14295 0.00008 0.00000 0.00494 0.00497 2.14792 D90 -1.99371 0.00009 0.00000 0.00321 0.00322 -1.99049 D91 3.10086 -0.00001 0.00000 0.00061 0.00064 3.10150 D92 2.69828 0.00002 0.00000 0.00499 0.00506 2.70334 D93 -1.43839 0.00004 0.00000 0.00326 0.00331 -1.43507 D94 2.07787 -0.00010 0.00000 -0.00267 -0.00268 2.07519 D95 1.67529 -0.00007 0.00000 0.00172 0.00175 1.67703 D96 -2.46137 -0.00005 0.00000 -0.00001 -0.00001 -2.46138 D97 -2.02133 -0.00012 0.00000 -0.00336 -0.00337 -2.02470 D98 -0.91501 0.00016 0.00000 0.00919 0.00923 -0.90578 D99 0.84886 0.00010 0.00000 0.00712 0.00716 0.85602 D100 0.49528 0.00012 0.00000 0.00473 0.00477 0.50005 D101 -1.17659 0.00010 0.00000 0.00785 0.00789 -1.16870 D102 1.63427 -0.00016 0.00000 -0.01090 -0.01081 1.62346 D103 0.41418 0.00010 0.00000 0.00307 0.00306 0.41724 D104 0.06060 0.00012 0.00000 0.00068 0.00067 0.06126 D105 -1.61128 0.00010 0.00000 0.00379 0.00379 -1.60749 D106 1.19959 -0.00016 0.00000 -0.01496 -0.01491 1.18468 D107 0.00134 -0.00001 0.00000 0.00017 0.00017 0.00151 D108 -0.35224 0.00001 0.00000 -0.00222 -0.00223 -0.35447 D109 -2.02411 -0.00001 0.00000 0.00089 0.00089 -2.02321 D110 0.78675 -0.00027 0.00000 -0.01786 -0.01781 0.76895 D111 -1.37435 -0.00008 0.00000 -0.00810 -0.00811 -1.38246 D112 -1.72793 -0.00006 0.00000 -0.01049 -0.01050 -1.73843 D113 2.88339 -0.00007 0.00000 -0.00738 -0.00738 2.87601 D114 -0.58894 -0.00034 0.00000 -0.02613 -0.02608 -0.61502 D115 2.33980 -0.00003 0.00000 0.00998 0.00998 2.34978 D116 1.98622 0.00000 0.00000 0.00759 0.00759 1.99381 D117 0.31435 -0.00002 0.00000 0.01071 0.01071 0.32506 D118 3.12521 -0.00029 0.00000 -0.00804 -0.00799 3.11722 D119 0.00099 -0.00001 0.00000 0.00019 0.00019 0.00118 D120 -0.40504 -0.00014 0.00000 -0.00240 -0.00240 -0.40744 D121 -2.33146 0.00000 0.00000 -0.01205 -0.01205 -2.34351 D122 1.38142 -0.00004 0.00000 0.00924 0.00922 1.39064 D123 -0.78592 0.00028 0.00000 0.01779 0.01774 -0.76819 D124 -1.19196 0.00015 0.00000 0.01519 0.01515 -1.17681 D125 -3.11837 0.00029 0.00000 0.00554 0.00550 -3.11288 D126 0.59450 0.00025 0.00000 0.02684 0.02677 0.62128 D127 2.02510 0.00000 0.00000 -0.00097 -0.00098 2.02412 D128 1.61907 -0.00012 0.00000 -0.00357 -0.00356 1.61550 D129 -0.30735 0.00001 0.00000 -0.01322 -0.01322 -0.32057 D130 -2.87766 -0.00002 0.00000 0.00807 0.00806 -2.86960 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.030591 0.001800 NO RMS Displacement 0.005874 0.001200 NO Predicted change in Energy=-1.794751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981878 -1.206732 -0.236506 2 1 0 -0.850663 -1.274887 -1.300502 3 1 0 -1.304956 -2.124894 0.221569 4 6 0 -1.400136 -0.000308 0.310127 5 1 0 -1.767073 -0.001295 1.321557 6 6 0 -0.981835 1.207908 -0.233132 7 1 0 -1.302304 2.124495 0.229893 8 1 0 -0.854958 1.281167 -1.297521 9 6 0 0.980293 -1.207944 0.236630 10 1 0 0.849200 -1.275659 1.300672 11 1 0 1.302050 -2.126617 -0.221338 12 6 0 1.399803 -0.002153 -0.310354 13 1 0 1.765918 -0.003700 -1.322081 14 6 0 0.983571 1.206604 0.233290 15 1 0 1.304865 2.122732 -0.230101 16 1 0 0.858137 1.279870 1.297845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074221 0.000000 3 H 1.075748 1.801553 0.000000 4 C 1.388959 2.126170 2.128560 0.000000 5 H 2.120653 3.055656 2.435815 1.075934 0.000000 6 C 2.414642 2.705689 3.379160 1.389205 2.120336 7 H 3.378946 3.755248 4.249398 2.128566 2.434486 8 H 2.707675 2.556059 3.756512 2.126953 3.055525 9 C 2.018408 2.391581 2.462395 2.670249 3.190781 10 H 2.391759 3.107353 2.554614 2.768974 2.910210 11 H 2.462264 2.554254 2.644362 3.479290 4.039435 12 C 2.669994 2.768546 3.479180 2.867867 3.562617 13 H 3.190006 2.909103 4.038884 3.562024 4.412579 14 C 3.147680 3.445974 4.041828 2.672939 3.195214 15 H 4.039129 4.163638 5.005747 3.480830 4.044247 16 H 3.452981 4.024698 4.174896 2.777452 2.921245 6 7 8 9 10 6 C 0.000000 7 H 1.075744 0.000000 8 H 1.074425 1.801198 0.000000 9 C 3.147532 4.039238 3.452164 0.000000 10 H 3.445772 4.163722 4.023943 1.074223 0.000000 11 H 4.041698 5.005819 4.174188 1.075743 1.801587 12 C 2.672529 3.480788 2.775853 1.388925 2.126120 13 H 3.194362 4.043739 2.918986 2.120611 3.055664 14 C 2.019993 2.463283 2.393560 2.414553 2.705363 15 H 2.462907 2.647439 2.551951 3.378844 3.754991 16 H 2.394695 2.553707 3.109762 2.707456 2.555546 11 12 13 14 15 11 H 0.000000 12 C 2.128574 0.000000 13 H 2.435895 1.075934 0.000000 14 C 3.379124 1.389205 2.120396 0.000000 15 H 4.249359 2.128518 2.434482 1.075756 0.000000 16 H 3.756212 2.126802 3.055426 1.074420 1.801277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976723 1.206189 0.257960 2 1 0 -0.822234 1.274397 1.318824 3 1 0 -1.309982 2.124266 -0.192936 4 6 0 -1.406579 -0.000344 -0.279355 5 1 0 -1.795598 0.000536 -1.282499 6 6 0 -0.976185 -1.208450 0.254622 7 1 0 -1.306510 -2.125122 -0.201253 8 1 0 -0.825989 -1.281658 1.315976 9 6 0 0.974604 1.207854 -0.258073 10 1 0 0.820204 1.275517 -1.318986 11 1 0 1.306106 2.126612 0.192719 12 6 0 1.406289 0.002173 0.279602 13 1 0 1.794492 0.003827 1.283061 14 6 0 0.978525 -1.206693 -0.254769 15 1 0 1.310116 -2.122736 0.201481 16 1 0 0.829803 -1.280010 -1.316317 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5848536 4.0469178 2.4756270 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8526518380 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) = -231.619277545 A.U. after 11 cycles Convg = 0.4250D-08 -V/T = 2.0017 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 -0.000094770 0.000553027 -0.000222953 2 1 -0.000091532 -0.000169877 -0.000031930 3 1 0.000568544 -0.000283508 0.000237933 4 6 -0.001695381 0.000363559 0.000238006 5 1 -0.000140842 -0.000066247 -0.000068066 6 6 -0.000161073 -0.000700154 -0.000215370 7 1 0.000512557 0.000274857 0.000252320 8 1 0.000111535 0.000033859 0.000124566 9 6 0.000076539 0.000542299 0.000217444 10 1 0.000094085 -0.000173207 0.000032542 11 1 -0.000572376 -0.000283274 -0.000239893 12 6 0.001738941 0.000363036 -0.000213088 13 1 0.000146253 -0.000061952 0.000069341 14 6 0.000204871 -0.000717753 0.000177739 15 1 -0.000505568 0.000273595 -0.000230954 16 1 -0.000191783 0.000051738 -0.000127636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738941 RMS 0.000457815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000323887 RMS 0.000102157 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02270 0.00743 0.01478 0.01976 0.02496 Eigenvalues --- 0.02620 0.03352 0.03770 0.03888 0.03961 Eigenvalues --- 0.04187 0.04224 0.04311 0.04972 0.05010 Eigenvalues --- 0.05405 0.05532 0.06045 0.06208 0.06235 Eigenvalues --- 0.06350 0.07017 0.07370 0.07537 0.07997 Eigenvalues --- 0.10156 0.10558 0.13112 0.24926 0.25275 Eigenvalues --- 0.25663 0.27290 0.27348 0.28004 0.28360 Eigenvalues --- 0.28550 0.31648 0.33670 0.34183 0.34680 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R18 R4 R21 R19 R9 1 -0.32781 0.30708 -0.24149 -0.24096 0.22756 R6 R5 R8 R23 R20 1 0.22733 0.17038 0.17020 -0.16464 -0.16176 RFO step: Lambda0=1.052573563D-07 Lambda=-2.68627092D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086123 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R2 2.03287 0.00016 0.00000 0.00020 0.00021 2.03307 R3 2.62475 0.00009 0.00000 0.00059 0.00059 2.62534 R4 3.81424 0.00007 0.00000 -0.00070 -0.00070 3.81354 R5 4.51977 0.00004 0.00000 -0.00071 -0.00071 4.51906 R6 4.65300 -0.00009 0.00000 -0.00365 -0.00365 4.64935 R7 5.04556 0.00032 0.00000 0.00303 0.00303 5.04859 R8 4.51943 0.00004 0.00000 -0.00071 -0.00071 4.51872 R9 4.65325 -0.00009 0.00000 -0.00365 -0.00365 4.64960 R10 2.03322 -0.00002 0.00000 -0.00004 -0.00004 2.03318 R11 2.62522 -0.00009 0.00000 0.00039 0.00039 2.62561 R12 5.04604 0.00032 0.00000 0.00300 0.00300 5.04904 R13 5.05112 0.00023 0.00000 0.00192 0.00193 5.05305 R14 5.24862 0.00002 0.00000 -0.00044 -0.00044 5.24818 R15 2.03286 0.00016 0.00000 0.00019 0.00019 2.03305 R16 2.03037 -0.00005 0.00000 -0.00019 -0.00019 2.03018 R17 5.05035 0.00025 0.00000 0.00209 0.00209 5.05244 R18 3.81723 0.00009 0.00000 -0.00216 -0.00216 3.81507 R19 4.65422 -0.00007 0.00000 -0.00429 -0.00429 4.64993 R20 4.52532 -0.00013 0.00000 -0.00428 -0.00428 4.52104 R21 4.65493 -0.00006 0.00000 -0.00428 -0.00428 4.65065 R22 5.24560 0.00004 0.00000 0.00016 0.00017 5.24577 R23 4.52317 -0.00010 0.00000 -0.00380 -0.00380 4.51937 R24 2.02999 0.00000 0.00000 0.00004 0.00004 2.03002 R25 2.03286 0.00016 0.00000 0.00021 0.00021 2.03307 R26 2.62469 0.00010 0.00000 0.00060 0.00060 2.62529 R27 2.03322 -0.00002 0.00000 -0.00004 -0.00004 2.03318 R28 2.62522 -0.00010 0.00000 0.00038 0.00038 2.62560 R29 2.03288 0.00016 0.00000 0.00018 0.00018 2.03306 R30 2.03036 -0.00003 0.00000 -0.00020 -0.00020 2.03017 A1 1.98701 -0.00001 0.00000 -0.00042 -0.00042 1.98659 A2 2.07339 0.00007 0.00000 0.00009 0.00009 2.07348 A3 2.14270 -0.00002 0.00000 -0.00005 -0.00005 2.14266 A4 1.43952 -0.00005 0.00000 -0.00047 -0.00047 1.43905 A5 1.46286 -0.00002 0.00000 0.00040 0.00040 1.46325 A6 2.07524 -0.00003 0.00000 0.00045 0.00045 2.07569 A7 1.50240 -0.00015 0.00000 -0.00192 -0.00192 1.50048 A8 1.52787 -0.00019 0.00000 -0.00234 -0.00234 1.52553 A9 2.29794 -0.00018 0.00000 -0.00233 -0.00233 2.29561 A10 1.57343 0.00008 0.00000 0.00171 0.00171 1.57514 A11 2.21604 0.00016 0.00000 0.00225 0.00225 2.21829 A12 1.45819 0.00016 0.00000 0.00171 0.00171 1.45990 A13 0.75997 0.00003 0.00000 0.00034 0.00034 0.76031 A14 0.86040 0.00000 0.00000 -0.00016 -0.00016 0.86025 A15 0.85172 0.00001 0.00000 0.00021 0.00021 0.85193 A16 2.06220 0.00007 0.00000 0.00009 0.00009 2.06229 A17 2.10696 -0.00023 0.00000 -0.00146 -0.00146 2.10550 A18 1.68336 -0.00020 0.00000 -0.00172 -0.00172 1.68164 A19 1.87073 -0.00015 0.00000 -0.00165 -0.00165 1.86908 A20 2.06133 0.00011 0.00000 0.00048 0.00048 2.06181 A21 1.90655 0.00005 0.00000 0.00060 0.00060 1.90716 A22 1.90877 0.00007 0.00000 0.00064 0.00064 1.90941 A23 1.51418 0.00008 0.00000 0.00068 0.00068 1.51486 A24 1.68519 -0.00018 0.00000 -0.00205 -0.00205 1.68313 A25 0.93777 -0.00012 0.00000 -0.00072 -0.00072 0.93706 A26 1.03958 -0.00008 0.00000 -0.00044 -0.00044 1.03914 A27 2.07490 -0.00006 0.00000 0.00029 0.00030 2.07519 A28 2.07403 0.00012 0.00000 0.00006 0.00006 2.07410 A29 1.45639 0.00022 0.00000 0.00207 0.00208 1.45847 A30 2.21697 0.00017 0.00000 0.00245 0.00245 2.21942 A31 1.98612 0.00001 0.00000 -0.00003 -0.00003 1.98609 A32 2.29656 -0.00021 0.00000 -0.00186 -0.00186 2.29470 A33 1.53036 -0.00018 0.00000 -0.00222 -0.00222 1.52814 A34 1.49885 -0.00016 0.00000 -0.00144 -0.00144 1.49741 A35 1.43665 -0.00013 0.00000 -0.00104 -0.00104 1.43561 A36 2.14191 -0.00009 0.00000 -0.00054 -0.00054 2.14136 A37 0.85106 -0.00003 0.00000 0.00028 0.00028 0.85135 A38 0.85973 0.00000 0.00000 0.00014 0.00014 0.85987 A39 0.75928 0.00004 0.00000 0.00073 0.00073 0.76001 A40 0.75996 0.00003 0.00000 0.00034 0.00034 0.76030 A41 0.86039 0.00000 0.00000 -0.00016 -0.00016 0.86023 A42 2.14295 -0.00002 0.00000 -0.00005 -0.00005 2.14290 A43 1.50220 -0.00015 0.00000 -0.00192 -0.00192 1.50028 A44 1.57322 0.00008 0.00000 0.00172 0.00172 1.57493 A45 0.85164 0.00001 0.00000 0.00021 0.00021 0.85185 A46 1.43975 -0.00005 0.00000 -0.00047 -0.00047 1.43928 A47 1.52775 -0.00019 0.00000 -0.00234 -0.00234 1.52541 A48 2.21578 0.00016 0.00000 0.00226 0.00226 2.21804 A49 1.46304 -0.00002 0.00000 0.00040 0.00040 1.46344 A50 2.29773 -0.00018 0.00000 -0.00234 -0.00234 2.29539 A51 1.45803 0.00017 0.00000 0.00171 0.00171 1.45974 A52 1.98707 -0.00001 0.00000 -0.00042 -0.00042 1.98665 A53 2.07335 0.00007 0.00000 0.00010 0.00010 2.07345 A54 2.07532 -0.00003 0.00000 0.00044 0.00044 2.07576 A55 0.93794 -0.00012 0.00000 -0.00075 -0.00075 0.93719 A56 1.04008 -0.00009 0.00000 -0.00056 -0.00056 1.03952 A57 1.90593 0.00006 0.00000 0.00064 0.00064 1.90657 A58 1.68551 -0.00019 0.00000 -0.00212 -0.00212 1.68339 A59 1.68357 -0.00020 0.00000 -0.00173 -0.00173 1.68183 A60 1.90822 0.00007 0.00000 0.00063 0.00063 1.90886 A61 1.87137 -0.00017 0.00000 -0.00177 -0.00177 1.86960 A62 1.51342 0.00008 0.00000 0.00072 0.00072 1.51414 A63 2.06218 0.00007 0.00000 0.00009 0.00009 2.06227 A64 2.10688 -0.00023 0.00000 -0.00142 -0.00143 2.10545 A65 2.06143 0.00011 0.00000 0.00041 0.00041 2.06184 A66 0.85095 -0.00003 0.00000 0.00030 0.00030 0.85124 A67 0.85985 -0.00002 0.00000 0.00010 0.00010 0.85995 A68 1.45611 0.00023 0.00000 0.00214 0.00214 1.45825 A69 2.29597 -0.00021 0.00000 -0.00182 -0.00183 2.29414 A70 0.75935 0.00004 0.00000 0.00070 0.00070 0.76005 A71 2.21646 0.00018 0.00000 0.00254 0.00254 2.21900 A72 1.53001 -0.00018 0.00000 -0.00222 -0.00222 1.52779 A73 1.43802 -0.00016 0.00000 -0.00134 -0.00134 1.43668 A74 1.49812 -0.00015 0.00000 -0.00136 -0.00136 1.49676 A75 2.14347 -0.00012 0.00000 -0.00089 -0.00089 2.14259 A76 2.07480 -0.00007 0.00000 0.00032 0.00032 2.07512 A77 2.07379 0.00016 0.00000 0.00017 0.00017 2.07397 A78 1.98624 -0.00001 0.00000 -0.00006 -0.00007 1.98618 D1 2.87528 -0.00005 0.00000 -0.00113 -0.00113 2.87415 D2 -0.61573 -0.00017 0.00000 -0.00388 -0.00387 -0.61960 D3 -1.38266 -0.00007 0.00000 -0.00145 -0.00145 -1.38411 D4 -1.73861 -0.00002 0.00000 -0.00122 -0.00122 -1.73984 D5 0.32455 -0.00011 0.00000 -0.00121 -0.00121 0.32334 D6 3.11672 -0.00024 0.00000 -0.00395 -0.00395 3.11277 D7 2.34980 -0.00013 0.00000 -0.00153 -0.00153 2.34827 D8 1.99384 -0.00008 0.00000 -0.00130 -0.00130 1.99254 D9 -1.16956 0.00001 0.00000 0.00005 0.00005 -1.16951 D10 1.62262 -0.00011 0.00000 -0.00269 -0.00269 1.61993 D11 0.85569 -0.00001 0.00000 -0.00027 -0.00027 0.85542 D12 0.49973 0.00004 0.00000 -0.00004 -0.00004 0.49969 D13 -1.60833 0.00006 0.00000 -0.00006 -0.00006 -1.60839 D14 1.18385 -0.00006 0.00000 -0.00280 -0.00280 1.18104 D15 0.41692 0.00004 0.00000 -0.00038 -0.00038 0.41654 D16 0.06096 0.00009 0.00000 -0.00015 -0.00015 0.06081 D17 -2.02407 0.00001 0.00000 0.00030 0.00030 -2.02377 D18 0.76811 -0.00012 0.00000 -0.00244 -0.00244 0.76566 D19 0.00118 -0.00001 0.00000 -0.00002 -0.00002 0.00116 D20 -0.35478 0.00004 0.00000 0.00021 0.00021 -0.35457 D21 1.69899 0.00004 0.00000 0.00027 0.00027 1.69926 D22 1.24033 0.00004 0.00000 0.00024 0.00024 1.24057 D23 -0.05209 0.00002 0.00000 0.00008 0.00008 -0.05201 D24 2.09197 0.00007 0.00000 -0.00027 -0.00027 2.09170 D25 -2.54896 -0.00005 0.00000 -0.00069 -0.00069 -2.54965 D26 -3.00761 -0.00005 0.00000 -0.00072 -0.00072 -3.00833 D27 1.98315 -0.00007 0.00000 -0.00089 -0.00088 1.98227 D28 -2.15598 -0.00002 0.00000 -0.00123 -0.00123 -2.15721 D29 -0.39525 -0.00001 0.00000 0.00058 0.00058 -0.39467 D30 -0.85390 -0.00001 0.00000 0.00055 0.00055 -0.85336 D31 -2.14632 -0.00003 0.00000 0.00038 0.00038 -2.14594 D32 -0.00227 0.00002 0.00000 0.00004 0.00004 -0.00223 D33 -2.06698 0.00003 0.00000 -0.00025 -0.00025 -2.06723 D34 -2.52564 0.00003 0.00000 -0.00027 -0.00027 -2.52591 D35 2.46512 0.00001 0.00000 -0.00044 -0.00044 2.46469 D36 -1.67401 0.00006 0.00000 -0.00078 -0.00078 -1.67479 D37 -3.09362 -0.00001 0.00000 -0.00071 -0.00071 -3.09433 D38 2.73091 -0.00002 0.00000 -0.00073 -0.00073 2.73018 D39 1.43849 -0.00003 0.00000 -0.00090 -0.00090 1.43759 D40 -2.70064 0.00002 0.00000 -0.00124 -0.00124 -2.70189 D41 -3.11301 0.00024 0.00000 0.00306 0.00305 -3.10996 D42 0.62080 0.00010 0.00000 0.00247 0.00247 0.62327 D43 -0.76739 0.00011 0.00000 0.00230 0.00230 -0.76509 D44 -1.17587 0.00005 0.00000 0.00212 0.00212 -1.17375 D45 -0.32067 0.00011 0.00000 0.00024 0.00024 -0.32043 D46 -2.87004 -0.00003 0.00000 -0.00034 -0.00034 -2.87038 D47 2.02496 -0.00003 0.00000 -0.00051 -0.00051 2.02444 D48 1.61648 -0.00008 0.00000 -0.00070 -0.00070 1.61578 D49 -2.34412 0.00012 0.00000 0.00067 0.00067 -2.34345 D50 1.38970 -0.00002 0.00000 0.00008 0.00008 1.38978 D51 0.00151 -0.00001 0.00000 -0.00009 -0.00009 0.00142 D52 -0.40697 -0.00007 0.00000 -0.00027 -0.00027 -0.40724 D53 2.46467 0.00001 0.00000 -0.00041 -0.00041 2.46426 D54 1.43801 -0.00003 0.00000 -0.00087 -0.00087 1.43714 D55 -0.05272 0.00002 0.00000 0.00011 0.00011 -0.05261 D56 1.98271 -0.00007 0.00000 -0.00085 -0.00085 1.98186 D57 -2.14692 -0.00003 0.00000 0.00041 0.00041 -2.14650 D58 -1.67450 0.00006 0.00000 -0.00066 -0.00066 -1.67516 D59 -2.70116 0.00002 0.00000 -0.00112 -0.00112 -2.70228 D60 2.09129 0.00007 0.00000 -0.00014 -0.00014 2.09116 D61 -2.15646 -0.00002 0.00000 -0.00110 -0.00110 -2.15756 D62 -0.00290 0.00003 0.00000 0.00016 0.00016 -0.00274 D63 -2.06722 0.00003 0.00000 -0.00017 -0.00017 -2.06739 D64 -3.09388 -0.00001 0.00000 -0.00063 -0.00063 -3.09451 D65 1.69857 0.00004 0.00000 0.00035 0.00035 1.69893 D66 -2.54918 -0.00005 0.00000 -0.00061 -0.00061 -2.54979 D67 -0.39562 -0.00001 0.00000 0.00065 0.00065 -0.39497 D68 -2.52584 0.00003 0.00000 -0.00019 -0.00020 -2.52604 D69 2.73068 -0.00002 0.00000 -0.00065 -0.00065 2.73003 D70 1.23995 0.00004 0.00000 0.00033 0.00033 1.24028 D71 -3.00780 -0.00005 0.00000 -0.00064 -0.00064 -3.00844 D72 -0.85424 -0.00001 0.00000 0.00063 0.00063 -0.85362 D73 2.70359 0.00001 0.00000 0.00086 0.00086 2.70446 D74 1.67720 -0.00007 0.00000 0.00007 0.00007 1.67726 D75 -0.00227 0.00002 0.00000 0.00004 0.00004 -0.00223 D76 2.14788 0.00006 0.00000 0.00178 0.00178 2.14966 D77 -1.43470 0.00002 0.00000 0.00035 0.00035 -1.43435 D78 -2.46110 -0.00006 0.00000 -0.00045 -0.00045 -2.46155 D79 2.14262 0.00003 0.00000 -0.00048 -0.00048 2.14214 D80 -1.99041 0.00007 0.00000 0.00127 0.00127 -1.98915 D81 3.10149 0.00002 0.00000 0.00019 0.00019 3.10168 D82 2.07509 -0.00005 0.00000 -0.00061 -0.00061 2.07448 D83 0.39563 0.00004 0.00000 -0.00064 -0.00064 0.39499 D84 2.54578 0.00007 0.00000 0.00111 0.00111 2.54688 D85 0.39526 0.00004 0.00000 -0.00056 -0.00056 0.39470 D86 -0.00290 0.00003 0.00000 0.00016 0.00016 -0.00273 D87 2.14187 0.00003 0.00000 -0.00035 -0.00035 2.14152 D88 2.54608 0.00007 0.00000 0.00107 0.00107 2.54715 D89 2.14792 0.00006 0.00000 0.00180 0.00180 2.14972 D90 -1.99049 0.00007 0.00000 0.00128 0.00128 -1.98921 D91 3.10150 0.00002 0.00000 0.00021 0.00021 3.10171 D92 2.70334 0.00001 0.00000 0.00094 0.00094 2.70428 D93 -1.43507 0.00002 0.00000 0.00042 0.00042 -1.43465 D94 2.07519 -0.00005 0.00000 -0.00061 -0.00061 2.07458 D95 1.67703 -0.00006 0.00000 0.00012 0.00012 1.67715 D96 -2.46138 -0.00005 0.00000 -0.00040 -0.00040 -2.46178 D97 -2.02470 -0.00008 0.00000 -0.00093 -0.00093 -2.02563 D98 -0.90578 0.00004 0.00000 0.00050 0.00050 -0.90528 D99 0.85602 -0.00001 0.00000 -0.00033 -0.00033 0.85569 D100 0.50005 0.00004 0.00000 -0.00012 -0.00012 0.49993 D101 -1.16870 0.00001 0.00000 0.00000 0.00000 -1.16870 D102 1.62346 -0.00012 0.00000 -0.00285 -0.00285 1.62061 D103 0.41724 0.00004 0.00000 -0.00044 -0.00044 0.41679 D104 0.06126 0.00009 0.00000 -0.00023 -0.00023 0.06104 D105 -1.60749 0.00006 0.00000 -0.00011 -0.00011 -1.60759 D106 1.18468 -0.00007 0.00000 -0.00296 -0.00296 1.18172 D107 0.00151 -0.00001 0.00000 -0.00009 -0.00009 0.00142 D108 -0.35447 0.00004 0.00000 0.00013 0.00013 -0.35434 D109 -2.02321 0.00001 0.00000 0.00025 0.00025 -2.02297 D110 0.76895 -0.00012 0.00000 -0.00261 -0.00260 0.76634 D111 -1.38246 -0.00007 0.00000 -0.00153 -0.00153 -1.38398 D112 -1.73843 -0.00002 0.00000 -0.00131 -0.00131 -1.73974 D113 2.87601 -0.00005 0.00000 -0.00119 -0.00119 2.87481 D114 -0.61502 -0.00018 0.00000 -0.00405 -0.00404 -0.61906 D115 2.34978 -0.00013 0.00000 -0.00160 -0.00159 2.34819 D116 1.99381 -0.00008 0.00000 -0.00138 -0.00138 1.99243 D117 0.32506 -0.00011 0.00000 -0.00126 -0.00126 0.32380 D118 3.11722 -0.00024 0.00000 -0.00412 -0.00411 3.11311 D119 0.00118 -0.00001 0.00000 -0.00002 -0.00002 0.00116 D120 -0.40744 -0.00007 0.00000 -0.00019 -0.00019 -0.40763 D121 -2.34351 0.00012 0.00000 0.00065 0.00065 -2.34287 D122 1.39064 -0.00002 0.00000 -0.00011 -0.00011 1.39053 D123 -0.76819 0.00011 0.00000 0.00245 0.00244 -0.76574 D124 -1.17681 0.00005 0.00000 0.00227 0.00227 -1.17454 D125 -3.11288 0.00024 0.00000 0.00311 0.00311 -3.10977 D126 0.62128 0.00010 0.00000 0.00236 0.00235 0.62363 D127 2.02412 -0.00003 0.00000 -0.00047 -0.00047 2.02365 D128 1.61550 -0.00009 0.00000 -0.00064 -0.00064 1.61486 D129 -0.32057 0.00010 0.00000 0.00020 0.00020 -0.32037 D130 -2.86960 -0.00004 0.00000 -0.00056 -0.00056 -2.87016 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.004473 0.001800 NO RMS Displacement 0.000862 0.001200 YES Predicted change in Energy=-1.337360D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981811 -1.206408 -0.235955 2 1 0 -0.851086 -1.275131 -1.299995 3 1 0 -1.302710 -2.125182 0.222680 4 6 0 -1.401977 -0.000097 0.310254 5 1 0 -1.769307 -0.001154 1.321516 6 6 0 -0.981341 1.207675 -0.232716 7 1 0 -1.300045 2.124974 0.230347 8 1 0 -0.853689 1.280889 -1.296913 9 6 0 0.980245 -1.207672 0.236083 10 1 0 0.849638 -1.276014 1.300163 11 1 0 1.299780 -2.126944 -0.222498 12 6 0 1.401728 -0.001983 -0.310415 13 1 0 1.768285 -0.003568 -1.321958 14 6 0 0.983093 1.206345 0.232850 15 1 0 1.302640 2.123184 -0.230562 16 1 0 0.856591 1.279673 1.297170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074241 0.000000 3 H 1.075856 1.801413 0.000000 4 C 1.389269 2.126521 2.129203 0.000000 5 H 2.120967 3.055891 2.436523 1.075911 0.000000 6 C 2.414085 2.705619 3.379141 1.389411 2.120801 7 H 3.378878 3.755559 4.250164 2.129015 2.435422 8 H 2.707156 2.556023 3.756607 2.127094 3.055841 9 C 2.018039 2.391204 2.460464 2.671838 3.192786 10 H 2.391382 3.106974 2.552383 2.770858 2.912833 11 H 2.460330 2.552021 2.640292 3.479482 4.040081 12 C 2.671599 2.770442 3.479389 2.871584 3.566323 13 H 3.192061 2.911780 4.039574 3.565766 4.416166 14 C 3.146745 3.445512 4.040305 2.673958 3.196710 15 H 4.037936 4.163024 5.004187 3.480769 4.044579 16 H 3.451201 4.023488 4.172546 2.777219 2.921720 6 7 8 9 10 6 C 0.000000 7 H 1.075843 0.000000 8 H 1.074323 1.801177 0.000000 9 C 3.146664 4.038105 3.450554 0.000000 10 H 3.445419 4.163216 4.022919 1.074242 0.000000 11 H 4.040211 5.004295 4.171944 1.075853 1.801446 12 C 2.673636 3.480797 2.775940 1.389243 2.126481 13 H 3.195935 4.044131 2.919795 2.120935 3.055904 14 C 2.018850 2.461018 2.391548 2.414021 2.705378 15 H 2.460636 2.643182 2.548788 3.378802 3.755380 16 H 2.392432 2.550240 3.107141 2.707043 2.555698 11 12 13 14 15 11 H 0.000000 12 C 2.129221 0.000000 13 H 2.436603 1.075912 0.000000 14 C 3.379119 1.389405 2.120812 0.000000 15 H 4.250137 2.128974 2.435374 1.075851 0.000000 16 H 3.756441 2.127004 3.055770 1.074317 1.801232 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976033 1.206303 0.258065 2 1 0 -0.821305 1.275011 1.318882 3 1 0 -1.307060 2.125125 -0.193215 4 6 0 -1.408619 0.000056 -0.278505 5 1 0 -1.798690 0.001166 -1.281216 6 6 0 -0.976023 -1.207780 0.254839 7 1 0 -1.305248 -2.125031 -0.200900 8 1 0 -0.824384 -1.281008 1.315883 9 6 0 0.974863 1.207251 -0.258156 10 1 0 0.820273 1.275607 -1.319017 11 1 0 1.304819 2.126474 0.193083 12 6 0 1.408387 0.001497 0.278696 13 1 0 1.797692 0.003030 1.281704 14 6 0 0.977398 -1.206767 -0.254966 15 1 0 1.307181 -2.123655 0.201121 16 1 0 0.826883 -1.280081 -1.316158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5865246 4.0444654 2.4748184 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8350150170 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) = -231.619299770 A.U. after 10 cycles Convg = 0.4212D-08 -V/T = 2.0017 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 -0.000203064 0.000482103 -0.000167852 2 1 -0.000059725 -0.000123007 -0.000019880 3 1 0.000431407 -0.000180872 0.000185558 4 6 -0.000982919 0.000203779 0.000116047 5 1 -0.000128858 -0.000037917 -0.000061472 6 6 -0.000236337 -0.000565793 -0.000194503 7 1 0.000405480 0.000198307 0.000179999 8 1 0.000022157 0.000023580 0.000038887 9 6 0.000185984 0.000476734 0.000162581 10 1 0.000060883 -0.000126118 0.000020748 11 1 -0.000432686 -0.000179753 -0.000186145 12 6 0.001014725 0.000203671 -0.000100267 13 1 0.000137869 -0.000037959 0.000063999 14 6 0.000260938 -0.000566985 0.000163377 15 1 -0.000394003 0.000196788 -0.000161880 16 1 -0.000081853 0.000033443 -0.000039197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014725 RMS 0.000309020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000184703 RMS 0.000070879 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02235 0.01358 0.01476 0.01964 0.02016 Eigenvalues --- 0.02497 0.03252 0.03366 0.03860 0.03963 Eigenvalues --- 0.04004 0.04191 0.04307 0.04964 0.04999 Eigenvalues --- 0.05131 0.05486 0.05537 0.06045 0.06232 Eigenvalues --- 0.06265 0.06353 0.07223 0.07528 0.08002 Eigenvalues --- 0.10158 0.10537 0.12096 0.24937 0.25277 Eigenvalues --- 0.25671 0.27212 0.27307 0.28014 0.28204 Eigenvalues --- 0.28541 0.31656 0.33651 0.34175 0.34671 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R4 R18 R9 R6 R21 1 0.32153 -0.31244 0.24186 0.24164 -0.22774 R19 R5 R8 R23 R20 1 -0.22715 0.18080 0.18062 -0.15083 -0.14722 RFO step: Lambda0=7.946265414D-08 Lambda=-3.85022764D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00177452 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00000 0.00000 2.03003 R2 2.03307 0.00010 0.00000 0.00024 0.00025 2.03332 R3 2.62534 -0.00002 0.00000 0.00043 0.00043 2.62576 R4 3.81354 0.00008 0.00000 0.00081 0.00081 3.81435 R5 4.51906 0.00003 0.00000 0.00031 0.00031 4.51936 R6 4.64935 -0.00006 0.00000 -0.00661 -0.00662 4.64273 R7 5.04859 0.00018 0.00000 0.00698 0.00698 5.05557 R8 4.51872 0.00004 0.00000 0.00033 0.00033 4.51905 R9 4.64960 -0.00006 0.00000 -0.00660 -0.00661 4.64299 R10 2.03318 -0.00001 0.00000 -0.00011 -0.00011 2.03307 R11 2.62561 -0.00011 0.00000 0.00009 0.00009 2.62570 R12 5.04904 0.00018 0.00000 0.00684 0.00684 5.05589 R13 5.05305 0.00014 0.00000 0.00474 0.00474 5.05779 R14 5.24818 0.00002 0.00000 0.00036 0.00036 5.24855 R15 2.03305 0.00011 0.00000 0.00031 0.00031 2.03336 R16 2.03018 -0.00003 0.00000 -0.00026 -0.00026 2.02991 R17 5.05244 0.00014 0.00000 0.00510 0.00511 5.05755 R18 3.81507 0.00009 0.00000 -0.00148 -0.00148 3.81360 R19 4.64993 -0.00005 0.00000 -0.00765 -0.00766 4.64227 R20 4.52104 -0.00005 0.00000 -0.00541 -0.00542 4.51563 R21 4.65065 -0.00005 0.00000 -0.00779 -0.00779 4.64286 R22 5.24577 0.00003 0.00000 0.00188 0.00188 5.24765 R23 4.51937 -0.00003 0.00000 -0.00431 -0.00432 4.51506 R24 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R25 2.03307 0.00010 0.00000 0.00025 0.00025 2.03332 R26 2.62529 -0.00002 0.00000 0.00045 0.00045 2.62574 R27 2.03318 -0.00001 0.00000 -0.00010 -0.00010 2.03308 R28 2.62560 -0.00012 0.00000 0.00009 0.00009 2.62568 R29 2.03306 0.00010 0.00000 0.00029 0.00029 2.03336 R30 2.03017 -0.00001 0.00000 -0.00028 -0.00027 2.02989 A1 1.98659 -0.00001 0.00000 -0.00055 -0.00055 1.98603 A2 2.07348 0.00006 0.00000 0.00036 0.00035 2.07383 A3 2.14266 -0.00002 0.00000 -0.00043 -0.00044 2.14222 A4 1.43905 -0.00004 0.00000 -0.00122 -0.00122 1.43782 A5 1.46325 -0.00001 0.00000 0.00097 0.00097 1.46422 A6 2.07569 -0.00002 0.00000 0.00106 0.00107 2.07676 A7 1.50048 -0.00011 0.00000 -0.00462 -0.00462 1.49586 A8 1.52553 -0.00013 0.00000 -0.00508 -0.00508 1.52045 A9 2.29561 -0.00014 0.00000 -0.00566 -0.00566 2.28995 A10 1.57514 0.00005 0.00000 0.00341 0.00342 1.57856 A11 2.21829 0.00011 0.00000 0.00417 0.00417 2.22247 A12 1.45990 0.00012 0.00000 0.00318 0.00319 1.46308 A13 0.76031 0.00002 0.00000 0.00051 0.00051 0.76082 A14 0.86025 -0.00001 0.00000 -0.00067 -0.00067 0.85958 A15 0.85193 -0.00001 0.00000 0.00012 0.00012 0.85205 A16 2.06229 0.00005 0.00000 0.00026 0.00027 2.06255 A17 2.10550 -0.00015 0.00000 -0.00269 -0.00270 2.10280 A18 1.68164 -0.00014 0.00000 -0.00320 -0.00320 1.67844 A19 1.86908 -0.00011 0.00000 -0.00315 -0.00316 1.86592 A20 2.06181 0.00008 0.00000 0.00101 0.00101 2.06282 A21 1.90716 0.00004 0.00000 0.00149 0.00149 1.90865 A22 1.90941 0.00004 0.00000 0.00129 0.00129 1.91070 A23 1.51486 0.00005 0.00000 0.00145 0.00145 1.51632 A24 1.68313 -0.00013 0.00000 -0.00388 -0.00388 1.67926 A25 0.93706 -0.00010 0.00000 -0.00181 -0.00181 0.93525 A26 1.03914 -0.00007 0.00000 -0.00127 -0.00127 1.03787 A27 2.07519 -0.00003 0.00000 0.00091 0.00092 2.07611 A28 2.07410 0.00008 0.00000 0.00032 0.00031 2.07441 A29 1.45847 0.00015 0.00000 0.00391 0.00391 1.46238 A30 2.21942 0.00011 0.00000 0.00432 0.00433 2.22375 A31 1.98609 0.00000 0.00000 0.00013 0.00012 1.98620 A32 2.29470 -0.00017 0.00000 -0.00497 -0.00498 2.28973 A33 1.52814 -0.00014 0.00000 -0.00539 -0.00539 1.52275 A34 1.49741 -0.00012 0.00000 -0.00365 -0.00365 1.49376 A35 1.43561 -0.00008 0.00000 -0.00169 -0.00169 1.43392 A36 2.14136 -0.00006 0.00000 -0.00100 -0.00100 2.14036 A37 0.85135 -0.00003 0.00000 0.00033 0.00033 0.85168 A38 0.85987 -0.00001 0.00000 -0.00015 -0.00016 0.85971 A39 0.76001 0.00002 0.00000 0.00119 0.00119 0.76120 A40 0.76030 0.00002 0.00000 0.00051 0.00051 0.76081 A41 0.86023 -0.00001 0.00000 -0.00067 -0.00067 0.85956 A42 2.14290 -0.00003 0.00000 -0.00045 -0.00045 2.14245 A43 1.50028 -0.00011 0.00000 -0.00461 -0.00462 1.49567 A44 1.57493 0.00005 0.00000 0.00345 0.00345 1.57839 A45 0.85185 -0.00001 0.00000 0.00014 0.00014 0.85199 A46 1.43928 -0.00004 0.00000 -0.00124 -0.00124 1.43804 A47 1.52541 -0.00013 0.00000 -0.00508 -0.00508 1.52033 A48 2.21804 0.00011 0.00000 0.00423 0.00423 2.22227 A49 1.46344 -0.00001 0.00000 0.00098 0.00098 1.46442 A50 2.29539 -0.00014 0.00000 -0.00564 -0.00565 2.28974 A51 1.45974 0.00012 0.00000 0.00323 0.00323 1.46297 A52 1.98665 -0.00001 0.00000 -0.00056 -0.00057 1.98608 A53 2.07345 0.00006 0.00000 0.00040 0.00039 2.07385 A54 2.07576 -0.00002 0.00000 0.00101 0.00102 2.07678 A55 0.93719 -0.00010 0.00000 -0.00189 -0.00189 0.93530 A56 1.03952 -0.00008 0.00000 -0.00152 -0.00153 1.03799 A57 1.90657 0.00004 0.00000 0.00161 0.00161 1.90818 A58 1.68339 -0.00013 0.00000 -0.00403 -0.00403 1.67936 A59 1.68183 -0.00014 0.00000 -0.00326 -0.00326 1.67857 A60 1.90886 0.00005 0.00000 0.00133 0.00134 1.91019 A61 1.86960 -0.00012 0.00000 -0.00344 -0.00345 1.86615 A62 1.51414 0.00006 0.00000 0.00160 0.00160 1.51574 A63 2.06227 0.00005 0.00000 0.00024 0.00024 2.06251 A64 2.10545 -0.00016 0.00000 -0.00260 -0.00261 2.10284 A65 2.06184 0.00008 0.00000 0.00088 0.00088 2.06272 A66 0.85124 -0.00002 0.00000 0.00037 0.00036 0.85161 A67 0.85995 -0.00002 0.00000 -0.00022 -0.00022 0.85973 A68 1.45825 0.00015 0.00000 0.00404 0.00405 1.46230 A69 2.29414 -0.00016 0.00000 -0.00481 -0.00481 2.28933 A70 0.76005 0.00002 0.00000 0.00112 0.00112 0.76117 A71 2.21900 0.00012 0.00000 0.00453 0.00454 2.22354 A72 1.52779 -0.00014 0.00000 -0.00532 -0.00532 1.52247 A73 1.43668 -0.00010 0.00000 -0.00236 -0.00236 1.43432 A74 1.49676 -0.00011 0.00000 -0.00341 -0.00341 1.49335 A75 2.14259 -0.00008 0.00000 -0.00180 -0.00180 2.14079 A76 2.07512 -0.00003 0.00000 0.00099 0.00100 2.07612 A77 2.07397 0.00011 0.00000 0.00044 0.00043 2.07440 A78 1.98618 -0.00001 0.00000 0.00012 0.00011 1.98629 D1 2.87415 -0.00003 0.00000 -0.00263 -0.00264 2.87151 D2 -0.61960 -0.00011 0.00000 -0.00690 -0.00689 -0.62650 D3 -1.38411 -0.00005 0.00000 -0.00307 -0.00307 -1.38718 D4 -1.73984 -0.00001 0.00000 -0.00260 -0.00261 -1.74245 D5 0.32334 -0.00009 0.00000 -0.00403 -0.00403 0.31931 D6 3.11277 -0.00017 0.00000 -0.00829 -0.00828 3.10449 D7 2.34827 -0.00011 0.00000 -0.00447 -0.00446 2.34381 D8 1.99254 -0.00007 0.00000 -0.00400 -0.00400 1.98854 D9 -1.16951 0.00000 0.00000 -0.00060 -0.00060 -1.17011 D10 1.61993 -0.00007 0.00000 -0.00486 -0.00486 1.61507 D11 0.85542 -0.00002 0.00000 -0.00104 -0.00103 0.85439 D12 0.49969 0.00002 0.00000 -0.00057 -0.00057 0.49912 D13 -1.60839 0.00004 0.00000 -0.00100 -0.00100 -1.60939 D14 1.18104 -0.00004 0.00000 -0.00526 -0.00526 1.17579 D15 0.41654 0.00002 0.00000 -0.00143 -0.00143 0.41511 D16 0.06081 0.00006 0.00000 -0.00097 -0.00097 0.05984 D17 -2.02377 0.00001 0.00000 0.00026 0.00026 -2.02351 D18 0.76566 -0.00006 0.00000 -0.00400 -0.00399 0.76167 D19 0.00116 -0.00001 0.00000 -0.00017 -0.00017 0.00099 D20 -0.35457 0.00003 0.00000 0.00029 0.00029 -0.35428 D21 1.69926 0.00003 0.00000 0.00048 0.00048 1.69974 D22 1.24057 0.00002 0.00000 0.00040 0.00040 1.24097 D23 -0.05201 0.00002 0.00000 0.00031 0.00031 -0.05170 D24 2.09170 0.00006 0.00000 -0.00009 -0.00009 2.09160 D25 -2.54965 -0.00004 0.00000 -0.00118 -0.00118 -2.55083 D26 -3.00833 -0.00005 0.00000 -0.00126 -0.00126 -3.00959 D27 1.98227 -0.00005 0.00000 -0.00135 -0.00135 1.98092 D28 -2.15721 -0.00001 0.00000 -0.00176 -0.00176 -2.15896 D29 -0.39467 -0.00001 0.00000 0.00090 0.00090 -0.39377 D30 -0.85336 -0.00002 0.00000 0.00082 0.00082 -0.85254 D31 -2.14594 -0.00002 0.00000 0.00073 0.00073 -2.14521 D32 -0.00223 0.00001 0.00000 0.00033 0.00033 -0.00191 D33 -2.06723 0.00002 0.00000 -0.00100 -0.00100 -2.06823 D34 -2.52591 0.00001 0.00000 -0.00108 -0.00108 -2.52700 D35 2.46469 0.00001 0.00000 -0.00117 -0.00117 2.46352 D36 -1.67479 0.00005 0.00000 -0.00157 -0.00157 -1.67637 D37 -3.09433 -0.00002 0.00000 -0.00199 -0.00199 -3.09632 D38 2.73018 -0.00003 0.00000 -0.00207 -0.00208 2.72810 D39 1.43759 -0.00003 0.00000 -0.00216 -0.00216 1.43543 D40 -2.70189 0.00001 0.00000 -0.00257 -0.00257 -2.70446 D41 -3.10996 0.00017 0.00000 0.00677 0.00676 -3.10320 D42 0.62327 0.00007 0.00000 0.00428 0.00427 0.62755 D43 -0.76509 0.00006 0.00000 0.00372 0.00372 -0.76137 D44 -1.17375 0.00002 0.00000 0.00325 0.00324 -1.17051 D45 -0.32043 0.00010 0.00000 0.00236 0.00236 -0.31807 D46 -2.87038 -0.00001 0.00000 -0.00013 -0.00013 -2.87051 D47 2.02444 -0.00002 0.00000 -0.00069 -0.00069 2.02376 D48 1.61578 -0.00005 0.00000 -0.00116 -0.00116 1.61462 D49 -2.34345 0.00011 0.00000 0.00271 0.00270 -2.34075 D50 1.38978 0.00000 0.00000 0.00021 0.00021 1.39000 D51 0.00142 -0.00001 0.00000 -0.00034 -0.00034 0.00108 D52 -0.40724 -0.00004 0.00000 -0.00081 -0.00081 -0.40806 D53 2.46426 0.00001 0.00000 -0.00102 -0.00102 2.46324 D54 1.43714 -0.00003 0.00000 -0.00201 -0.00201 1.43513 D55 -0.05261 0.00002 0.00000 0.00050 0.00050 -0.05211 D56 1.98186 -0.00004 0.00000 -0.00117 -0.00117 1.98069 D57 -2.14650 -0.00002 0.00000 0.00089 0.00089 -2.14561 D58 -1.67516 0.00005 0.00000 -0.00125 -0.00125 -1.67641 D59 -2.70228 0.00001 0.00000 -0.00223 -0.00224 -2.70452 D60 2.09116 0.00006 0.00000 0.00027 0.00027 2.09142 D61 -2.15756 -0.00001 0.00000 -0.00140 -0.00140 -2.15896 D62 -0.00274 0.00001 0.00000 0.00066 0.00066 -0.00208 D63 -2.06739 0.00002 0.00000 -0.00081 -0.00081 -2.06820 D64 -3.09451 -0.00002 0.00000 -0.00180 -0.00180 -3.09631 D65 1.69893 0.00003 0.00000 0.00071 0.00071 1.69963 D66 -2.54979 -0.00004 0.00000 -0.00097 -0.00096 -2.55076 D67 -0.39497 -0.00001 0.00000 0.00109 0.00109 -0.39387 D68 -2.52604 0.00001 0.00000 -0.00090 -0.00091 -2.52694 D69 2.73003 -0.00003 0.00000 -0.00189 -0.00189 2.72813 D70 1.24028 0.00002 0.00000 0.00062 0.00061 1.24089 D71 -3.00844 -0.00005 0.00000 -0.00106 -0.00106 -3.00950 D72 -0.85362 -0.00002 0.00000 0.00100 0.00100 -0.85261 D73 2.70446 0.00001 0.00000 0.00163 0.00163 2.70609 D74 1.67726 -0.00005 0.00000 0.00011 0.00011 1.67737 D75 -0.00223 0.00001 0.00000 0.00033 0.00032 -0.00191 D76 2.14966 0.00004 0.00000 0.00355 0.00354 2.15320 D77 -1.43435 0.00001 0.00000 0.00082 0.00082 -1.43353 D78 -2.46155 -0.00004 0.00000 -0.00070 -0.00070 -2.46225 D79 2.14214 0.00002 0.00000 -0.00048 -0.00049 2.14166 D80 -1.98915 0.00005 0.00000 0.00274 0.00273 -1.98642 D81 3.10168 0.00002 0.00000 0.00023 0.00023 3.10191 D82 2.07448 -0.00004 0.00000 -0.00129 -0.00129 2.07319 D83 0.39499 0.00003 0.00000 -0.00107 -0.00107 0.39391 D84 2.54688 0.00006 0.00000 0.00215 0.00214 2.54902 D85 0.39470 0.00003 0.00000 -0.00088 -0.00088 0.39381 D86 -0.00273 0.00001 0.00000 0.00066 0.00065 -0.00208 D87 2.14152 0.00002 0.00000 -0.00019 -0.00020 2.14132 D88 2.54715 0.00006 0.00000 0.00203 0.00202 2.54918 D89 2.14972 0.00004 0.00000 0.00357 0.00356 2.15328 D90 -1.98921 0.00005 0.00000 0.00272 0.00271 -1.98650 D91 3.10171 0.00002 0.00000 0.00027 0.00027 3.10199 D92 2.70428 0.00001 0.00000 0.00181 0.00181 2.70609 D93 -1.43465 0.00001 0.00000 0.00096 0.00096 -1.43369 D94 2.07458 -0.00003 0.00000 -0.00133 -0.00133 2.07326 D95 1.67715 -0.00004 0.00000 0.00021 0.00021 1.67736 D96 -2.46178 -0.00004 0.00000 -0.00064 -0.00064 -2.46242 D97 -2.02563 -0.00005 0.00000 -0.00192 -0.00193 -2.02755 D98 -0.90528 0.00002 0.00000 0.00091 0.00091 -0.90436 D99 0.85569 -0.00002 0.00000 -0.00121 -0.00121 0.85448 D100 0.49993 0.00002 0.00000 -0.00075 -0.00075 0.49918 D101 -1.16870 0.00000 0.00000 -0.00078 -0.00078 -1.16948 D102 1.62061 -0.00008 0.00000 -0.00528 -0.00527 1.61534 D103 0.41679 0.00002 0.00000 -0.00157 -0.00158 0.41522 D104 0.06104 0.00005 0.00000 -0.00111 -0.00112 0.05992 D105 -1.60759 0.00004 0.00000 -0.00115 -0.00115 -1.60875 D106 1.18172 -0.00004 0.00000 -0.00564 -0.00564 1.17608 D107 0.00142 -0.00001 0.00000 -0.00034 -0.00034 0.00108 D108 -0.35434 0.00003 0.00000 0.00012 0.00012 -0.35422 D109 -2.02297 0.00001 0.00000 0.00008 0.00008 -2.02288 D110 0.76634 -0.00007 0.00000 -0.00441 -0.00440 0.76194 D111 -1.38398 -0.00005 0.00000 -0.00326 -0.00326 -1.38725 D112 -1.73974 -0.00002 0.00000 -0.00280 -0.00281 -1.74255 D113 2.87481 -0.00003 0.00000 -0.00284 -0.00284 2.87198 D114 -0.61906 -0.00011 0.00000 -0.00733 -0.00733 -0.62639 D115 2.34819 -0.00011 0.00000 -0.00461 -0.00461 2.34358 D116 1.99243 -0.00007 0.00000 -0.00415 -0.00415 1.98828 D117 0.32380 -0.00009 0.00000 -0.00419 -0.00418 0.31962 D118 3.11311 -0.00017 0.00000 -0.00868 -0.00867 3.10444 D119 0.00116 -0.00001 0.00000 -0.00017 -0.00017 0.00099 D120 -0.40763 -0.00004 0.00000 -0.00058 -0.00058 -0.40822 D121 -2.34287 0.00010 0.00000 0.00257 0.00257 -2.34030 D122 1.39053 0.00000 0.00000 -0.00027 -0.00027 1.39026 D123 -0.76574 0.00006 0.00000 0.00410 0.00409 -0.76165 D124 -1.17454 0.00003 0.00000 0.00368 0.00368 -1.17086 D125 -3.10977 0.00017 0.00000 0.00684 0.00683 -3.10294 D126 0.62363 0.00007 0.00000 0.00400 0.00399 0.62762 D127 2.02365 -0.00002 0.00000 -0.00052 -0.00052 2.02313 D128 1.61486 -0.00005 0.00000 -0.00093 -0.00094 1.61392 D129 -0.32037 0.00009 0.00000 0.00222 0.00221 -0.31816 D130 -2.87016 -0.00001 0.00000 -0.00062 -0.00062 -2.87078 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.009819 0.001800 NO RMS Displacement 0.001776 0.001200 NO Predicted change in Energy=-1.924324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982269 -1.205539 -0.234911 2 1 0 -0.852501 -1.275626 -1.298981 3 1 0 -1.298076 -2.125404 0.225376 4 6 0 -1.405689 0.000351 0.310287 5 1 0 -1.774137 -0.000676 1.321083 6 6 0 -0.981031 1.206923 -0.232342 7 1 0 -1.295265 2.125768 0.231089 8 1 0 -0.851963 1.280003 -1.296237 9 6 0 0.980725 -1.206899 0.235051 10 1 0 0.851055 -1.276766 1.299147 11 1 0 1.295105 -2.127213 -0.225311 12 6 0 1.405633 -0.001610 -0.310288 13 1 0 1.773481 -0.003146 -1.321306 14 6 0 0.982797 1.205570 0.232391 15 1 0 1.297973 2.123955 -0.231312 16 1 0 0.854196 1.278898 1.296314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074243 0.000000 3 H 1.075987 1.801201 0.000000 4 C 1.389494 2.126941 2.130169 0.000000 5 H 2.121288 3.056083 2.437555 1.075854 0.000000 6 C 2.412463 2.705048 3.378523 1.389459 2.121424 7 H 3.378273 3.755881 4.251177 2.129757 2.437042 8 H 2.705793 2.555631 3.756477 2.127215 3.056290 9 C 2.018467 2.391379 2.456965 2.675459 3.197452 10 H 2.391544 3.106827 2.547927 2.775205 2.918992 11 H 2.456828 2.547582 2.632054 3.479609 4.041501 12 C 2.675294 2.774851 3.479580 2.879001 3.573836 13 H 3.196898 2.918130 4.041121 3.573405 4.423552 14 C 3.145361 3.445250 4.037055 2.676468 3.200150 15 H 4.035473 4.161924 5.000508 3.480347 4.044978 16 H 3.448141 4.021686 4.167547 2.777411 2.923363 6 7 8 9 10 6 C 0.000000 7 H 1.076006 0.000000 8 H 1.074185 1.801267 0.000000 9 C 3.145390 4.035693 3.447937 0.000000 10 H 3.445389 4.162292 4.021611 1.074243 0.000000 11 H 4.036992 5.000617 4.167242 1.075986 1.801226 12 C 2.676339 3.480471 2.776934 1.389483 2.126938 13 H 3.199601 4.044677 2.922337 2.121256 3.056101 14 C 2.018068 2.456895 2.389265 2.412471 2.705054 15 H 2.456585 2.634142 2.543334 3.378273 3.755922 16 H 2.389566 2.544027 3.103595 2.705822 2.555667 11 12 13 14 15 11 H 0.000000 12 C 2.130171 0.000000 13 H 2.437562 1.075858 0.000000 14 C 3.378531 1.389451 2.121355 0.000000 15 H 4.251174 2.129755 2.436956 1.076006 0.000000 16 H 3.756506 2.127194 3.056248 1.074173 1.801305 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975462 1.206203 0.257999 2 1 0 -0.820624 1.276149 1.318722 3 1 0 -1.301235 2.126349 -0.194717 4 6 0 -1.412621 0.000689 -0.277092 5 1 0 -1.804758 0.002059 -1.278934 6 6 0 -0.976333 -1.206258 0.255380 7 1 0 -1.302168 -2.124824 -0.200534 8 1 0 -0.822320 -1.279479 1.315942 9 6 0 0.975926 1.205912 -0.258037 10 1 0 0.821304 1.275920 -1.318786 11 1 0 1.301836 2.125945 0.194806 12 6 0 1.412529 0.000247 0.277138 13 1 0 1.804075 0.001441 1.279216 14 6 0 0.976012 -1.206558 -0.255449 15 1 0 1.301236 -2.125224 0.200698 16 1 0 0.822342 -1.279746 -1.316051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911775 4.0372694 2.4728053 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7967121021 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) = -231.619320059 A.U. after 9 cycles Convg = 0.5735D-08 -V/T = 2.0017 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 -0.000243604 0.000106127 -0.000103777 2 1 0.000035734 -0.000042519 -0.000016076 3 1 0.000105833 -0.000028613 0.000072453 4 6 0.000222105 -0.000050514 0.000061170 5 1 -0.000064278 0.000017540 -0.000019462 6 6 -0.000246435 -0.000065801 -0.000182016 7 1 0.000130426 0.000052726 0.000017672 8 1 -0.000083548 0.000004161 -0.000070793 9 6 0.000231759 0.000108151 0.000101326 10 1 -0.000037960 -0.000043345 0.000016831 11 1 -0.000101732 -0.000027750 -0.000068916 12 6 -0.000218839 -0.000041982 -0.000073877 13 1 0.000080044 0.000011709 0.000024331 14 6 0.000235109 -0.000060429 0.000169624 15 1 -0.000113643 0.000051156 -0.000006033 16 1 0.000069030 0.000009383 0.000077544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246435 RMS 0.000108423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065928 RMS 0.000016575 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02228 0.00834 0.01475 0.01701 0.01995 Eigenvalues --- 0.02501 0.03250 0.03373 0.03865 0.03963 Eigenvalues --- 0.03979 0.04195 0.04305 0.04853 0.04975 Eigenvalues --- 0.05019 0.05459 0.05546 0.06042 0.06227 Eigenvalues --- 0.06239 0.06354 0.07230 0.07511 0.08011 Eigenvalues --- 0.10163 0.10545 0.12034 0.24961 0.25284 Eigenvalues --- 0.25690 0.27180 0.27346 0.28047 0.28179 Eigenvalues --- 0.28557 0.31670 0.33655 0.34162 0.34657 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R18 R4 R21 R19 R9 1 -0.32528 0.30911 -0.23641 -0.23584 0.23278 R6 R5 R8 R23 R20 1 0.23257 0.17144 0.17125 -0.15775 -0.15383 RFO step: Lambda0=5.329473720D-09 Lambda=-2.12921162D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031959 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00001 0.00000 0.00001 0.00001 2.03003 R2 2.03332 0.00002 0.00000 0.00001 0.00001 2.03333 R3 2.62576 -0.00003 0.00000 -0.00022 -0.00022 2.62555 R4 3.81435 0.00002 0.00000 0.00341 0.00341 3.81776 R5 4.51936 0.00001 0.00000 0.00237 0.00237 4.52173 R6 4.64273 -0.00001 0.00000 0.00167 0.00167 4.64441 R7 5.05557 -0.00001 0.00000 0.00221 0.00221 5.05779 R8 4.51905 0.00001 0.00000 0.00239 0.00239 4.52144 R9 4.64299 -0.00001 0.00000 0.00166 0.00166 4.64465 R10 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 R11 2.62570 0.00000 0.00000 -0.00018 -0.00018 2.62552 R12 5.05589 -0.00002 0.00000 0.00215 0.00215 5.05803 R13 5.05779 0.00000 0.00000 0.00175 0.00175 5.05954 R14 5.24855 0.00002 0.00000 0.00130 0.00130 5.24985 R15 2.03336 0.00002 0.00000 0.00001 0.00001 2.03337 R16 2.02991 0.00000 0.00000 0.00003 0.00003 2.02994 R17 5.05755 0.00000 0.00000 0.00180 0.00180 5.05934 R18 3.81360 0.00004 0.00000 0.00315 0.00315 3.81675 R19 4.64227 -0.00001 0.00000 0.00126 0.00126 4.64353 R20 4.51563 0.00006 0.00000 0.00270 0.00270 4.51832 R21 4.64286 -0.00002 0.00000 0.00113 0.00113 4.64399 R22 5.24765 0.00002 0.00000 0.00153 0.00153 5.24918 R23 4.51506 0.00007 0.00000 0.00284 0.00284 4.51790 R24 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R25 2.03332 0.00002 0.00000 0.00001 0.00001 2.03333 R26 2.62574 -0.00003 0.00000 -0.00021 -0.00021 2.62553 R27 2.03308 0.00000 0.00000 0.00001 0.00001 2.03309 R28 2.62568 0.00000 0.00000 -0.00017 -0.00017 2.62551 R29 2.03336 0.00002 0.00000 0.00000 0.00000 2.03336 R30 2.02989 0.00001 0.00000 0.00003 0.00003 2.02992 A1 1.98603 0.00000 0.00000 0.00023 0.00023 1.98627 A2 2.07383 0.00002 0.00000 0.00037 0.00037 2.07421 A3 2.14222 -0.00001 0.00000 -0.00066 -0.00066 2.14156 A4 1.43782 -0.00002 0.00000 -0.00050 -0.00050 1.43732 A5 1.46422 0.00000 0.00000 -0.00006 -0.00006 1.46417 A6 2.07676 0.00001 0.00000 0.00028 0.00028 2.07704 A7 1.49586 -0.00003 0.00000 -0.00087 -0.00087 1.49499 A8 1.52045 -0.00003 0.00000 -0.00058 -0.00058 1.51987 A9 2.28995 -0.00003 0.00000 -0.00114 -0.00114 2.28881 A10 1.57856 0.00000 0.00000 -0.00004 -0.00004 1.57852 A11 2.22247 0.00000 0.00000 -0.00043 -0.00043 2.22204 A12 1.46308 0.00000 0.00000 -0.00022 -0.00022 1.46286 A13 0.76082 0.00000 0.00000 -0.00029 -0.00029 0.76053 A14 0.85958 0.00000 0.00000 -0.00038 -0.00038 0.85920 A15 0.85205 0.00000 0.00000 -0.00035 -0.00035 0.85170 A16 2.06255 0.00000 0.00000 0.00011 0.00011 2.06267 A17 2.10280 0.00000 0.00000 0.00014 0.00014 2.10294 A18 1.67844 0.00001 0.00000 0.00024 0.00024 1.67869 A19 1.86592 0.00001 0.00000 0.00021 0.00021 1.86614 A20 2.06282 0.00000 0.00000 0.00008 0.00008 2.06290 A21 1.90865 0.00000 0.00000 0.00024 0.00024 1.90888 A22 1.91070 0.00000 0.00000 -0.00003 -0.00003 1.91067 A23 1.51632 0.00000 0.00000 0.00008 0.00008 1.51640 A24 1.67926 0.00001 0.00000 0.00007 0.00007 1.67932 A25 0.93525 0.00000 0.00000 -0.00042 -0.00042 0.93483 A26 1.03787 -0.00001 0.00000 -0.00039 -0.00039 1.03748 A27 2.07611 0.00002 0.00000 0.00036 0.00036 2.07647 A28 2.07441 0.00000 0.00000 0.00027 0.00027 2.07468 A29 1.46238 -0.00001 0.00000 -0.00008 -0.00008 1.46230 A30 2.22375 -0.00001 0.00000 -0.00047 -0.00047 2.22328 A31 1.98620 0.00000 0.00000 0.00021 0.00021 1.98641 A32 2.28973 -0.00004 0.00000 -0.00123 -0.00123 2.28849 A33 1.52275 -0.00005 0.00000 -0.00102 -0.00102 1.52173 A34 1.49376 -0.00003 0.00000 -0.00074 -0.00074 1.49303 A35 1.43392 0.00002 0.00000 0.00010 0.00010 1.43402 A36 2.14036 0.00001 0.00000 -0.00026 -0.00026 2.14009 A37 0.85168 0.00001 0.00000 -0.00024 -0.00024 0.85144 A38 0.85971 0.00000 0.00000 -0.00037 -0.00037 0.85934 A39 0.76120 0.00000 0.00000 -0.00027 -0.00027 0.76093 A40 0.76081 0.00000 0.00000 -0.00028 -0.00028 0.76052 A41 0.85956 0.00000 0.00000 -0.00037 -0.00037 0.85919 A42 2.14245 -0.00001 0.00000 -0.00068 -0.00068 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2.72768 D39 1.43543 -0.00001 0.00000 -0.00019 -0.00019 1.43523 D40 -2.70446 0.00000 0.00000 0.00004 0.00004 -2.70442 D41 -3.10320 0.00002 0.00000 0.00055 0.00055 -3.10264 D42 0.62755 -0.00001 0.00000 -0.00103 -0.00103 0.62651 D43 -0.76137 -0.00002 0.00000 -0.00085 -0.00085 -0.76222 D44 -1.17051 -0.00003 0.00000 -0.00107 -0.00107 -1.17158 D45 -0.31807 0.00005 0.00000 0.00163 0.00163 -0.31645 D46 -2.87051 0.00001 0.00000 0.00004 0.00004 -2.87047 D47 2.02376 0.00001 0.00000 0.00022 0.00022 2.02398 D48 1.61462 0.00000 0.00000 0.00000 0.00000 1.61462 D49 -2.34075 0.00004 0.00000 0.00127 0.00127 -2.33948 D50 1.39000 0.00001 0.00000 -0.00032 -0.00032 1.38968 D51 0.00108 0.00000 0.00000 -0.00013 -0.00013 0.00095 D52 -0.40806 -0.00001 0.00000 -0.00035 -0.00035 -0.40841 D53 2.46324 0.00000 0.00000 -0.00019 -0.00019 2.46306 D54 1.43513 -0.00001 0.00000 -0.00013 -0.00013 1.43500 D55 -0.05211 0.00002 0.00000 0.00049 0.00049 -0.05162 D56 1.98069 0.00000 0.00000 0.00038 0.00038 1.98107 D57 -2.14561 0.00000 0.00000 0.00005 0.00005 -2.14557 D58 -1.67641 0.00000 0.00000 0.00002 0.00002 -1.67639 D59 -2.70452 0.00000 0.00000 0.00007 0.00007 -2.70445 D60 2.09142 0.00002 0.00000 0.00070 0.00070 2.09212 D61 -2.15896 0.00001 0.00000 0.00059 0.00059 -2.15838 D62 -0.00208 0.00000 0.00000 0.00025 0.00025 -0.00183 D63 -2.06820 -0.00001 0.00000 -0.00048 -0.00048 -2.06868 D64 -3.09631 -0.00001 0.00000 -0.00042 -0.00042 -3.09673 D65 1.69963 0.00001 0.00000 0.00020 0.00020 1.69983 D66 -2.55076 -0.00001 0.00000 0.00009 0.00009 -2.55067 D67 -0.39387 -0.00001 0.00000 -0.00024 -0.00024 -0.39411 D68 -2.52694 -0.00001 0.00000 -0.00046 -0.00046 -2.52741 D69 2.72813 -0.00002 0.00000 -0.00041 -0.00041 2.72773 D70 1.24089 0.00001 0.00000 0.00022 0.00022 1.24111 D71 -3.00950 -0.00001 0.00000 0.00010 0.00010 -3.00939 D72 -0.85261 -0.00001 0.00000 -0.00023 -0.00023 -0.85284 D73 2.70609 -0.00001 0.00000 -0.00025 -0.00025 2.70584 D74 1.67737 0.00000 0.00000 -0.00015 -0.00015 1.67722 D75 -0.00191 0.00000 0.00000 0.00021 0.00021 -0.00170 D76 2.15320 0.00001 0.00000 0.00014 0.00014 2.15334 D77 -1.43353 0.00000 0.00000 -0.00001 -0.00001 -1.43354 D78 -2.46225 0.00000 0.00000 0.00008 0.00008 -2.46217 D79 2.14166 0.00001 0.00000 0.00045 0.00045 2.14211 D80 -1.98642 0.00001 0.00000 0.00037 0.00037 -1.98604 D81 3.10191 0.00000 0.00000 -0.00023 -0.00023 3.10168 D82 2.07319 0.00000 0.00000 -0.00014 -0.00014 2.07305 D83 0.39391 0.00000 0.00000 0.00023 0.00023 0.39414 D84 2.54902 0.00001 0.00000 0.00015 0.00015 2.54918 D85 0.39381 0.00000 0.00000 0.00025 0.00025 0.39407 D86 -0.00208 0.00000 0.00000 0.00025 0.00025 -0.00183 D87 2.14132 0.00001 0.00000 0.00049 0.00049 2.14181 D88 2.54918 0.00001 0.00000 0.00012 0.00012 2.54930 D89 2.15328 0.00001 0.00000 0.00012 0.00012 2.15340 D90 -1.98650 0.00001 0.00000 0.00036 0.00036 -1.98614 D91 3.10199 -0.00001 0.00000 -0.00024 -0.00024 3.10174 D92 2.70609 -0.00001 0.00000 -0.00024 -0.00024 2.70585 D93 -1.43369 0.00000 0.00000 -0.00001 -0.00001 -1.43370 D94 2.07326 0.00000 0.00000 -0.00016 -0.00016 2.07310 D95 1.67736 0.00000 0.00000 -0.00016 -0.00016 1.67720 D96 -2.46242 0.00000 0.00000 0.00008 0.00008 -2.46234 D97 -2.02755 0.00000 0.00000 -0.00014 -0.00014 -2.02769 D98 -0.90436 0.00000 0.00000 -0.00011 -0.00011 -0.90447 D99 0.85448 0.00000 0.00000 -0.00053 -0.00053 0.85395 D100 0.49918 0.00000 0.00000 -0.00043 -0.00043 0.49875 D101 -1.16948 -0.00001 0.00000 -0.00075 -0.00075 -1.17023 D102 1.61534 0.00002 0.00000 0.00033 0.00033 1.61567 D103 0.41522 0.00000 0.00000 -0.00056 -0.00056 0.41465 D104 0.05992 0.00000 0.00000 -0.00047 -0.00047 0.05945 D105 -1.60875 -0.00001 0.00000 -0.00079 -0.00079 -1.60953 D106 1.17608 0.00002 0.00000 0.00030 0.00030 1.17637 D107 0.00108 0.00000 0.00000 -0.00013 -0.00013 0.00095 D108 -0.35422 0.00000 0.00000 -0.00003 -0.00003 -0.35425 D109 -2.02288 -0.00001 0.00000 -0.00036 -0.00036 -2.02324 D110 0.76194 0.00002 0.00000 0.00073 0.00073 0.76267 D111 -1.38725 0.00000 0.00000 0.00014 0.00014 -1.38711 D112 -1.74255 0.00000 0.00000 0.00024 0.00024 -1.74231 D113 2.87198 0.00000 0.00000 -0.00008 -0.00008 2.87189 D114 -0.62639 0.00003 0.00000 0.00100 0.00100 -0.62539 D115 2.34358 -0.00004 0.00000 -0.00152 -0.00152 2.34206 D116 1.98828 -0.00004 0.00000 -0.00142 -0.00142 1.98686 D117 0.31962 -0.00004 0.00000 -0.00174 -0.00175 0.31787 D118 3.10444 -0.00001 0.00000 -0.00066 -0.00066 3.10378 D119 0.00099 0.00000 0.00000 -0.00011 -0.00011 0.00088 D120 -0.40822 -0.00001 0.00000 -0.00031 -0.00031 -0.40853 D121 -2.34030 0.00004 0.00000 0.00118 0.00118 -2.33912 D122 1.39026 0.00000 0.00000 -0.00039 -0.00039 1.38987 D123 -0.76165 -0.00002 0.00000 -0.00079 -0.00079 -0.76244 D124 -1.17086 -0.00003 0.00000 -0.00099 -0.00099 -1.17185 D125 -3.10294 0.00002 0.00000 0.00050 0.00050 -3.10244 D126 0.62762 -0.00001 0.00000 -0.00107 -0.00107 0.62655 D127 2.02313 0.00001 0.00000 0.00030 0.00030 2.02343 D128 1.61392 0.00000 0.00000 0.00010 0.00010 1.61402 D129 -0.31816 0.00005 0.00000 0.00159 0.00159 -0.31657 D130 -2.87078 0.00001 0.00000 0.00001 0.00001 -2.87077 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001726 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-1.062085D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3895 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0185 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3915 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4568 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6753 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3914 -DE/DX = 0.0 ! ! R9 R(3,9) 2.457 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R11 R(4,6) 1.3895 -DE/DX = 0.0 ! ! R12 R(4,9) 2.6755 -DE/DX = 0.0 ! ! R13 R(4,14) 2.6765 -DE/DX = 0.0 ! ! R14 R(4,16) 2.7774 -DE/DX = 0.0 ! ! R15 R(6,7) 1.076 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R17 R(6,12) 2.6763 -DE/DX = 0.0 ! ! R18 R(6,14) 2.0181 -DE/DX = 0.0 ! ! R19 R(6,15) 2.4566 -DE/DX = 0.0 ! ! R20 R(6,16) 2.3896 -DE/DX = 0.0001 ! ! R21 R(7,14) 2.4569 -DE/DX = 0.0 ! ! R22 R(8,12) 2.7769 -DE/DX = 0.0 ! ! R23 R(8,14) 2.3893 -DE/DX = 0.0001 ! ! R24 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R25 R(9,11) 1.076 -DE/DX = 0.0 ! ! R26 R(9,12) 1.3895 -DE/DX = 0.0 ! ! R27 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R28 R(12,14) 1.3895 -DE/DX = 0.0 ! ! R29 R(14,15) 1.076 -DE/DX = 0.0 ! ! R30 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.7914 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8219 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.7402 -DE/DX = 0.0 ! ! A4 A(2,1,11) 82.3812 -DE/DX = 0.0 ! ! A5 A(2,1,12) 83.8939 -DE/DX = 0.0 ! ! A6 A(3,1,4) 118.9895 -DE/DX = 0.0 ! ! A7 A(3,1,10) 85.7065 -DE/DX = 0.0 ! ! A8 A(3,1,11) 87.1156 -DE/DX = 0.0 ! ! A9 A(3,1,12) 131.2045 -DE/DX = 0.0 ! ! A10 A(4,1,10) 90.4447 -DE/DX = 0.0 ! ! A11 A(4,1,11) 127.3379 -DE/DX = 0.0 ! ! A12 A(4,1,12) 83.8286 -DE/DX = 0.0 ! ! A13 A(10,1,11) 43.5918 -DE/DX = 0.0 ! ! A14 A(10,1,12) 49.25 -DE/DX = 0.0 ! ! A15 A(11,1,12) 48.8186 -DE/DX = 0.0 ! ! A16 A(1,4,5) 118.1756 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.4816 -DE/DX = 0.0 ! ! A18 A(1,4,14) 96.1677 -DE/DX = 0.0 ! ! A19 A(1,4,16) 106.9094 -DE/DX = 0.0 ! ! A20 A(5,4,6) 118.1911 -DE/DX = 0.0 ! ! A21 A(5,4,9) 109.3574 -DE/DX = 0.0 ! ! A22 A(5,4,14) 109.475 -DE/DX = 0.0 ! ! A23 A(5,4,16) 86.8786 -DE/DX = 0.0 ! ! A24 A(6,4,9) 96.2142 -DE/DX = 0.0 ! ! A25 A(9,4,14) 53.5858 -DE/DX = 0.0 ! ! A26 A(9,4,16) 59.4654 -DE/DX = 0.0 ! ! A27 A(4,6,7) 118.9526 -DE/DX = 0.0 ! ! A28 A(4,6,8) 118.8549 -DE/DX = 0.0 ! ! A29 A(4,6,12) 83.7883 -DE/DX = 0.0 ! ! A30 A(4,6,15) 127.4113 -DE/DX = 0.0 ! ! A31 A(7,6,8) 113.8011 -DE/DX = 0.0 ! ! A32 A(7,6,12) 131.1916 -DE/DX = 0.0 ! ! A33 A(7,6,15) 87.2472 -DE/DX = 0.0 ! ! A34 A(7,6,16) 85.5863 -DE/DX = 0.0 ! ! A35 A(8,6,15) 82.1575 -DE/DX = 0.0 ! ! A36 A(8,6,16) 122.6335 -DE/DX = 0.0 ! ! A37 A(12,6,15) 48.7975 -DE/DX = 0.0 ! ! A38 A(12,6,16) 49.2578 -DE/DX = 0.0 ! ! A39 A(15,6,16) 43.6134 -DE/DX = 0.0 ! ! A40 A(2,9,3) 43.5911 -DE/DX = 0.0 ! ! A41 A(2,9,4) 49.2492 -DE/DX = 0.0 ! ! A42 A(2,9,10) 122.7532 -DE/DX = 0.0 ! ! A43 A(2,9,11) 85.6954 -DE/DX = 0.0 ! ! A44 A(2,9,12) 90.4349 -DE/DX = 0.0 ! ! A45 A(3,9,4) 48.8154 -DE/DX = 0.0 ! ! A46 A(3,9,10) 82.3935 -DE/DX = 0.0 ! ! A47 A(3,9,11) 87.1085 -DE/DX = 0.0 ! ! A48 A(3,9,12) 127.3269 -DE/DX = 0.0 ! ! A49 A(4,9,10) 83.9051 -DE/DX = 0.0 ! ! A50 A(4,9,11) 131.1925 -DE/DX = 0.0 ! ! A51 A(4,9,12) 83.8223 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.794 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8226 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.9907 -DE/DX = 0.0 ! ! A55 A(1,12,6) 53.5888 -DE/DX = 0.0 ! ! A56 A(1,12,8) 59.4726 -DE/DX = 0.0 ! ! A57 A(1,12,13) 109.3305 -DE/DX = 0.0 ! ! A58 A(1,12,14) 96.2203 -DE/DX = 0.0 ! ! A59 A(6,12,9) 96.1751 -DE/DX = 0.0 ! ! A60 A(6,12,13) 109.446 -DE/DX = 0.0 ! ! A61 A(8,12,9) 106.9224 -DE/DX = 0.0 ! ! A62 A(8,12,13) 86.8457 -DE/DX = 0.0 ! ! A63 A(9,12,13) 118.1734 -DE/DX = 0.0 ! ! A64 A(9,12,14) 120.4837 -DE/DX = 0.0 ! ! A65 A(13,12,14) 118.1852 -DE/DX = 0.0 ! ! A66 A(4,14,7) 48.7935 -DE/DX = 0.0 ! ! A67 A(4,14,8) 49.2589 -DE/DX = 0.0 ! ! A68 A(4,14,12) 83.7833 -DE/DX = 0.0 ! ! A69 A(4,14,15) 131.1687 -DE/DX = 0.0 ! ! A70 A(7,14,8) 43.6118 -DE/DX = 0.0 ! ! A71 A(7,14,12) 127.3993 -DE/DX = 0.0 ! ! A72 A(7,14,15) 87.2311 -DE/DX = 0.0 ! ! A73 A(7,14,16) 82.1807 -DE/DX = 0.0 ! ! A74 A(8,14,15) 85.5625 -DE/DX = 0.0 ! ! A75 A(8,14,16) 122.658 -DE/DX = 0.0 ! ! A76 A(12,14,15) 118.9531 -DE/DX = 0.0 ! ! A77 A(12,14,16) 118.8545 -DE/DX = 0.0 ! ! A78 A(15,14,16) 113.8059 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5254 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8955 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) -79.4793 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -99.8348 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 18.295 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 177.8741 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) 134.2903 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 113.9348 -DE/DX = 0.0 ! ! D9 D(10,1,4,5) -67.0423 -DE/DX = 0.0 ! ! D10 D(10,1,4,6) 92.5368 -DE/DX = 0.0 ! ! D11 D(10,1,4,14) 48.9531 -DE/DX = 0.0 ! ! D12 D(10,1,4,16) 28.5976 -DE/DX = 0.0 ! ! D13 D(11,1,4,5) -92.2114 -DE/DX = 0.0 ! ! D14 D(11,1,4,6) 67.3677 -DE/DX = 0.0 ! ! D15 D(11,1,4,14) 23.7839 -DE/DX = 0.0 ! ! D16 D(11,1,4,16) 3.4285 -DE/DX = 0.0 ! ! D17 D(12,1,4,5) -115.9386 -DE/DX = 0.0 ! ! D18 D(12,1,4,6) 43.6405 -DE/DX = 0.0 ! ! D19 D(12,1,4,14) 0.0567 -DE/DX = 0.0 ! ! D20 D(12,1,4,16) -20.2987 -DE/DX = 0.0 ! ! D21 D(2,1,12,6) 97.3878 -DE/DX = 0.0 ! ! D22 D(2,1,12,8) 71.1025 -DE/DX = 0.0 ! ! D23 D(2,1,12,13) -2.9621 -DE/DX = 0.0 ! ! D24 D(2,1,12,14) 119.84 -DE/DX = 0.0 ! ! D25 D(3,1,12,6) -146.1517 -DE/DX = 0.0 ! ! D26 D(3,1,12,8) -172.437 -DE/DX = 0.0 ! ! D27 D(3,1,12,13) 113.4984 -DE/DX = 0.0 ! ! D28 D(3,1,12,14) -123.6995 -DE/DX = 0.0 ! ! D29 D(4,1,12,6) -22.5615 -DE/DX = 0.0 ! ! D30 D(4,1,12,8) -48.8468 -DE/DX = 0.0 ! ! D31 D(4,1,12,13) -122.9114 -DE/DX = 0.0 ! ! D32 D(4,1,12,14) -0.1093 -DE/DX = 0.0 ! ! D33 D(10,1,12,6) -118.5009 -DE/DX = 0.0 ! ! D34 D(10,1,12,8) -144.7862 -DE/DX = 0.0 ! ! D35 D(10,1,12,13) 141.1492 -DE/DX = 0.0 ! ! D36 D(10,1,12,14) -96.0487 -DE/DX = 0.0 ! ! D37 D(11,1,12,6) -177.4061 -DE/DX = 0.0 ! ! D38 D(11,1,12,8) 156.3086 -DE/DX = 0.0 ! ! D39 D(11,1,12,13) 82.244 -DE/DX = 0.0 ! ! D40 D(11,1,12,14) -154.9539 -DE/DX = 0.0 ! ! D41 D(1,4,6,7) -177.8001 -DE/DX = 0.0 ! ! D42 D(1,4,6,8) 35.9557 -DE/DX = 0.0 ! ! D43 D(1,4,6,12) -43.6233 -DE/DX = 0.0 ! ! D44 D(1,4,6,15) -67.0651 -DE/DX = 0.0 ! ! D45 D(5,4,6,7) -18.2242 -DE/DX = 0.0001 ! ! D46 D(5,4,6,8) -164.4683 -DE/DX = 0.0 ! ! D47 D(5,4,6,12) 115.9527 -DE/DX = 0.0 ! ! D48 D(5,4,6,15) 92.5109 -DE/DX = 0.0 ! ! D49 D(9,4,6,7) -134.1149 -DE/DX = 0.0 ! ! D50 D(9,4,6,8) 79.641 -DE/DX = 0.0 ! ! D51 D(9,4,6,12) 0.0619 -DE/DX = 0.0 ! ! D52 D(9,4,6,15) -23.3799 -DE/DX = 0.0 ! ! D53 D(5,4,9,2) 141.1335 -DE/DX = 0.0 ! ! D54 D(5,4,9,3) 82.2272 -DE/DX = 0.0 ! ! D55 D(5,4,9,10) -2.9856 -DE/DX = 0.0 ! ! D56 D(5,4,9,11) 113.4851 -DE/DX = 0.0 ! ! D57 D(5,4,9,12) -122.9346 -DE/DX = 0.0 ! ! D58 D(6,4,9,2) -96.0512 -DE/DX = 0.0 ! ! D59 D(6,4,9,3) -154.9575 -DE/DX = 0.0 ! ! D60 D(6,4,9,10) 119.8298 -DE/DX = 0.0 ! ! D61 D(6,4,9,11) -123.6995 -DE/DX = 0.0 ! ! D62 D(6,4,9,12) -0.1193 -DE/DX = 0.0 ! ! D63 D(14,4,9,2) -118.4992 -DE/DX = 0.0 ! ! D64 D(14,4,9,3) -177.4055 -DE/DX = 0.0 ! ! D65 D(14,4,9,10) 97.3817 -DE/DX = 0.0 ! ! D66 D(14,4,9,11) -146.1476 -DE/DX = 0.0 ! ! D67 D(14,4,9,12) -22.5673 -DE/DX = 0.0 ! ! D68 D(16,4,9,2) -144.7831 -DE/DX = 0.0 ! ! D69 D(16,4,9,3) 156.3106 -DE/DX = 0.0 ! ! D70 D(16,4,9,10) 71.0978 -DE/DX = 0.0 ! ! D71 D(16,4,9,11) -172.4315 -DE/DX = 0.0 ! ! D72 D(16,4,9,12) -48.8512 -DE/DX = 0.0 ! ! D73 D(1,4,14,7) 155.0474 -DE/DX = 0.0 ! ! D74 D(1,4,14,8) 96.1062 -DE/DX = 0.0 ! ! D75 D(1,4,14,12) -0.1092 -DE/DX = 0.0 ! ! D76 D(1,4,14,15) 123.3694 -DE/DX = 0.0 ! ! D77 D(5,4,14,7) -82.1354 -DE/DX = 0.0 ! ! D78 D(5,4,14,8) -141.0766 -DE/DX = 0.0 ! ! D79 D(5,4,14,12) 122.7079 -DE/DX = 0.0 ! ! D80 D(5,4,14,15) -113.8134 -DE/DX = 0.0 ! ! D81 D(9,4,14,7) 177.7263 -DE/DX = 0.0 ! ! D82 D(9,4,14,8) 118.7851 -DE/DX = 0.0 ! ! D83 D(9,4,14,12) 22.5696 -DE/DX = 0.0 ! ! D84 D(9,4,14,15) 146.0483 -DE/DX = 0.0 ! ! D85 D(4,6,12,1) 22.5639 -DE/DX = 0.0 ! ! D86 D(4,6,12,9) -0.1192 -DE/DX = 0.0 ! ! D87 D(4,6,12,13) 122.6887 -DE/DX = 0.0 ! ! D88 D(7,6,12,1) 146.057 -DE/DX = 0.0 ! ! D89 D(7,6,12,9) 123.3739 -DE/DX = 0.0 ! ! D90 D(7,6,12,13) -113.8182 -DE/DX = 0.0 ! ! D91 D(15,6,12,1) 177.7308 -DE/DX = 0.0 ! ! D92 D(15,6,12,9) 155.0477 -DE/DX = 0.0 ! ! D93 D(15,6,12,13) -82.1444 -DE/DX = 0.0 ! ! D94 D(16,6,12,1) 118.7888 -DE/DX = 0.0 ! ! D95 D(16,6,12,9) 96.1057 -DE/DX = 0.0 ! ! D96 D(16,6,12,13) -141.0864 -DE/DX = 0.0 ! ! D97 D(14,6,16,4) -116.1703 -DE/DX = 0.0 ! ! D98 D(6,8,12,14) -51.8162 -DE/DX = 0.0 ! ! D99 D(2,9,12,6) 48.9582 -DE/DX = 0.0 ! ! D100 D(2,9,12,8) 28.601 -DE/DX = 0.0 ! ! D101 D(2,9,12,13) -67.0063 -DE/DX = 0.0 ! ! D102 D(2,9,12,14) 92.5522 -DE/DX = 0.0 ! ! D103 D(3,9,12,6) 23.7902 -DE/DX = 0.0 ! ! D104 D(3,9,12,8) 3.433 -DE/DX = 0.0 ! ! D105 D(3,9,12,13) -92.1743 -DE/DX = 0.0 ! ! D106 D(3,9,12,14) 67.3842 -DE/DX = 0.0 ! ! D107 D(4,9,12,6) 0.0619 -DE/DX = 0.0 ! ! D108 D(4,9,12,8) -20.2953 -DE/DX = 0.0 ! ! D109 D(4,9,12,13) -115.9027 -DE/DX = 0.0 ! ! D110 D(4,9,12,14) 43.6559 -DE/DX = 0.0 ! ! D111 D(10,9,12,6) -79.4834 -DE/DX = 0.0 ! ! D112 D(10,9,12,8) -99.8406 -DE/DX = 0.0 ! ! D113 D(10,9,12,13) 164.5521 -DE/DX = 0.0 ! ! D114 D(10,9,12,14) -35.8893 -DE/DX = 0.0 ! ! D115 D(11,9,12,6) 134.2773 -DE/DX = 0.0 ! ! D116 D(11,9,12,8) 113.9201 -DE/DX = 0.0 ! ! D117 D(11,9,12,13) 18.3127 -DE/DX = 0.0 ! ! D118 D(11,9,12,14) 177.8713 -DE/DX = 0.0 ! ! D119 D(1,12,14,4) 0.0567 -DE/DX = 0.0 ! ! D120 D(1,12,14,7) -23.3892 -DE/DX = 0.0 ! ! D121 D(1,12,14,15) -134.0893 -DE/DX = 0.0 ! ! D122 D(1,12,14,16) 79.6563 -DE/DX = 0.0 ! ! D123 D(9,12,14,4) -43.6394 -DE/DX = 0.0 ! ! D124 D(9,12,14,7) -67.0853 -DE/DX = 0.0 ! ! D125 D(9,12,14,15) -177.7854 -DE/DX = 0.0 ! ! D126 D(9,12,14,16) 35.9602 -DE/DX = 0.0 ! ! D127 D(13,12,14,4) 115.9169 -DE/DX = 0.0 ! ! D128 D(13,12,14,7) 92.471 -DE/DX = 0.0 ! ! D129 D(13,12,14,15) -18.2292 -DE/DX = 0.0 ! ! D130 D(13,12,14,16) -164.4836 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982269 -1.205539 -0.234911 2 1 0 -0.852501 -1.275626 -1.298981 3 1 0 -1.298076 -2.125404 0.225376 4 6 0 -1.405689 0.000351 0.310287 5 1 0 -1.774137 -0.000676 1.321083 6 6 0 -0.981031 1.206923 -0.232342 7 1 0 -1.295265 2.125768 0.231089 8 1 0 -0.851963 1.280003 -1.296237 9 6 0 0.980725 -1.206899 0.235051 10 1 0 0.851055 -1.276766 1.299147 11 1 0 1.295105 -2.127213 -0.225311 12 6 0 1.405633 -0.001610 -0.310288 13 1 0 1.773481 -0.003146 -1.321306 14 6 0 0.982797 1.205570 0.232391 15 1 0 1.297973 2.123955 -0.231312 16 1 0 0.854196 1.278898 1.296314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074243 0.000000 3 H 1.075987 1.801201 0.000000 4 C 1.389494 2.126941 2.130169 0.000000 5 H 2.121288 3.056083 2.437555 1.075854 0.000000 6 C 2.412463 2.705048 3.378523 1.389459 2.121424 7 H 3.378273 3.755881 4.251177 2.129757 2.437042 8 H 2.705793 2.555631 3.756477 2.127215 3.056290 9 C 2.018467 2.391379 2.456965 2.675459 3.197452 10 H 2.391544 3.106827 2.547927 2.775205 2.918992 11 H 2.456828 2.547582 2.632054 3.479609 4.041501 12 C 2.675294 2.774851 3.479580 2.879001 3.573836 13 H 3.196898 2.918130 4.041121 3.573405 4.423552 14 C 3.145361 3.445250 4.037055 2.676468 3.200150 15 H 4.035473 4.161924 5.000508 3.480347 4.044978 16 H 3.448141 4.021686 4.167547 2.777411 2.923363 6 7 8 9 10 6 C 0.000000 7 H 1.076006 0.000000 8 H 1.074185 1.801267 0.000000 9 C 3.145390 4.035693 3.447937 0.000000 10 H 3.445389 4.162292 4.021611 1.074243 0.000000 11 H 4.036992 5.000617 4.167242 1.075986 1.801226 12 C 2.676339 3.480471 2.776934 1.389483 2.126938 13 H 3.199601 4.044677 2.922337 2.121256 3.056101 14 C 2.018068 2.456895 2.389265 2.412471 2.705054 15 H 2.456585 2.634142 2.543334 3.378273 3.755922 16 H 2.389566 2.544027 3.103595 2.705822 2.555667 11 12 13 14 15 11 H 0.000000 12 C 2.130171 0.000000 13 H 2.437562 1.075858 0.000000 14 C 3.378531 1.389451 2.121355 0.000000 15 H 4.251174 2.129755 2.436956 1.076006 0.000000 16 H 3.756506 2.127194 3.056248 1.074173 1.801305 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975462 1.206203 0.257999 2 1 0 -0.820624 1.276149 1.318722 3 1 0 -1.301235 2.126349 -0.194717 4 6 0 -1.412621 0.000689 -0.277092 5 1 0 -1.804758 0.002059 -1.278934 6 6 0 -0.976333 -1.206258 0.255380 7 1 0 -1.302168 -2.124824 -0.200534 8 1 0 -0.822320 -1.279479 1.315942 9 6 0 0.975926 1.205912 -0.258037 10 1 0 0.821304 1.275920 -1.318786 11 1 0 1.301836 2.125945 0.194806 12 6 0 1.412529 0.000247 0.277138 13 1 0 1.804075 0.001441 1.279216 14 6 0 0.976012 -1.206558 -0.255449 15 1 0 1.301236 -2.125224 0.200698 16 1 0 0.822342 -1.279746 -1.316051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911775 4.0372694 2.4728053 ********************************************************************** 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 -- -11.17063 -11.17002 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10067 -1.03217 -0.95542 -0.87199 Alpha occ. eigenvalues -- -0.76466 -0.74768 -0.65471 -0.63075 -0.60685 Alpha occ. eigenvalues -- -0.57208 -0.52886 -0.50794 -0.50759 -0.50284 Alpha occ. eigenvalues -- -0.47907 -0.33769 -0.28081 Alpha virt. eigenvalues -- 0.14363 0.20744 0.28010 0.28807 0.30975 Alpha virt. eigenvalues -- 0.32783 0.33093 0.34144 0.37754 0.38022 Alpha virt. eigenvalues -- 0.38450 0.38831 0.41861 0.52986 0.53987 Alpha virt. eigenvalues -- 0.57282 0.57338 0.87990 0.88848 0.89379 Alpha virt. eigenvalues -- 0.93600 0.97963 0.98264 1.06947 1.07128 Alpha virt. eigenvalues -- 1.07493 1.09179 1.12111 1.14759 1.20019 Alpha virt. eigenvalues -- 1.26141 1.28931 1.29566 1.31541 1.33166 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40635 1.41950 1.43391 Alpha virt. eigenvalues -- 1.45932 1.48848 1.61259 1.62628 1.67723 Alpha virt. eigenvalues -- 1.77725 1.95989 2.00077 2.28232 2.30890 Alpha virt. eigenvalues -- 2.75447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373972 0.397054 0.387622 0.438298 -0.042445 -0.112875 2 H 0.397054 0.474596 -0.024098 -0.049761 0.002281 0.000543 3 H 0.387622 -0.024098 0.471686 -0.044434 -0.002383 0.003387 4 C 0.438298 -0.049761 -0.044434 5.304054 0.407690 0.438372 5 H -0.042445 0.002281 -0.002383 0.407690 0.468928 -0.042420 6 C -0.112875 0.000543 0.003387 0.438372 -0.042420 5.374148 7 H 0.003392 -0.000042 -0.000062 -0.044513 -0.002389 0.387654 8 H 0.000544 0.001858 -0.000042 -0.049686 0.002277 0.397071 9 C 0.093354 -0.021117 -0.010544 -0.056069 0.000212 -0.018396 10 H -0.021100 0.000965 -0.000561 -0.006428 0.000403 0.000463 11 H -0.010555 -0.000561 -0.000294 0.001086 -0.000017 0.000187 12 C -0.056102 -0.006439 0.001087 -0.052735 0.000010 -0.055988 13 H 0.000211 0.000404 -0.000017 0.000010 0.000004 0.000224 14 C -0.018399 0.000463 0.000187 -0.055963 0.000223 0.093152 15 H 0.000187 -0.000011 0.000000 0.001089 -0.000017 -0.010556 16 H 0.000462 -0.000005 -0.000011 -0.006411 0.000398 -0.021200 7 8 9 10 11 12 1 C 0.003392 0.000544 0.093354 -0.021100 -0.010555 -0.056102 2 H -0.000042 0.001858 -0.021117 0.000965 -0.000561 -0.006439 3 H -0.000062 -0.000042 -0.010544 -0.000561 -0.000294 0.001087 4 C -0.044513 -0.049686 -0.056069 -0.006428 0.001086 -0.052735 5 H -0.002389 0.002277 0.000212 0.000403 -0.000017 0.000010 6 C 0.387654 0.397071 -0.018396 0.000463 0.000187 -0.055988 7 H 0.471831 -0.024093 0.000187 -0.000011 0.000000 0.001089 8 H -0.024093 0.474490 0.000462 -0.000005 -0.000011 -0.006423 9 C 0.000187 0.000462 5.373954 0.397044 0.387623 0.438301 10 H -0.000011 -0.000005 0.397044 0.474570 -0.024093 -0.049757 11 H 0.000000 -0.000011 0.387623 -0.024093 0.471676 -0.044435 12 C 0.001089 -0.006423 0.438301 -0.049757 -0.044435 5.304099 13 H -0.000017 0.000400 -0.042455 0.002281 -0.002383 0.407690 14 C -0.010539 -0.021229 -0.112878 0.000542 0.003388 0.438380 15 H -0.000292 -0.000575 0.003393 -0.000042 -0.000062 -0.044516 16 H -0.000574 0.000971 0.000542 0.001858 -0.000042 -0.049684 13 14 15 16 1 C 0.000211 -0.018399 0.000187 0.000462 2 H 0.000404 0.000463 -0.000011 -0.000005 3 H -0.000017 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055963 0.001089 -0.006411 5 H 0.000004 0.000223 -0.000017 0.000398 6 C 0.000224 0.093152 -0.010556 -0.021200 7 H -0.000017 -0.010539 -0.000292 -0.000574 8 H 0.000400 -0.021229 -0.000575 0.000971 9 C -0.042455 -0.112878 0.003393 0.000542 10 H 0.002281 0.000542 -0.000042 0.001858 11 H -0.002383 0.003388 -0.000062 -0.000042 12 C 0.407690 0.438380 -0.044516 -0.049684 13 H 0.468966 -0.042434 -0.002389 0.002277 14 C -0.042434 5.374160 0.387653 0.397063 15 H -0.002389 0.387653 0.471828 -0.024086 16 H 0.002277 0.397063 -0.024086 0.474454 Mulliken atomic charges: 1 1 C -0.433621 2 H 0.223872 3 H 0.218478 4 C -0.224599 5 H 0.207245 6 C -0.433766 7 H 0.218380 8 H 0.223991 9 C -0.433612 10 H 0.223871 11 H 0.218494 12 C -0.224576 13 H 0.207225 14 C -0.433767 15 H 0.218398 16 H 0.223987 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008729 4 C -0.017354 6 C 0.008605 9 C 0.008753 12 C -0.017350 14 C 0.008618 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.6834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0022 Z= 0.0000 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3701 YY= -35.6462 ZZ= -36.8844 XY= 0.0016 XZ= 2.0286 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4032 YY= 3.3207 ZZ= 2.0825 XY= 0.0016 XZ= 2.0286 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0068 YYY= 0.0188 ZZZ= 0.0000 XYY= -0.0004 XXY= 0.0143 XXZ= -0.0041 XZZ= 0.0016 YZZ= -0.0085 YYZ= 0.0009 XYZ= -0.0056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.3286 YYYY= -308.2594 ZZZZ= -86.4767 XXXY= 0.0117 XXXZ= 13.2360 YYYX= 0.0049 YYYZ= -0.0030 ZZZX= 2.6605 ZZZY= -0.0005 XXYY= -111.3802 XXZZ= -73.4348 YYZZ= -68.8390 XXYZ= -0.0006 YYXZ= 4.0242 ZZXY= -0.0004 N-N= 2.317967121021D+02 E-N=-1.001934466086D+03 KE= 2.312279526799D+02 1|1|UNPC-CHWS-273|FTS|RHF|3-21G|C6H10|AJG110|04-Mar-2013|0||# opt=(ts, modredundant) hf/3-21g||freeze_coordinate_method_part_2_newest||0,1|C, -0.9822685898,-1.2055387919,-0.2349105073|H,-0.8525005296,-1.275626031 8,-1.2989813265|H,-1.2980757703,-2.1254036165,0.2253756893|C,-1.405688 8307,0.0003506318,0.3102870302|H,-1.774136529,-0.0006764923,1.32108262 16|C,-0.9810310639,1.2069225931,-0.2323421251|H,-1.2952651679,2.125768 4706,0.2310890718|H,-0.8519626097,1.2800032475,-1.2962373195|C,0.98072 48283,-1.2068992123,0.23505086|H,0.8510545132,-1.2767660532,1.29914739 56|H,1.2951045405,-2.1272132186,-0.225311065|C,1.4056325898,-0.0016100 016,-0.3102883249|H,1.7734808953,-0.0031464017,-1.3213055272|C,0.98279 65009,1.2055697808,0.2323907123|H,1.2979733063,2.123955114,-0.23131185 09|H,0.8541956367,1.2788976919,1.2963138656||Version=EM64W-G09RevC.01| State=1-A|HF=-231.6193201|RMSD=5.735e-009|RMSF=1.084e-004|Dipole=-0.00 00863,-0.0008614,0.0000009|Quadrupole=-4.0850561,2.4688665,1.6161896,0 .0042932,-1.3755977,0.0007547|PG=C01 [X(C6H10)]||@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 16:20:32 2013.