Entering Link 1 = C:\G09W\l1.exe PID= 4816. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 14-Dec-2010 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\dm108\mod3\tschairfrozenprt2.chk -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07107 1.20702 0.25342 H -0.89628 1.27308 1.30993 H -1.36137 2.12841 -0.2166 C -1.43985 -0.00099 -0.30579 H -1.80255 -0.00174 -1.31889 C -1.0695 -1.20798 0.25433 H -1.35739 -2.13024 -0.21531 H -0.89342 -1.2731 1.31064 C 1.06973 1.20812 -0.25351 H 0.89475 1.27422 -1.30998 H 1.35803 2.12995 0.2168 C 1.43979 0.0006 0.30584 H 1.80214 0.00042 1.31907 C 1.07093 -1.20683 -0.2543 H 1.3605 -2.12873 0.21512 H 0.89543 -1.27188 -1.31073 The following ModRedundant input section has been read: B 6 14 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.3813 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.5126 estimate D2E/DX2 ! ! R6 R(1,11) 2.5988 estimate D2E/DX2 ! ! R7 R(1,12) 2.7861 estimate D2E/DX2 ! ! R8 R(2,9) 2.5127 estimate D2E/DX2 ! ! R9 R(2,12) 2.8433 estimate D2E/DX2 ! ! R10 R(3,9) 2.5997 estimate D2E/DX2 ! ! R11 R(4,5) 1.0761 estimate D2E/DX2 ! ! R12 R(4,6) 1.3812 estimate D2E/DX2 ! ! R13 R(4,9) 2.7862 estimate D2E/DX2 ! ! R14 R(4,10) 2.8434 estimate D2E/DX2 ! ! R15 R(4,14) 2.7858 estimate D2E/DX2 ! ! R16 R(4,16) 2.8423 estimate D2E/DX2 ! ! R17 R(6,7) 1.0742 estimate D2E/DX2 ! ! R18 R(6,8) 1.0729 estimate D2E/DX2 ! ! R19 R(6,12) 2.7857 estimate D2E/DX2 ! ! R20 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5989 estimate D2E/DX2 ! ! R22 R(6,16) 2.5129 estimate D2E/DX2 ! ! R23 R(7,14) 2.5983 estimate D2E/DX2 ! ! R24 R(8,12) 2.8418 estimate D2E/DX2 ! ! R25 R(8,14) 2.5124 estimate D2E/DX2 ! ! R26 R(9,10) 1.0729 estimate D2E/DX2 ! ! R27 R(9,11) 1.0743 estimate D2E/DX2 ! ! R28 R(9,12) 1.3813 estimate D2E/DX2 ! ! R29 R(12,13) 1.0761 estimate D2E/DX2 ! ! R30 R(12,14) 1.3812 estimate D2E/DX2 ! ! R31 R(14,15) 1.0743 estimate D2E/DX2 ! ! R32 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9631 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7356 estimate D2E/DX2 ! ! A3 A(2,1,10) 118.9214 estimate D2E/DX2 ! ! A4 A(2,1,11) 80.7778 estimate D2E/DX2 ! ! A5 A(3,1,4) 120.052 estimate D2E/DX2 ! ! A6 A(3,1,10) 85.1959 estimate D2E/DX2 ! ! A7 A(3,1,11) 86.665 estimate D2E/DX2 ! ! A8 A(3,1,12) 128.5447 estimate D2E/DX2 ! ! A9 A(4,1,11) 123.6715 estimate D2E/DX2 ! ! A10 A(4,1,12) 82.5037 estimate D2E/DX2 ! ! A11 A(10,1,11) 41.4472 estimate D2E/DX2 ! ! A12 A(10,1,12) 47.0163 estimate D2E/DX2 ! ! A13 A(11,1,12) 46.5036 estimate D2E/DX2 ! ! A14 A(1,4,5) 118.1483 estimate D2E/DX2 ! ! A15 A(1,4,6) 121.9025 estimate D2E/DX2 ! ! A16 A(1,4,14) 97.4951 estimate D2E/DX2 ! ! A17 A(1,4,16) 108.35 estimate D2E/DX2 ! ! A18 A(5,4,6) 118.1356 estimate D2E/DX2 ! ! A19 A(5,4,9) 108.7577 estimate D2E/DX2 ! ! A20 A(5,4,10) 86.8218 estimate D2E/DX2 ! ! A21 A(5,4,14) 108.7159 estimate D2E/DX2 ! ! A22 A(5,4,16) 86.7748 estimate D2E/DX2 ! ! A23 A(6,4,9) 97.4759 estimate D2E/DX2 ! ! A24 A(6,4,10) 108.3596 estimate D2E/DX2 ! ! A25 A(9,4,14) 51.3685 estimate D2E/DX2 ! ! A26 A(9,4,16) 57.3585 estimate D2E/DX2 ! ! A27 A(10,4,14) 57.3608 estimate D2E/DX2 ! ! A28 A(10,4,16) 53.2064 estimate D2E/DX2 ! ! A29 A(4,6,7) 120.072 estimate D2E/DX2 ! ! A30 A(4,6,8) 119.7572 estimate D2E/DX2 ! ! A31 A(4,6,12) 82.5244 estimate D2E/DX2 ! ! A32 A(4,6,15) 123.655 estimate D2E/DX2 ! ! A33 A(7,6,8) 114.9802 estimate D2E/DX2 ! ! A34 A(7,6,12) 128.4597 estimate D2E/DX2 ! ! A35 A(7,6,15) 86.5499 estimate D2E/DX2 ! ! A36 A(7,6,16) 85.1493 estimate D2E/DX2 ! ! A37 A(8,6,15) 80.7865 estimate D2E/DX2 ! ! A38 A(8,6,16) 118.9028 estimate D2E/DX2 ! ! A39 A(12,6,15) 46.507 estimate D2E/DX2 ! ! A40 A(12,6,16) 47.0135 estimate D2E/DX2 ! ! A41 A(15,6,16) 41.4491 estimate D2E/DX2 ! ! A42 A(2,9,3) 41.4391 estimate D2E/DX2 ! ! A43 A(2,9,4) 47.0109 estimate D2E/DX2 ! ! A44 A(2,9,10) 118.9133 estimate D2E/DX2 ! ! A45 A(2,9,11) 85.1467 estimate D2E/DX2 ! ! A46 A(3,9,4) 46.4949 estimate D2E/DX2 ! ! A47 A(3,9,10) 80.7734 estimate D2E/DX2 ! ! A48 A(3,9,11) 86.6167 estimate D2E/DX2 ! ! A49 A(3,9,12) 123.6591 estimate D2E/DX2 ! ! A50 A(4,9,11) 128.4862 estimate D2E/DX2 ! ! A51 A(4,9,12) 82.5036 estimate D2E/DX2 ! ! A52 A(10,9,11) 114.9599 estimate D2E/DX2 ! ! A53 A(10,9,12) 119.7561 estimate D2E/DX2 ! ! A54 A(11,9,12) 120.0637 estimate D2E/DX2 ! ! A55 A(1,12,6) 51.3711 estimate D2E/DX2 ! ! A56 A(1,12,8) 57.372 estimate D2E/DX2 ! ! A57 A(1,12,13) 108.7385 estimate D2E/DX2 ! ! A58 A(1,12,14) 97.4831 estimate D2E/DX2 ! ! A59 A(2,12,6) 57.358 estimate D2E/DX2 ! ! A60 A(2,12,8) 53.2137 estimate D2E/DX2 ! ! A61 A(2,12,13) 86.8023 estimate D2E/DX2 ! ! A62 A(2,12,14) 108.3627 estimate D2E/DX2 ! ! A63 A(6,12,9) 97.4961 estimate D2E/DX2 ! ! A64 A(6,12,13) 108.7036 estimate D2E/DX2 ! ! A65 A(8,12,9) 108.3633 estimate D2E/DX2 ! ! A66 A(8,12,13) 86.7593 estimate D2E/DX2 ! ! A67 A(9,12,13) 118.1422 estimate D2E/DX2 ! ! A68 A(9,12,14) 121.9007 estimate D2E/DX2 ! ! A69 A(13,12,14) 118.1414 estimate D2E/DX2 ! ! A70 A(4,14,7) 46.5107 estimate D2E/DX2 ! ! A71 A(4,14,8) 47.0197 estimate D2E/DX2 ! ! A72 A(4,14,12) 82.5181 estimate D2E/DX2 ! ! A73 A(4,14,15) 128.4959 estimate D2E/DX2 ! ! A74 A(7,14,8) 41.4573 estimate D2E/DX2 ! ! A75 A(7,14,12) 123.6545 estimate D2E/DX2 ! ! A76 A(7,14,15) 86.582 estimate D2E/DX2 ! ! A77 A(7,14,16) 80.8132 estimate D2E/DX2 ! ! A78 A(8,14,15) 85.1778 estimate D2E/DX2 ! ! A79 A(8,14,16) 118.9364 estimate D2E/DX2 ! ! A80 A(12,14,15) 120.0658 estimate D2E/DX2 ! ! A81 A(12,14,16) 119.7365 estimate D2E/DX2 ! ! A82 A(15,14,16) 114.9815 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 167.7028 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -27.925 estimate D2E/DX2 ! ! D3 D(2,1,4,14) -76.3563 estimate D2E/DX2 ! ! D4 D(2,1,4,16) -95.9682 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 14.5771 estimate D2E/DX2 ! ! D6 D(3,1,4,6) 178.9493 estimate D2E/DX2 ! ! D7 D(3,1,4,14) 130.518 estimate D2E/DX2 ! ! D8 D(3,1,4,16) 110.9061 estimate D2E/DX2 ! ! D9 D(11,1,4,5) -93.1619 estimate D2E/DX2 ! ! D10 D(11,1,4,6) 71.2104 estimate D2E/DX2 ! ! D11 D(11,1,4,14) 22.7791 estimate D2E/DX2 ! ! D12 D(11,1,4,16) 3.1671 estimate D2E/DX2 ! ! D13 D(12,1,4,5) -115.9626 estimate D2E/DX2 ! ! D14 D(12,1,4,6) 48.4097 estimate D2E/DX2 ! ! D15 D(12,1,4,14) -0.0217 estimate D2E/DX2 ! ! D16 D(12,1,4,16) -19.6336 estimate D2E/DX2 ! ! D17 D(3,1,12,6) -146.5152 estimate D2E/DX2 ! ! D18 D(3,1,12,8) -172.6019 estimate D2E/DX2 ! ! D19 D(3,1,12,13) 114.1401 estimate D2E/DX2 ! ! D20 D(3,1,12,14) -122.7063 estimate D2E/DX2 ! ! D21 D(4,1,12,6) -23.7652 estimate D2E/DX2 ! ! D22 D(4,1,12,8) -49.8519 estimate D2E/DX2 ! ! D23 D(4,1,12,13) -123.1099 estimate D2E/DX2 ! ! D24 D(4,1,12,14) 0.0437 estimate D2E/DX2 ! ! D25 D(10,1,12,6) -119.2496 estimate D2E/DX2 ! ! D26 D(10,1,12,8) -145.3363 estimate D2E/DX2 ! ! D27 D(10,1,12,13) 141.4057 estimate D2E/DX2 ! ! D28 D(10,1,12,14) -95.4407 estimate D2E/DX2 ! ! D29 D(11,1,12,6) -177.3682 estimate D2E/DX2 ! ! D30 D(11,1,12,8) 156.545 estimate D2E/DX2 ! ! D31 D(11,1,12,13) 83.287 estimate D2E/DX2 ! ! D32 D(11,1,12,14) -153.5594 estimate D2E/DX2 ! ! D33 D(1,2,9,12) -115.7179 estimate D2E/DX2 ! ! D34 D(1,4,6,7) -178.8756 estimate D2E/DX2 ! ! D35 D(1,4,6,8) 27.8526 estimate D2E/DX2 ! ! D36 D(1,4,6,12) -48.4179 estimate D2E/DX2 ! ! D37 D(1,4,6,15) -71.3 estimate D2E/DX2 ! ! D38 D(5,4,6,7) -14.5015 estimate D2E/DX2 ! ! D39 D(5,4,6,8) -167.7732 estimate D2E/DX2 ! ! D40 D(5,4,6,12) 115.9562 estimate D2E/DX2 ! ! D41 D(5,4,6,15) 93.0741 estimate D2E/DX2 ! ! D42 D(9,4,6,7) -130.4749 estimate D2E/DX2 ! ! D43 D(9,4,6,8) 76.2533 estimate D2E/DX2 ! ! D44 D(9,4,6,12) -0.0172 estimate D2E/DX2 ! ! D45 D(9,4,6,15) -22.8993 estimate D2E/DX2 ! ! D46 D(10,4,6,7) -110.8875 estimate D2E/DX2 ! ! D47 D(10,4,6,8) 95.8408 estimate D2E/DX2 ! ! D48 D(10,4,6,12) 19.5702 estimate D2E/DX2 ! ! D49 D(10,4,6,15) -3.3119 estimate D2E/DX2 ! ! D50 D(5,4,9,2) 141.4076 estimate D2E/DX2 ! ! D51 D(5,4,9,3) 83.2936 estimate D2E/DX2 ! ! D52 D(5,4,9,11) 114.1393 estimate D2E/DX2 ! ! D53 D(5,4,9,12) -123.1161 estimate D2E/DX2 ! ! D54 D(6,4,9,2) -95.4415 estimate D2E/DX2 ! ! D55 D(6,4,9,3) -153.5556 estimate D2E/DX2 ! ! D56 D(6,4,9,11) -122.7098 estimate D2E/DX2 ! ! D57 D(6,4,9,12) 0.0348 estimate D2E/DX2 ! ! D58 D(14,4,9,2) -119.2466 estimate D2E/DX2 ! ! D59 D(14,4,9,3) -177.3607 estimate D2E/DX2 ! ! D60 D(14,4,9,11) -146.5149 estimate D2E/DX2 ! ! D61 D(14,4,9,12) -23.7703 estimate D2E/DX2 ! ! D62 D(16,4,9,2) -145.3363 estimate D2E/DX2 ! ! D63 D(16,4,9,3) 156.5497 estimate D2E/DX2 ! ! D64 D(16,4,9,11) -172.6046 estimate D2E/DX2 ! ! D65 D(16,4,9,12) -49.86 estimate D2E/DX2 ! ! D66 D(9,4,10,1) -54.2071 estimate D2E/DX2 ! ! D67 D(1,4,14,7) 153.5524 estimate D2E/DX2 ! ! D68 D(1,4,14,8) 95.4243 estimate D2E/DX2 ! ! D69 D(1,4,14,12) 0.0437 estimate D2E/DX2 ! ! D70 D(1,4,14,15) 122.807 estimate D2E/DX2 ! ! D71 D(5,4,14,7) -83.2889 estimate D2E/DX2 ! ! D72 D(5,4,14,8) -141.417 estimate D2E/DX2 ! ! D73 D(5,4,14,12) 123.2024 estimate D2E/DX2 ! ! D74 D(5,4,14,15) -114.0344 estimate D2E/DX2 ! ! D75 D(9,4,14,7) 177.2796 estimate D2E/DX2 ! ! D76 D(9,4,14,8) 119.1515 estimate D2E/DX2 ! ! D77 D(9,4,14,12) 23.7709 estimate D2E/DX2 ! ! D78 D(9,4,14,15) 146.5342 estimate D2E/DX2 ! ! D79 D(10,4,14,7) -156.64 estimate D2E/DX2 ! ! D80 D(10,4,14,8) 145.2319 estimate D2E/DX2 ! ! D81 D(10,4,14,12) 49.8513 estimate D2E/DX2 ! ! D82 D(10,4,14,15) 172.6146 estimate D2E/DX2 ! ! D83 D(4,6,12,1) 23.7659 estimate D2E/DX2 ! ! D84 D(4,6,12,2) 49.8489 estimate D2E/DX2 ! ! D85 D(4,6,12,9) 0.0348 estimate D2E/DX2 ! ! D86 D(4,6,12,13) 123.1824 estimate D2E/DX2 ! ! D87 D(7,6,12,1) 146.5301 estimate D2E/DX2 ! ! D88 D(7,6,12,2) 172.613 estimate D2E/DX2 ! ! D89 D(7,6,12,9) 122.7989 estimate D2E/DX2 ! ! D90 D(7,6,12,13) -114.0534 estimate D2E/DX2 ! ! D91 D(15,6,12,1) 177.269 estimate D2E/DX2 ! ! D92 D(15,6,12,2) -156.648 estimate D2E/DX2 ! ! D93 D(15,6,12,9) 153.5379 estimate D2E/DX2 ! ! D94 D(15,6,12,13) -83.3145 estimate D2E/DX2 ! ! D95 D(16,6,12,1) 119.1478 estimate D2E/DX2 ! ! D96 D(16,6,12,2) 145.2307 estimate D2E/DX2 ! ! D97 D(16,6,12,9) 95.4166 estimate D2E/DX2 ! ! D98 D(16,6,12,13) -141.4357 estimate D2E/DX2 ! ! D99 D(14,6,16,4) -115.8035 estimate D2E/DX2 ! ! D100 D(6,8,12,14) -54.1414 estimate D2E/DX2 ! ! D101 D(3,9,12,6) 22.7873 estimate D2E/DX2 ! ! D102 D(3,9,12,8) 3.1787 estimate D2E/DX2 ! ! D103 D(3,9,12,13) -93.137 estimate D2E/DX2 ! ! D104 D(3,9,12,14) 71.2273 estimate D2E/DX2 ! ! D105 D(4,9,12,6) -0.0172 estimate D2E/DX2 ! ! D106 D(4,9,12,8) -19.6258 estimate D2E/DX2 ! ! D107 D(4,9,12,13) -115.9415 estimate D2E/DX2 ! ! D108 D(4,9,12,14) 48.4227 estimate D2E/DX2 ! ! D109 D(10,9,12,6) -76.3492 estimate D2E/DX2 ! ! D110 D(10,9,12,8) -95.9578 estimate D2E/DX2 ! ! D111 D(10,9,12,13) 167.7265 estimate D2E/DX2 ! ! D112 D(10,9,12,14) -27.9093 estimate D2E/DX2 ! ! D113 D(11,9,12,6) 130.4561 estimate D2E/DX2 ! ! D114 D(11,9,12,8) 110.8475 estimate D2E/DX2 ! ! D115 D(11,9,12,13) 14.5318 estimate D2E/DX2 ! ! D116 D(11,9,12,14) 178.896 estimate D2E/DX2 ! ! D117 D(1,12,14,4) -0.0217 estimate D2E/DX2 ! ! D118 D(1,12,14,7) -22.9003 estimate D2E/DX2 ! ! D119 D(1,12,14,15) -130.5167 estimate D2E/DX2 ! ! D120 D(1,12,14,16) 76.273 estimate D2E/DX2 ! ! D121 D(2,12,14,4) 19.5692 estimate D2E/DX2 ! ! D122 D(2,12,14,7) -3.3095 estimate D2E/DX2 ! ! D123 D(2,12,14,15) -110.9258 estimate D2E/DX2 ! ! D124 D(2,12,14,16) 95.8639 estimate D2E/DX2 ! ! D125 D(9,12,14,4) -48.4285 estimate D2E/DX2 ! ! D126 D(9,12,14,7) -71.3071 estimate D2E/DX2 ! ! D127 D(9,12,14,15) -178.9235 estimate D2E/DX2 ! ! D128 D(9,12,14,16) 27.8662 estimate D2E/DX2 ! ! D129 D(13,12,14,4) 115.9359 estimate D2E/DX2 ! ! D130 D(13,12,14,7) 93.0572 estimate D2E/DX2 ! ! D131 D(13,12,14,15) -14.5592 estimate D2E/DX2 ! ! D132 D(13,12,14,16) -167.7694 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 -1.071066 1.207016 0.253423 2 1 0 -0.896279 1.273077 1.309930 3 1 0 -1.361373 2.128408 -0.216598 4 6 0 -1.439849 -0.000989 -0.305787 5 1 0 -1.802546 -0.001745 -1.318893 6 6 0 -1.069505 -1.207975 0.254326 7 1 0 -1.357395 -2.130236 -0.215314 8 1 0 -0.893417 -1.273102 1.310639 9 6 0 1.069727 1.208118 -0.253511 10 1 0 0.894750 1.274223 -1.309977 11 1 0 1.358029 2.129949 0.216801 12 6 0 1.439787 0.000599 0.305842 13 1 0 1.802141 0.000425 1.319074 14 6 0 1.070933 -1.206835 -0.254301 15 1 0 1.360500 -2.128727 0.215117 16 1 0 0.895429 -1.271878 -1.310728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072903 0.000000 3 H 1.074319 1.810577 0.000000 4 C 1.381301 2.128204 2.132709 0.000000 5 H 2.113846 3.058954 2.438697 1.076073 0.000000 6 C 2.414992 2.701837 3.382072 1.381194 2.113612 7 H 3.382152 3.757863 4.258647 2.132763 2.438549 8 H 2.701897 2.546180 3.757886 2.128308 3.058971 9 C 2.199995 2.512716 2.599719 2.786152 3.293745 10 H 2.512603 3.173594 2.648622 2.843399 2.983887 11 H 2.598779 2.647841 2.753722 3.555575 4.109952 12 C 2.786140 2.843342 3.556264 2.943875 3.626636 13 H 3.293447 2.983487 4.110282 3.626386 4.466838 14 C 3.266898 3.530822 4.128121 2.785811 3.292792 15 H 4.128095 4.226575 5.071308 3.555358 4.108783 16 H 3.529672 4.068766 4.225189 2.842286 2.982008 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.072868 1.810660 0.000000 9 C 3.266759 4.127588 3.529440 0.000000 10 H 3.530814 4.226203 4.068665 1.072897 0.000000 11 H 4.127477 5.070446 4.224482 1.074283 1.810509 12 C 2.785651 3.554756 2.841791 1.381275 2.128392 13 H 3.292456 4.108130 2.981270 2.113759 3.059057 14 C 2.200041 2.598263 2.512390 2.414953 2.702062 15 H 2.598893 2.751768 2.648095 3.382114 3.758045 16 H 2.512855 2.648004 3.173569 2.701567 2.546101 11 12 13 14 15 11 H 0.000000 12 C 2.132778 0.000000 13 H 2.438671 1.076076 0.000000 14 C 3.382083 1.381199 2.113681 0.000000 15 H 4.258677 2.132732 2.438658 1.074285 0.000000 16 H 3.757628 2.128103 3.058878 1.072879 1.810714 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 -1.071066 1.207016 0.253423 2 1 0 -0.896279 1.273077 1.309930 3 1 0 -1.361373 2.128408 -0.216598 4 6 0 -1.439849 -0.000989 -0.305787 5 1 0 -1.802546 -0.001745 -1.318893 6 6 0 -1.069505 -1.207975 0.254326 7 1 0 -1.357395 -2.130236 -0.215314 8 1 0 -0.893417 -1.273102 1.310639 9 6 0 1.069727 1.208118 -0.253511 10 1 0 0.894750 1.274223 -1.309977 11 1 0 1.358029 2.129949 0.216801 12 6 0 1.439787 0.000599 0.305842 13 1 0 1.802141 0.000425 1.319074 14 6 0 1.070933 -1.206835 -0.254301 15 1 0 1.360500 -2.128727 0.215117 16 1 0 0.895429 -1.271878 -1.310728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5637637 3.6642629 2.3313286 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7473995115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615182252 A.U. after 11 cycles Convg = 0.4448D-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 -- -11.17049 -11.16983 -11.16959 -11.16934 -11.15289 Alpha occ. eigenvalues -- -11.15288 -1.08968 -1.03952 -0.93997 -0.87938 Alpha occ. eigenvalues -- -0.75806 -0.74734 -0.65318 -0.63692 -0.60329 Alpha occ. eigenvalues -- -0.57875 -0.52952 -0.51233 -0.50424 -0.49612 Alpha occ. eigenvalues -- -0.48002 -0.30274 -0.30058 Alpha virt. eigenvalues -- 0.15813 0.16893 0.28195 0.28822 0.31332 Alpha virt. eigenvalues -- 0.31948 0.32707 0.32968 0.37704 0.38162 Alpha virt. eigenvalues -- 0.38738 0.38773 0.41732 0.53949 0.53998 Alpha virt. eigenvalues -- 0.58258 0.58618 0.87559 0.88089 0.88544 Alpha virt. eigenvalues -- 0.93197 0.98200 0.99663 1.06235 1.07165 Alpha virt. eigenvalues -- 1.07231 1.08352 1.11651 1.13232 1.18315 Alpha virt. eigenvalues -- 1.24323 1.30013 1.30317 1.31647 1.33886 Alpha virt. eigenvalues -- 1.34734 1.38108 1.40396 1.41074 1.43316 Alpha virt. eigenvalues -- 1.46197 1.51185 1.60749 1.64763 1.65621 Alpha virt. eigenvalues -- 1.75729 1.86350 1.97323 2.23446 2.26089 Alpha virt. eigenvalues -- 2.66328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304138 0.397158 0.389723 0.441219 -0.040787 -0.106320 2 H 0.397158 0.469840 -0.023660 -0.051745 0.002193 0.000570 3 H 0.389723 -0.023660 0.470978 -0.046069 -0.002136 0.003070 4 C 0.441219 -0.051745 -0.046069 5.273141 0.405845 0.441414 5 H -0.040787 0.002193 -0.002136 0.405845 0.464016 -0.040825 6 C -0.106320 0.000570 0.003070 0.441414 -0.040825 5.304325 7 H 0.003067 -0.000016 -0.000058 -0.046056 -0.002130 0.389724 8 H 0.000575 0.001821 -0.000016 -0.051712 0.002192 0.397169 9 C 0.096436 -0.011865 -0.006520 -0.036346 0.000131 -0.016813 10 H -0.011859 0.000524 -0.000244 -0.003751 0.000266 0.000323 11 H -0.006534 -0.000246 -0.000046 0.000508 -0.000007 0.000123 12 C -0.036348 -0.003751 0.000507 -0.038490 0.000028 -0.036390 13 H 0.000131 0.000267 -0.000007 0.000028 0.000003 0.000127 14 C -0.016800 0.000323 0.000122 -0.036365 0.000127 0.096173 15 H 0.000122 -0.000005 0.000000 0.000508 -0.000007 -0.006534 16 H 0.000324 0.000002 -0.000005 -0.003757 0.000268 -0.011855 7 8 9 10 11 12 1 C 0.003067 0.000575 0.096436 -0.011859 -0.006534 -0.036348 2 H -0.000016 0.001821 -0.011865 0.000524 -0.000246 -0.003751 3 H -0.000058 -0.000016 -0.006520 -0.000244 -0.000046 0.000507 4 C -0.046056 -0.051712 -0.036346 -0.003751 0.000508 -0.038490 5 H -0.002130 0.002192 0.000131 0.000266 -0.000007 0.000028 6 C 0.389724 0.397169 -0.016813 0.000323 0.000123 -0.036390 7 H 0.470840 -0.023634 0.000122 -0.000005 0.000000 0.000509 8 H -0.023634 0.469722 0.000324 0.000002 -0.000005 -0.003765 9 C 0.000122 0.000324 5.304094 0.397154 0.389719 0.441285 10 H -0.000005 0.000002 0.397154 0.469786 -0.023660 -0.051707 11 H 0.000000 -0.000005 0.389719 -0.023660 0.470940 -0.046062 12 C 0.000509 -0.003765 0.441285 -0.051707 -0.046062 5.273168 13 H -0.000007 0.000269 -0.040798 0.002192 -0.002134 0.405845 14 C -0.006537 -0.011867 -0.106335 0.000570 0.003070 0.441357 15 H -0.000047 -0.000245 0.003068 -0.000016 -0.000058 -0.046059 16 H -0.000245 0.000525 0.000573 0.001822 -0.000016 -0.051748 13 14 15 16 1 C 0.000131 -0.016800 0.000122 0.000324 2 H 0.000267 0.000323 -0.000005 0.000002 3 H -0.000007 0.000122 0.000000 -0.000005 4 C 0.000028 -0.036365 0.000508 -0.003757 5 H 0.000003 0.000127 -0.000007 0.000268 6 C 0.000127 0.096173 -0.006534 -0.011855 7 H -0.000007 -0.006537 -0.000047 -0.000245 8 H 0.000269 -0.011867 -0.000245 0.000525 9 C -0.040798 -0.106335 0.003068 0.000573 10 H 0.002192 0.000570 -0.000016 0.001822 11 H -0.002134 0.003070 -0.000058 -0.000016 12 C 0.405845 0.441357 -0.046059 -0.051748 13 H 0.464023 -0.040816 -0.002131 0.002194 14 C -0.040816 5.304355 0.389725 0.397167 15 H -0.002131 0.389725 0.470871 -0.023633 16 H 0.002194 0.397167 -0.023633 0.469761 Mulliken atomic charges: 1 1 C -0.414246 2 H 0.218589 3 H 0.214361 4 C -0.248373 5 H 0.210821 6 C -0.414282 7 H 0.214472 8 H 0.218643 9 C -0.414230 10 H 0.218603 11 H 0.214408 12 C -0.248378 13 H 0.210816 14 C -0.414271 15 H 0.214441 16 H 0.218623 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018704 4 C -0.037551 6 C 0.018833 9 C 0.018782 12 C -0.037562 14 C 0.018794 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.4733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0014 Z= 0.0000 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9674 YY= -35.6268 ZZ= -36.6082 XY= -0.0076 XZ= 1.9023 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2332 YY= 3.1073 ZZ= 2.1259 XY= -0.0076 XZ= 1.9023 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0036 YYY= -0.0102 ZZZ= 0.0001 XYY= -0.0001 XXY= 0.0052 XXZ= -0.0028 XZZ= 0.0011 YZZ= 0.0009 YYZ= 0.0002 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.7530 YYYY= -307.5075 ZZZZ= -87.1489 XXXY= -0.0583 XXXZ= 13.5406 YYYX= -0.0233 YYYZ= 0.0094 ZZZX= 2.6099 ZZZY= 0.0012 XXYY= -116.2773 XXZZ= -78.7472 YYZZ= -68.7778 XXYZ= 0.0044 YYXZ= 4.1056 ZZXY= -0.0014 N-N= 2.277473995115D+02 E-N=-9.937687024176D+02 KE= 2.311168405296D+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 0.010893816 0.000166120 -0.002617448 2 1 0.000000991 -0.000005994 0.000011385 3 1 0.000164576 -0.000037009 -0.000093184 4 6 -0.000108453 -0.000033980 0.000120816 5 1 -0.000019986 0.000014975 0.000103432 6 6 0.010975275 -0.000154275 -0.002692448 7 1 0.000056350 0.000013184 -0.000077771 8 1 -0.000047913 0.000007151 0.000030908 9 6 -0.011005120 0.000217310 0.002642573 10 1 0.000025062 -0.000033684 -0.000017145 11 1 -0.000092296 -0.000031647 0.000092236 12 6 0.000110620 -0.000002021 -0.000114073 13 1 0.000027132 0.000003992 -0.000107990 14 6 -0.010875222 -0.000132281 0.002661853 15 1 -0.000116716 0.000025667 0.000079902 16 1 0.000011884 -0.000017508 -0.000023047 ------------------------------------------------------------------- Cartesian Forces: Max 0.011005120 RMS 0.003249898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002327901 RMS 0.000462158 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006928 RMS(Int)= 0.00028420 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070794 1.207062 0.253396 2 1 0 -0.896152 1.273145 1.310005 3 1 0 -1.361253 2.128544 -0.216667 4 6 0 -1.439784 -0.001026 -0.305815 5 1 0 -1.802486 -0.001777 -1.318919 6 6 0 -1.069503 -1.208037 0.254329 7 1 0 -1.357413 -2.130296 -0.215302 8 1 0 -0.893427 -1.273159 1.310658 9 6 0 1.069453 1.208155 -0.253487 10 1 0 0.894617 1.274307 -1.310053 11 1 0 1.357910 2.130079 0.216868 12 6 0 1.439723 0.000560 0.305870 13 1 0 1.802083 0.000392 1.319100 14 6 0 1.070932 -1.206899 -0.254303 15 1 0 1.360519 -2.128787 0.215107 16 1 0 0.895440 -1.271935 -1.310744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072982 0.000000 3 H 1.074456 1.810733 0.000000 4 C 1.381430 2.128362 2.132882 0.000000 5 H 2.113963 3.059103 2.438835 1.076073 0.000000 6 C 2.415099 2.701993 3.382267 1.381211 2.113631 7 H 3.382275 3.758022 4.258842 2.132783 2.438576 8 H 2.701991 2.546306 3.758080 2.128336 3.058999 9 C 2.199452 2.512437 2.599385 2.785881 3.293496 10 H 2.512316 3.173573 2.648426 2.843307 2.983761 11 H 2.598442 2.647656 2.753507 3.555545 4.109934 12 C 2.785874 2.843251 3.556238 2.943760 3.626550 13 H 3.293204 2.983363 4.110268 3.626300 4.466773 14 C 3.266796 3.530878 4.128210 2.785764 3.292759 15 H 4.128030 4.226643 5.071424 3.555337 4.108772 16 H 3.529593 4.068853 4.225271 2.842245 2.981974 6 7 8 9 10 6 C 0.000000 7 H 1.074247 0.000000 8 H 1.072881 1.810668 0.000000 9 C 3.266649 4.127517 3.529358 0.000000 10 H 3.530877 4.226279 4.068760 1.072975 0.000000 11 H 4.127561 5.070556 4.224562 1.074423 1.810656 12 C 2.785602 3.554735 2.841751 1.381400 2.128563 13 H 3.292422 4.108118 2.981237 2.113876 3.059216 14 C 2.200039 2.598277 2.512409 2.415055 2.702236 15 H 2.598908 2.751800 2.648132 3.382231 3.758221 16 H 2.512874 2.648041 3.173609 2.701651 2.546241 11 12 13 14 15 11 H 0.000000 12 C 2.132948 0.000000 13 H 2.438806 1.076076 0.000000 14 C 3.382274 1.381216 2.113700 0.000000 15 H 4.258868 2.132752 2.438685 1.074283 0.000000 16 H 3.757815 2.128128 3.058905 1.072891 1.810723 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 -1.070806 1.207064 0.253396 2 1 0 -0.896165 1.273149 1.310006 3 1 0 -1.361274 2.128544 -0.216667 4 6 0 -1.439784 -0.001028 -0.305815 5 1 0 -1.802486 -0.001782 -1.318919 6 6 0 -1.069491 -1.208035 0.254329 7 1 0 -1.357392 -2.130296 -0.215301 8 1 0 -0.893414 -1.273155 1.310658 9 6 0 1.069441 1.208179 -0.253487 10 1 0 0.894604 1.274328 -1.310053 11 1 0 1.357889 2.130105 0.216868 12 6 0 1.439723 0.000587 0.305870 13 1 0 1.802082 0.000422 1.319101 14 6 0 1.070944 -1.206875 -0.254303 15 1 0 1.360539 -2.128761 0.215107 16 1 0 0.895452 -1.271913 -1.310744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5633811 3.6647719 2.3314538 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7465724552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615193863 A.U. after 8 cycles Convg = 0.4275D-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 0.010913184 0.000207214 -0.002638822 2 1 -0.000018223 -0.000010592 -0.000044311 3 1 0.000189614 -0.000122676 -0.000046686 4 6 -0.000089504 -0.000064808 0.000173549 5 1 -0.000018244 0.000018319 0.000105156 6 6 0.010893968 -0.000079317 -0.002700292 7 1 0.000059685 0.000013175 -0.000081920 8 1 -0.000039694 0.000008352 0.000018100 9 6 -0.011024435 0.000266949 0.002665961 10 1 0.000044765 -0.000041217 0.000037892 11 1 -0.000117544 -0.000118853 0.000045656 12 6 0.000091659 -0.000035652 -0.000167670 13 1 0.000025410 0.000007853 -0.000109919 14 6 -0.010794105 -0.000057288 0.002669949 15 1 -0.000120065 0.000025297 0.000084016 16 1 0.000003528 -0.000016757 -0.000010658 ------------------------------------------------------------------- Cartesian Forces: Max 0.011024435 RMS 0.003242530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002316411 RMS 0.000458865 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006925 RMS(Int)= 0.00028421 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071065 1.207080 0.253425 2 1 0 -0.896289 1.273134 1.309946 3 1 0 -1.361391 2.128469 -0.216588 4 6 0 -1.439785 -0.000950 -0.305815 5 1 0 -1.802487 -0.001712 -1.318919 6 6 0 -1.069232 -1.208013 0.254302 7 1 0 -1.357276 -2.130366 -0.215381 8 1 0 -0.893284 -1.273185 1.310715 9 6 0 1.069725 1.208180 -0.253514 10 1 0 0.894760 1.274280 -1.309996 11 1 0 1.358047 2.130008 0.216788 12 6 0 1.439722 0.000637 0.305870 13 1 0 1.802081 0.000457 1.319101 14 6 0 1.070661 -1.206880 -0.254274 15 1 0 1.360380 -2.128863 0.215187 16 1 0 0.895303 -1.271946 -1.310803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072915 0.000000 3 H 1.074317 1.810587 0.000000 4 C 1.381318 2.128230 2.132728 0.000000 5 H 2.113864 3.058980 2.438723 1.076073 0.000000 6 C 2.415094 2.701922 3.382189 1.381319 2.113729 7 H 3.382343 3.758051 4.258837 2.132933 2.438684 8 H 2.702070 2.546320 3.758062 2.128478 3.059129 9 C 2.199993 2.512735 2.599734 2.786103 3.293710 10 H 2.512621 3.173634 2.648659 2.843359 2.983853 11 H 2.598793 2.647878 2.753754 3.555554 4.109940 12 C 2.786092 2.843302 3.556243 2.943760 3.626550 13 H 3.293414 2.983453 4.110271 3.626300 4.466773 14 C 3.266796 3.530743 4.128056 2.785546 3.292549 15 H 4.128184 4.226658 5.071424 3.555332 4.108769 16 H 3.529728 4.068852 4.225257 2.842194 2.981884 6 7 8 9 10 6 C 0.000000 7 H 1.074387 0.000000 8 H 1.072946 1.810806 0.000000 9 C 3.266649 4.127672 3.529502 0.000000 10 H 3.530732 4.226283 4.068760 1.072910 0.000000 11 H 4.127405 5.070556 4.224558 1.074282 1.810518 12 C 2.785380 3.554726 2.841699 1.381293 2.128421 13 H 3.292207 4.108111 2.981145 2.113778 3.059086 14 C 2.199498 2.597926 2.512104 2.415060 2.702156 15 H 2.598559 2.751554 2.647899 3.382309 3.758240 16 H 2.512576 2.647819 3.173547 2.701723 2.546227 11 12 13 14 15 11 H 0.000000 12 C 2.132798 0.000000 13 H 2.438698 1.076076 0.000000 14 C 3.382205 1.381327 2.113799 0.000000 15 H 4.258872 2.132906 2.438796 1.074422 0.000000 16 H 3.757787 2.128261 3.059028 1.072958 1.810870 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 -1.071077 1.207057 0.253424 2 1 0 -0.896302 1.273112 1.309946 3 1 0 -1.361412 2.128442 -0.216588 4 6 0 -1.439785 -0.000977 -0.305816 5 1 0 -1.802487 -0.001743 -1.318919 6 6 0 -1.069220 -1.208036 0.254302 7 1 0 -1.357255 -2.130393 -0.215381 8 1 0 -0.893271 -1.273207 1.310715 9 6 0 1.069713 1.208177 -0.253515 10 1 0 0.894747 1.274276 -1.309996 11 1 0 1.358026 2.130008 0.216788 12 6 0 1.439722 0.000638 0.305870 13 1 0 1.802081 0.000461 1.319100 14 6 0 1.070673 -1.206883 -0.254274 15 1 0 1.360401 -2.128862 0.215186 16 1 0 0.895315 -1.271950 -1.310804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5633815 3.6647718 2.3314538 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7465775755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615193816 A.U. after 7 cycles Convg = 0.8920D-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 0.010812815 0.000091165 -0.002625504 2 1 0.000009354 -0.000006757 -0.000001010 3 1 0.000167897 -0.000036626 -0.000097299 4 6 -0.000089488 -0.000000394 0.000174350 5 1 -0.000018252 0.000011124 0.000105367 6 6 0.010994484 -0.000203769 -0.002715865 7 1 0.000081535 0.000100320 -0.000031304 8 1 -0.000067626 0.000014613 -0.000024046 9 6 -0.010923944 0.000142385 0.002650381 10 1 0.000016841 -0.000034906 -0.000004325 11 1 -0.000095609 -0.000031628 0.000096390 12 6 0.000091721 0.000028783 -0.000166761 13 1 0.000025382 0.000000670 -0.000109696 14 6 -0.010894565 -0.000173231 0.002683125 15 1 -0.000141630 0.000111227 0.000033537 16 1 0.000031086 -0.000012977 0.000032660 ------------------------------------------------------------------- Cartesian Forces: Max 0.010994484 RMS 0.003242399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002306971 RMS 0.000458834 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 --- -0.02328 0.00453 0.01791 0.01864 0.02072 Eigenvalues --- 0.02532 0.03355 0.03814 0.03849 0.03919 Eigenvalues --- 0.04145 0.04215 0.04427 0.04910 0.04929 Eigenvalues --- 0.05011 0.05097 0.05633 0.05878 0.06214 Eigenvalues --- 0.06556 0.06586 0.06709 0.09453 0.10020 Eigenvalues --- 0.10141 0.10421 0.12329 0.25408 0.25464 Eigenvalues --- 0.25756 0.26703 0.27785 0.28251 0.28820 Eigenvalues --- 0.28823 0.32190 0.32771 0.33113 0.33521 Eigenvalues --- 0.36473 0.36475 Eigenvectors required to have negative eigenvalues: R4 R20 R6 R23 R10 1 -0.31179 0.31162 -0.23751 0.23736 -0.23714 R21 R5 R25 R22 R8 1 0.23695 -0.16378 0.16375 0.16076 -0.16071 RFO step: Lambda0=1.447457082D-08 Lambda=-4.98238077D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.00854395 RMS(Int)= 0.00010949 Iteration 2 RMS(Cart)= 0.00007571 RMS(Int)= 0.00007485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02749 0.00039 0.00000 0.00083 0.00085 2.02834 R2 2.03017 0.00057 0.00000 0.00061 0.00055 2.03072 R3 2.61028 0.00068 0.00000 0.00304 0.00292 2.61320 R4 4.15739 -0.00233 0.00000 -0.10187 -0.10188 4.05551 R5 4.74813 -0.00114 0.00000 -0.05967 -0.05969 4.68844 R6 4.91098 -0.00141 0.00000 -0.07410 -0.07407 4.83691 R7 5.26504 -0.00130 0.00000 -0.07001 -0.06996 5.19508 R8 4.74835 -0.00112 0.00000 -0.05877 -0.05877 4.68958 R9 5.37314 -0.00054 0.00000 -0.03423 -0.03423 5.33891 R10 4.91276 -0.00143 0.00000 -0.07409 -0.07405 4.83871 R11 2.03348 -0.00009 0.00000 -0.00135 -0.00135 2.03213 R12 2.61008 0.00065 0.00000 0.00290 0.00278 2.61286 R13 5.26506 -0.00132 0.00000 -0.07047 -0.07043 5.19464 R14 5.37325 -0.00054 0.00000 -0.03489 -0.03488 5.33836 R15 5.26442 -0.00130 0.00000 -0.07008 -0.07004 5.19439 R16 5.37114 -0.00053 0.00000 -0.03406 -0.03406 5.33709 R17 2.03003 0.00059 0.00000 0.00067 0.00063 2.03066 R18 2.02743 0.00040 0.00000 0.00088 0.00089 2.02831 R19 5.26412 -0.00132 0.00000 -0.07054 -0.07049 5.19362 R20 4.15747 -0.00232 0.00000 -0.10213 -0.10213 4.05534 R21 4.91120 -0.00140 0.00000 -0.07411 -0.07408 4.83712 R22 4.74861 -0.00111 0.00000 -0.05882 -0.05881 4.68980 R23 4.91000 -0.00139 0.00000 -0.07418 -0.07415 4.83585 R24 5.37021 -0.00053 0.00000 -0.03466 -0.03465 5.33555 R25 4.74773 -0.00113 0.00000 -0.05967 -0.05969 4.68804 R26 2.02748 0.00039 0.00000 0.00086 0.00086 2.02835 R27 2.03010 0.00059 0.00000 0.00065 0.00060 2.03070 R28 2.61023 0.00067 0.00000 0.00281 0.00269 2.61292 R29 2.03349 -0.00009 0.00000 -0.00135 -0.00135 2.03214 R30 2.61009 0.00067 0.00000 0.00314 0.00302 2.61310 R31 2.03010 0.00057 0.00000 0.00062 0.00057 2.03068 R32 2.02745 0.00040 0.00000 0.00085 0.00087 2.02831 A1 2.00649 -0.00008 0.00000 -0.00635 -0.00671 1.99978 A2 2.08978 -0.00011 0.00000 -0.00247 -0.00276 2.08702 A3 2.07557 0.00063 0.00000 0.02359 0.02361 2.09918 A4 1.40984 0.00027 0.00000 0.01200 0.01197 1.42181 A5 2.09530 -0.00017 0.00000 -0.00798 -0.00811 2.08719 A6 1.48695 0.00007 0.00000 0.00457 0.00456 1.49150 A7 1.51259 0.00013 0.00000 0.00903 0.00902 1.52161 A8 2.24353 0.00049 0.00000 0.01814 0.01822 2.26175 A9 2.15847 0.00038 0.00000 0.01414 0.01421 2.17268 A10 1.43996 -0.00002 0.00000 0.00305 0.00302 1.44298 A11 0.72339 0.00036 0.00000 0.00920 0.00923 0.73262 A12 0.82059 0.00040 0.00000 0.01186 0.01194 0.83252 A13 0.81164 0.00041 0.00000 0.01080 0.01089 0.82253 A14 2.06208 0.00000 0.00000 -0.00009 -0.00011 2.06196 A15 2.12760 -0.00012 0.00000 -0.00462 -0.00478 2.12282 A16 1.70161 0.00001 0.00000 -0.00303 -0.00300 1.69862 A17 1.89106 0.00002 0.00000 -0.00354 -0.00358 1.88748 A18 2.06186 0.00002 0.00000 -0.00015 -0.00016 2.06169 A19 1.89818 0.00005 0.00000 0.00126 0.00125 1.89943 A20 1.51533 -0.00008 0.00000 -0.00235 -0.00233 1.51300 A21 1.89745 0.00006 0.00000 0.00120 0.00119 1.89864 A22 1.51451 -0.00007 0.00000 -0.00235 -0.00233 1.51217 A23 1.70128 0.00001 0.00000 -0.00327 -0.00325 1.69803 A24 1.89123 0.00002 0.00000 -0.00347 -0.00350 1.88773 A25 0.89655 0.00045 0.00000 0.01271 0.01280 0.90934 A26 1.00109 0.00043 0.00000 0.01199 0.01201 1.01311 A27 1.00113 0.00044 0.00000 0.01231 0.01235 1.01349 A28 0.92863 0.00035 0.00000 0.00967 0.00966 0.93828 A29 2.09565 -0.00019 0.00000 -0.00809 -0.00823 2.08742 A30 2.09016 -0.00005 0.00000 -0.00153 -0.00179 2.08837 A31 1.44032 0.00000 0.00000 0.00326 0.00323 1.44355 A32 2.15819 0.00039 0.00000 0.01447 0.01454 2.17273 A33 2.00678 -0.00013 0.00000 -0.00712 -0.00748 1.99930 A34 2.24205 0.00051 0.00000 0.01835 0.01842 2.26047 A35 1.51058 0.00014 0.00000 0.00909 0.00907 1.51965 A36 1.48614 0.00009 0.00000 0.00494 0.00494 1.49107 A37 1.40999 0.00024 0.00000 0.01131 0.01127 1.42126 A38 2.07524 0.00062 0.00000 0.02309 0.02309 2.09833 A39 0.81170 0.00042 0.00000 0.01094 0.01103 0.82273 A40 0.82054 0.00040 0.00000 0.01171 0.01177 0.83231 A41 0.72342 0.00036 0.00000 0.00928 0.00931 0.73273 A42 0.72325 0.00036 0.00000 0.00928 0.00931 0.73256 A43 0.82049 0.00039 0.00000 0.01167 0.01173 0.83222 A44 2.07543 0.00062 0.00000 0.02296 0.02296 2.09839 A45 1.48609 0.00009 0.00000 0.00489 0.00489 1.49098 A46 0.81149 0.00042 0.00000 0.01090 0.01099 0.82248 A47 1.40976 0.00025 0.00000 0.01124 0.01120 1.42096 A48 1.51175 0.00013 0.00000 0.00902 0.00900 1.52074 A49 2.15826 0.00039 0.00000 0.01442 0.01449 2.17275 A50 2.24251 0.00050 0.00000 0.01824 0.01831 2.26082 A51 1.43996 -0.00001 0.00000 0.00325 0.00322 1.44318 A52 2.00643 -0.00012 0.00000 -0.00701 -0.00737 1.99906 A53 2.09014 -0.00006 0.00000 -0.00156 -0.00183 2.08831 A54 2.09551 -0.00019 0.00000 -0.00808 -0.00823 2.08728 A55 0.89659 0.00045 0.00000 0.01270 0.01279 0.90939 A56 1.00133 0.00045 0.00000 0.01232 0.01235 1.01368 A57 1.89785 0.00006 0.00000 0.00119 0.00119 1.89903 A58 1.70140 0.00002 0.00000 -0.00308 -0.00305 1.69835 A59 1.00109 0.00043 0.00000 0.01198 0.01201 1.01309 A60 0.92876 0.00035 0.00000 0.00967 0.00965 0.93841 A61 1.51499 -0.00007 0.00000 -0.00236 -0.00233 1.51265 A62 1.89129 0.00002 0.00000 -0.00361 -0.00366 1.88763 A63 1.70163 0.00000 0.00000 -0.00323 -0.00320 1.69843 A64 1.89724 0.00006 0.00000 0.00129 0.00128 1.89851 A65 1.89130 0.00002 0.00000 -0.00340 -0.00343 1.88786 A66 1.51424 -0.00007 0.00000 -0.00232 -0.00230 1.51193 A67 2.06197 0.00002 0.00000 -0.00015 -0.00017 2.06180 A68 2.12757 -0.00012 0.00000 -0.00461 -0.00477 2.12280 A69 2.06196 0.00001 0.00000 -0.00009 -0.00011 2.06184 A70 0.81176 0.00041 0.00000 0.01084 0.01093 0.82269 A71 0.82065 0.00040 0.00000 0.01191 0.01198 0.83263 A72 1.44021 -0.00001 0.00000 0.00306 0.00303 1.44324 A73 2.24268 0.00050 0.00000 0.01828 0.01836 2.26104 A74 0.72357 0.00035 0.00000 0.00920 0.00922 0.73279 A75 2.15818 0.00038 0.00000 0.01420 0.01427 2.17244 A76 1.51114 0.00014 0.00000 0.00913 0.00911 1.52025 A77 1.41046 0.00026 0.00000 0.01206 0.01204 1.42249 A78 1.48663 0.00007 0.00000 0.00463 0.00461 1.49125 A79 2.07583 0.00063 0.00000 0.02370 0.02372 2.09955 A80 2.09554 -0.00017 0.00000 -0.00801 -0.00814 2.08741 A81 2.08980 -0.00010 0.00000 -0.00245 -0.00274 2.08706 A82 2.00681 -0.00009 0.00000 -0.00642 -0.00678 2.00003 D1 2.92697 -0.00045 0.00000 -0.02031 -0.02027 2.90669 D2 -0.48738 -0.00083 0.00000 -0.04079 -0.04074 -0.52812 D3 -1.33267 -0.00036 0.00000 -0.02090 -0.02086 -1.35353 D4 -1.67496 -0.00053 0.00000 -0.02520 -0.02517 -1.70013 D5 0.25442 0.00044 0.00000 0.02178 0.02173 0.27615 D6 3.12326 0.00006 0.00000 0.00130 0.00127 3.12453 D7 2.27797 0.00053 0.00000 0.02119 0.02115 2.29912 D8 1.93568 0.00037 0.00000 0.01689 0.01684 1.95251 D9 -1.62598 0.00010 0.00000 0.00409 0.00411 -1.62187 D10 1.24286 -0.00028 0.00000 -0.01639 -0.01635 1.22650 D11 0.39757 0.00018 0.00000 0.00350 0.00353 0.40110 D12 0.05528 0.00002 0.00000 -0.00080 -0.00078 0.05449 D13 -2.02393 -0.00008 0.00000 0.00061 0.00060 -2.02332 D14 0.84491 -0.00046 0.00000 -0.01987 -0.01986 0.82505 D15 -0.00038 0.00000 0.00000 0.00002 0.00002 -0.00036 D16 -0.34267 -0.00016 0.00000 -0.00428 -0.00429 -0.34696 D17 -2.55717 0.00015 0.00000 0.00608 0.00615 -2.55102 D18 -3.01247 0.00012 0.00000 0.00540 0.00547 -3.00701 D19 1.99212 0.00002 0.00000 0.00262 0.00265 1.99477 D20 -2.14163 0.00006 0.00000 0.00145 0.00147 -2.14016 D21 -0.41478 0.00009 0.00000 0.00458 0.00462 -0.41016 D22 -0.87008 0.00006 0.00000 0.00389 0.00394 -0.86614 D23 -2.14867 -0.00004 0.00000 0.00111 0.00112 -2.14755 D24 0.00076 0.00000 0.00000 -0.00005 -0.00005 0.00071 D25 -2.08130 0.00008 0.00000 0.00058 0.00060 -2.08070 D26 -2.53660 0.00005 0.00000 -0.00011 -0.00008 -2.53668 D27 2.46800 -0.00005 0.00000 -0.00288 -0.00290 2.46510 D28 -1.66575 -0.00001 0.00000 -0.00405 -0.00407 -1.66983 D29 -3.09566 -0.00002 0.00000 -0.00108 -0.00106 -3.09672 D30 2.73223 -0.00005 0.00000 -0.00177 -0.00174 2.73049 D31 1.45363 -0.00015 0.00000 -0.00454 -0.00456 1.44908 D32 -2.68012 -0.00011 0.00000 -0.00571 -0.00573 -2.68585 D33 -2.01966 -0.00007 0.00000 0.00029 0.00022 -2.01944 D34 -3.12197 -0.00008 0.00000 -0.00173 -0.00170 -3.12366 D35 0.48612 0.00083 0.00000 0.04061 0.04058 0.52670 D36 -0.84505 0.00046 0.00000 0.01979 0.01978 -0.82527 D37 -1.24442 0.00027 0.00000 0.01619 0.01615 -1.22827 D38 -0.25310 -0.00047 0.00000 -0.02219 -0.02215 -0.27525 D39 -2.92820 0.00045 0.00000 0.02015 0.02013 -2.90807 D40 2.02382 0.00008 0.00000 -0.00068 -0.00067 2.02314 D41 1.62445 -0.00011 0.00000 -0.00428 -0.00431 1.62014 D42 -2.27722 -0.00054 0.00000 -0.02150 -0.02146 -2.29867 D43 1.33087 0.00037 0.00000 0.02084 0.02082 1.35169 D44 -0.00030 0.00000 0.00000 0.00002 0.00002 -0.00028 D45 -0.39967 -0.00019 0.00000 -0.00358 -0.00361 -0.40328 D46 -1.93535 -0.00039 0.00000 -0.01733 -0.01728 -1.95264 D47 1.67274 0.00053 0.00000 0.02501 0.02499 1.69773 D48 0.34157 0.00015 0.00000 0.00419 0.00419 0.34576 D49 -0.05780 -0.00004 0.00000 0.00059 0.00056 -0.05724 D50 2.46803 -0.00004 0.00000 -0.00259 -0.00260 2.46543 D51 1.45375 -0.00015 0.00000 -0.00442 -0.00443 1.44932 D52 1.99211 0.00003 0.00000 0.00271 0.00274 1.99485 D53 -2.14878 -0.00005 0.00000 0.00125 0.00126 -2.14752 D54 -1.66577 0.00000 0.00000 -0.00388 -0.00390 -1.66967 D55 -2.68005 -0.00010 0.00000 -0.00571 -0.00574 -2.68579 D56 -2.14169 0.00007 0.00000 0.00141 0.00143 -2.14026 D57 0.00061 0.00000 0.00000 -0.00004 -0.00004 0.00056 D58 -2.08125 0.00009 0.00000 0.00072 0.00074 -2.08050 D59 -3.09553 -0.00001 0.00000 -0.00111 -0.00109 -3.09662 D60 -2.55717 0.00016 0.00000 0.00601 0.00608 -2.55109 D61 -0.41487 0.00009 0.00000 0.00455 0.00460 -0.41027 D62 -2.53660 0.00006 0.00000 -0.00007 -0.00005 -2.53664 D63 2.73231 -0.00005 0.00000 -0.00190 -0.00188 2.73043 D64 -3.01252 0.00013 0.00000 0.00522 0.00529 -3.00723 D65 -0.87022 0.00005 0.00000 0.00376 0.00381 -0.86641 D66 -0.94609 0.00034 0.00000 0.01091 0.01109 -0.93500 D67 2.67999 0.00011 0.00000 0.00566 0.00568 2.68568 D68 1.66547 0.00001 0.00000 0.00405 0.00407 1.66954 D69 0.00076 0.00000 0.00000 -0.00005 -0.00005 0.00071 D70 2.14339 -0.00006 0.00000 -0.00153 -0.00155 2.14183 D71 -1.45367 0.00014 0.00000 0.00452 0.00454 -1.44913 D72 -2.46819 0.00005 0.00000 0.00291 0.00293 -2.46527 D73 2.15029 0.00003 0.00000 -0.00119 -0.00120 2.14909 D74 -1.99027 -0.00003 0.00000 -0.00267 -0.00270 -1.99297 D75 3.09411 0.00002 0.00000 0.00111 0.00109 3.09520 D76 2.07959 -0.00007 0.00000 -0.00050 -0.00052 2.07907 D77 0.41488 -0.00009 0.00000 -0.00460 -0.00464 0.41024 D78 2.55750 -0.00015 0.00000 -0.00608 -0.00614 2.55136 D79 -2.73388 0.00005 0.00000 0.00180 0.00177 -2.73211 D80 2.53478 -0.00005 0.00000 0.00019 0.00016 2.53494 D81 0.87007 -0.00006 0.00000 -0.00391 -0.00396 0.86611 D82 3.01269 -0.00012 0.00000 -0.00539 -0.00546 3.00723 D83 0.41479 -0.00008 0.00000 -0.00457 -0.00461 0.41018 D84 0.87003 -0.00005 0.00000 -0.00378 -0.00382 0.86620 D85 0.00061 0.00000 0.00000 -0.00004 -0.00004 0.00056 D86 2.14994 0.00004 0.00000 -0.00131 -0.00132 2.14862 D87 2.55743 -0.00015 0.00000 -0.00597 -0.00604 2.55139 D88 3.01267 -0.00012 0.00000 -0.00518 -0.00525 3.00741 D89 2.14325 -0.00007 0.00000 -0.00145 -0.00147 2.14177 D90 -1.99061 -0.00003 0.00000 -0.00272 -0.00275 -1.99336 D91 3.09393 0.00002 0.00000 0.00116 0.00114 3.09507 D92 -2.73402 0.00005 0.00000 0.00195 0.00193 -2.73210 D93 2.67974 0.00010 0.00000 0.00568 0.00571 2.68545 D94 -1.45411 0.00014 0.00000 0.00441 0.00443 -1.44968 D95 2.07952 -0.00009 0.00000 -0.00063 -0.00066 2.07887 D96 2.53475 -0.00005 0.00000 0.00016 0.00013 2.53489 D97 1.66533 0.00000 0.00000 0.00389 0.00391 1.66925 D98 -2.46852 0.00004 0.00000 0.00262 0.00264 -2.46588 D99 -2.02115 -0.00006 0.00000 0.00036 0.00030 -2.02085 D100 -0.94495 0.00033 0.00000 0.01088 0.01106 -0.93388 D101 0.39771 0.00019 0.00000 0.00361 0.00364 0.40136 D102 0.05548 0.00004 0.00000 -0.00055 -0.00052 0.05495 D103 -1.62555 0.00011 0.00000 0.00425 0.00427 -1.62127 D104 1.24315 -0.00027 0.00000 -0.01622 -0.01618 1.22697 D105 -0.00030 0.00000 0.00000 0.00002 0.00002 -0.00028 D106 -0.34254 -0.00015 0.00000 -0.00414 -0.00415 -0.34668 D107 -2.02356 -0.00008 0.00000 0.00066 0.00065 -2.02291 D108 0.84514 -0.00046 0.00000 -0.01981 -0.01980 0.82534 D109 -1.33255 -0.00037 0.00000 -0.02064 -0.02061 -1.35316 D110 -1.67478 -0.00052 0.00000 -0.02480 -0.02478 -1.69956 D111 2.92738 -0.00045 0.00000 -0.02000 -0.01998 2.90740 D112 -0.48711 -0.00083 0.00000 -0.04047 -0.04043 -0.52754 D113 2.27689 0.00054 0.00000 0.02140 0.02135 2.29824 D114 1.93465 0.00039 0.00000 0.01723 0.01719 1.95184 D115 0.25363 0.00046 0.00000 0.02203 0.02199 0.27562 D116 3.12232 0.00008 0.00000 0.00157 0.00154 3.12386 D117 -0.00038 0.00000 0.00000 0.00002 0.00002 -0.00036 D118 -0.39969 -0.00018 0.00000 -0.00348 -0.00350 -0.40319 D119 -2.27795 -0.00054 0.00000 -0.02131 -0.02127 -2.29922 D120 1.33122 0.00037 0.00000 0.02108 0.02104 1.35226 D121 0.34155 0.00016 0.00000 0.00434 0.00434 0.34589 D122 -0.05776 -0.00002 0.00000 0.00084 0.00082 -0.05694 D123 -1.93602 -0.00037 0.00000 -0.01700 -0.01695 -1.95297 D124 1.67314 0.00053 0.00000 0.02540 0.02537 1.69851 D125 -0.84524 0.00046 0.00000 0.01986 0.01986 -0.82538 D126 -1.24454 0.00029 0.00000 0.01637 0.01633 -1.22821 D127 -3.12280 -0.00007 0.00000 -0.00147 -0.00144 -3.12424 D128 0.48636 0.00083 0.00000 0.04093 0.04088 0.52724 D129 2.02346 0.00009 0.00000 -0.00061 -0.00060 2.02286 D130 1.62415 -0.00009 0.00000 -0.00410 -0.00413 1.62003 D131 -0.25411 -0.00045 0.00000 -0.02194 -0.02190 -0.27600 D132 -2.92813 0.00045 0.00000 0.02045 0.02042 -2.90771 Item Value Threshold Converged? Maximum Force 0.002328 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.050885 0.001800 NO RMS Displacement 0.008540 0.001200 NO Predicted change in Energy=-2.040054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.044243 1.206911 0.249751 2 1 0 -0.886615 1.276831 1.309162 3 1 0 -1.347367 2.125349 -0.218625 4 6 0 -1.425484 -0.000883 -0.305362 5 1 0 -1.788868 -0.001721 -1.317461 6 6 0 -1.042578 -1.207503 0.250708 7 1 0 -1.343600 -2.126864 -0.217141 8 1 0 -0.883237 -1.277372 1.309850 9 6 0 1.042860 1.207654 -0.249930 10 1 0 0.884506 1.278408 -1.309179 11 1 0 1.344209 2.126581 0.218613 12 6 0 1.425422 0.000550 0.305411 13 1 0 1.788476 0.000491 1.317635 14 6 0 1.044042 -1.206730 -0.250597 15 1 0 1.346541 -2.125658 0.217171 16 1 0 0.885804 -1.275716 -1.309962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073354 0.000000 3 H 1.074611 1.807321 0.000000 4 C 1.382846 2.128291 2.129434 0.000000 5 H 2.114571 3.057435 2.434500 1.075357 0.000000 6 C 2.414415 2.704915 3.379508 1.382665 2.114241 7 H 3.379595 3.758135 4.252216 2.129386 2.434174 8 H 2.705808 2.554205 3.759011 2.128936 3.057812 9 C 2.146085 2.481618 2.560533 2.748883 3.258971 10 H 2.481017 3.161104 2.624476 2.824940 2.964072 11 H 2.559582 2.624490 2.726859 3.531550 4.087219 12 C 2.749118 2.825230 3.532385 2.915598 3.600747 13 H 3.258853 2.963988 4.087619 3.600509 4.443099 14 C 3.230627 3.511177 4.101538 2.748750 3.258163 15 H 4.101576 4.213830 5.051546 3.531548 4.086195 16 H 3.510160 4.064084 4.212519 2.824265 2.962598 6 7 8 9 10 6 C 0.000000 7 H 1.074580 0.000000 8 H 1.073337 1.807006 0.000000 9 C 3.229965 4.100644 3.509718 0.000000 10 H 3.510933 4.213417 4.064017 1.073354 0.000000 11 H 4.100475 5.050346 4.211794 1.074602 1.806895 12 C 2.748347 3.530785 2.823454 1.382699 2.128946 13 H 3.257676 4.085472 2.961596 2.114343 3.057839 14 C 2.145994 2.559024 2.480805 2.414385 2.705912 15 H 2.559692 2.724974 2.624013 3.379553 3.759107 16 H 2.481733 2.624682 3.161158 2.704711 2.554124 11 12 13 14 15 11 H 0.000000 12 C 2.129351 0.000000 13 H 2.434231 1.075363 0.000000 14 C 3.379530 1.382795 2.114454 0.000000 15 H 4.252240 2.129500 2.434510 1.074588 0.000000 16 H 3.757964 2.128256 3.057415 1.073337 1.807433 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 -1.044490 1.205844 0.253807 2 1 0 -0.882883 1.275869 1.312611 3 1 0 -1.350323 2.124000 -0.213358 4 6 0 -1.426639 -0.002305 -0.299910 5 1 0 -1.793888 -0.003457 -1.310612 6 6 0 -1.040399 -1.208568 0.254628 7 1 0 -1.342286 -2.128208 -0.212115 8 1 0 -0.876941 -1.278329 1.313150 9 6 0 1.040686 1.208705 -0.253849 10 1 0 0.878213 1.279352 -1.312481 11 1 0 1.342902 2.127910 0.213587 12 6 0 1.426579 0.001958 0.299961 13 1 0 1.793499 0.002213 1.310790 14 6 0 1.044287 -1.205677 -0.254649 15 1 0 1.349493 -2.124324 0.211910 16 1 0 0.882070 -1.274769 -1.313405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5698107 3.7777542 2.3761731 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0014117863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.617168694 A.U. after 11 cycles Convg = 0.6859D-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 0.007711295 0.000347169 -0.002183517 2 1 0.000451310 -0.000173830 -0.000101061 3 1 0.000548225 0.000291085 -0.000212474 4 6 -0.000815513 0.000062039 0.000589650 5 1 -0.000168963 0.000010349 -0.000379994 6 6 0.007851799 -0.000608434 -0.002258755 7 1 0.000445737 -0.000287512 -0.000224883 8 1 0.000359866 0.000290587 -0.000084352 9 6 -0.007848463 0.000645920 0.002207124 10 1 -0.000384892 -0.000306520 0.000090981 11 1 -0.000480706 0.000279452 0.000237273 12 6 0.000818638 -0.000089654 -0.000582583 13 1 0.000175149 0.000003760 0.000374180 14 6 -0.007724325 -0.000327946 0.002235373 15 1 -0.000502159 -0.000294379 0.000199110 16 1 -0.000436997 0.000157916 0.000093928 ------------------------------------------------------------------- Cartesian Forces: Max 0.007851799 RMS 0.002362716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001747471 RMS 0.000361714 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 --- -0.02323 0.00547 0.01777 0.01872 0.02062 Eigenvalues --- 0.02488 0.03324 0.03786 0.03814 0.03953 Eigenvalues --- 0.04165 0.04197 0.04439 0.04928 0.04942 Eigenvalues --- 0.04966 0.05135 0.05666 0.05907 0.06188 Eigenvalues --- 0.06629 0.06647 0.06729 0.09491 0.10112 Eigenvalues --- 0.10156 0.10464 0.12446 0.25171 0.25279 Eigenvalues --- 0.25500 0.26562 0.27511 0.28004 0.28531 Eigenvalues --- 0.28632 0.32052 0.32626 0.32926 0.33389 Eigenvalues --- 0.36473 0.36476 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R6 R10 1 0.31221 -0.31221 0.23717 -0.23716 -0.23677 R21 R25 R5 R22 R8 1 0.23674 0.16389 -0.16378 0.16088 -0.16069 RFO step: Lambda0=1.314926600D-09 Lambda=-3.01840351D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.00859248 RMS(Int)= 0.00010137 Iteration 2 RMS(Cart)= 0.00007237 RMS(Int)= 0.00006720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02834 0.00034 0.00000 0.00135 0.00131 2.02966 R2 2.03072 0.00062 0.00000 0.00129 0.00121 2.03193 R3 2.61320 0.00077 0.00000 0.00470 0.00459 2.61779 R4 4.05551 -0.00175 0.00000 -0.10059 -0.10063 3.95489 R5 4.68844 -0.00101 0.00000 -0.06518 -0.06516 4.62328 R6 4.83691 -0.00112 0.00000 -0.07513 -0.07510 4.76181 R7 5.19508 -0.00069 0.00000 -0.06465 -0.06462 5.13046 R8 4.68958 -0.00101 0.00000 -0.06465 -0.06462 4.62495 R9 5.33891 -0.00041 0.00000 -0.03740 -0.03736 5.30155 R10 4.83871 -0.00116 0.00000 -0.07562 -0.07558 4.76312 R11 2.03213 0.00041 0.00000 0.00066 0.00066 2.03279 R12 2.61286 0.00081 0.00000 0.00473 0.00462 2.61748 R13 5.19464 -0.00069 0.00000 -0.06471 -0.06470 5.12994 R14 5.33836 -0.00042 0.00000 -0.03814 -0.03809 5.30027 R15 5.19439 -0.00069 0.00000 -0.06461 -0.06459 5.12980 R16 5.33709 -0.00040 0.00000 -0.03715 -0.03710 5.29998 R17 2.03066 0.00062 0.00000 0.00132 0.00125 2.03191 R18 2.02831 0.00031 0.00000 0.00137 0.00132 2.02964 R19 5.19362 -0.00069 0.00000 -0.06466 -0.06464 5.12898 R20 4.05534 -0.00174 0.00000 -0.10063 -0.10066 3.95468 R21 4.83712 -0.00114 0.00000 -0.07535 -0.07532 4.76180 R22 4.68980 -0.00100 0.00000 -0.06458 -0.06456 4.62524 R23 4.83585 -0.00110 0.00000 -0.07494 -0.07491 4.76094 R24 5.33555 -0.00042 0.00000 -0.03779 -0.03774 5.29782 R25 4.68804 -0.00100 0.00000 -0.06504 -0.06502 4.62302 R26 2.02835 0.00030 0.00000 0.00135 0.00130 2.02965 R27 2.03070 0.00062 0.00000 0.00130 0.00122 2.03193 R28 2.61292 0.00082 0.00000 0.00472 0.00461 2.61753 R29 2.03214 0.00041 0.00000 0.00065 0.00065 2.03279 R30 2.61310 0.00076 0.00000 0.00472 0.00461 2.61772 R31 2.03068 0.00062 0.00000 0.00131 0.00123 2.03191 R32 2.02831 0.00035 0.00000 0.00137 0.00133 2.02964 A1 1.99978 0.00001 0.00000 -0.00566 -0.00593 1.99385 A2 2.08702 -0.00018 0.00000 -0.00499 -0.00521 2.08181 A3 2.09918 0.00040 0.00000 0.02062 0.02069 2.11987 A4 1.42181 0.00012 0.00000 0.00922 0.00919 1.43100 A5 2.08719 -0.00005 0.00000 -0.00568 -0.00582 2.08137 A6 1.49150 0.00000 0.00000 0.00403 0.00400 1.49550 A7 1.52161 -0.00008 0.00000 0.00560 0.00557 1.52717 A8 2.26175 0.00029 0.00000 0.01616 0.01623 2.27798 A9 2.17268 0.00040 0.00000 0.01635 0.01644 2.18912 A10 1.44298 0.00000 0.00000 0.00403 0.00400 1.44698 A11 0.73262 0.00036 0.00000 0.01051 0.01058 0.74320 A12 0.83252 0.00031 0.00000 0.01153 0.01161 0.84414 A13 0.82253 0.00041 0.00000 0.01174 0.01184 0.83437 A14 2.06196 -0.00001 0.00000 -0.00068 -0.00070 2.06126 A15 2.12282 -0.00008 0.00000 -0.00444 -0.00464 2.11818 A16 1.69862 -0.00001 0.00000 -0.00403 -0.00400 1.69461 A17 1.88748 -0.00003 0.00000 -0.00501 -0.00505 1.88243 A18 2.06169 -0.00001 0.00000 -0.00076 -0.00078 2.06091 A19 1.89943 0.00006 0.00000 0.00172 0.00171 1.90115 A20 1.51300 -0.00004 0.00000 -0.00194 -0.00193 1.51107 A21 1.89864 0.00006 0.00000 0.00172 0.00172 1.90036 A22 1.51217 -0.00004 0.00000 -0.00189 -0.00187 1.51030 A23 1.69803 0.00000 0.00000 -0.00403 -0.00401 1.69402 A24 1.88773 -0.00003 0.00000 -0.00502 -0.00506 1.88267 A25 0.90934 0.00040 0.00000 0.01273 0.01280 0.92214 A26 1.01311 0.00037 0.00000 0.01188 0.01191 1.02502 A27 1.01349 0.00036 0.00000 0.01191 0.01194 1.02543 A28 0.93828 0.00027 0.00000 0.00900 0.00899 0.94728 A29 2.08742 -0.00005 0.00000 -0.00563 -0.00579 2.08163 A30 2.08837 -0.00022 0.00000 -0.00506 -0.00525 2.08312 A31 1.44355 0.00000 0.00000 0.00403 0.00401 1.44756 A32 2.17273 0.00039 0.00000 0.01644 0.01653 2.18926 A33 1.99930 0.00004 0.00000 -0.00568 -0.00597 1.99333 A34 2.26047 0.00031 0.00000 0.01658 0.01665 2.27712 A35 1.51965 -0.00006 0.00000 0.00597 0.00593 1.52558 A36 1.49107 0.00001 0.00000 0.00442 0.00439 1.49546 A37 1.42126 0.00014 0.00000 0.00898 0.00893 1.43019 A38 2.09833 0.00042 0.00000 0.02031 0.02037 2.11870 A39 0.82273 0.00040 0.00000 0.01176 0.01186 0.83458 A40 0.83231 0.00032 0.00000 0.01152 0.01159 0.84390 A41 0.73273 0.00036 0.00000 0.01045 0.01052 0.74325 A42 0.73256 0.00036 0.00000 0.01049 0.01056 0.74312 A43 0.83222 0.00031 0.00000 0.01152 0.01159 0.84381 A44 2.09839 0.00042 0.00000 0.02024 0.02029 2.11868 A45 1.49098 0.00000 0.00000 0.00433 0.00430 1.49528 A46 0.82248 0.00041 0.00000 0.01177 0.01187 0.83435 A47 1.42096 0.00014 0.00000 0.00891 0.00887 1.42983 A48 1.52074 -0.00006 0.00000 0.00584 0.00580 1.52654 A49 2.17275 0.00039 0.00000 0.01644 0.01653 2.18928 A50 2.26082 0.00030 0.00000 0.01645 0.01652 2.27735 A51 1.44318 0.00000 0.00000 0.00405 0.00403 1.44721 A52 1.99906 0.00005 0.00000 -0.00557 -0.00586 1.99320 A53 2.08831 -0.00022 0.00000 -0.00507 -0.00526 2.08306 A54 2.08728 -0.00005 0.00000 -0.00565 -0.00580 2.08148 A55 0.90939 0.00040 0.00000 0.01272 0.01279 0.92218 A56 1.01368 0.00035 0.00000 0.01189 0.01193 1.02561 A57 1.89903 0.00006 0.00000 0.00170 0.00169 1.90072 A58 1.69835 0.00000 0.00000 -0.00402 -0.00399 1.69436 A59 1.01309 0.00037 0.00000 0.01189 0.01191 1.02501 A60 0.93841 0.00027 0.00000 0.00899 0.00898 0.94739 A61 1.51265 -0.00004 0.00000 -0.00192 -0.00191 1.51074 A62 1.88763 -0.00003 0.00000 -0.00503 -0.00507 1.88255 A63 1.69843 0.00000 0.00000 -0.00405 -0.00403 1.69440 A64 1.89851 0.00006 0.00000 0.00179 0.00178 1.90030 A65 1.88786 -0.00004 0.00000 -0.00502 -0.00506 1.88280 A66 1.51193 -0.00003 0.00000 -0.00186 -0.00185 1.51008 A67 2.06180 -0.00001 0.00000 -0.00077 -0.00079 2.06101 A68 2.12280 -0.00008 0.00000 -0.00443 -0.00464 2.11816 A69 2.06184 -0.00001 0.00000 -0.00068 -0.00070 2.06114 A70 0.82269 0.00041 0.00000 0.01174 0.01184 0.83452 A71 0.83263 0.00031 0.00000 0.01153 0.01161 0.84424 A72 1.44324 0.00001 0.00000 0.00402 0.00399 1.44723 A73 2.26104 0.00030 0.00000 0.01633 0.01640 2.27743 A74 0.73279 0.00036 0.00000 0.01047 0.01053 0.74332 A75 2.17244 0.00040 0.00000 0.01637 0.01646 2.18890 A76 1.52025 -0.00007 0.00000 0.00578 0.00574 1.52600 A77 1.42249 0.00012 0.00000 0.00926 0.00922 1.43172 A78 1.49125 0.00001 0.00000 0.00415 0.00412 1.49537 A79 2.09955 0.00040 0.00000 0.02066 0.02072 2.12027 A80 2.08741 -0.00005 0.00000 -0.00569 -0.00583 2.08157 A81 2.08706 -0.00018 0.00000 -0.00499 -0.00520 2.08185 A82 2.00003 0.00001 0.00000 -0.00575 -0.00602 1.99401 D1 2.90669 -0.00021 0.00000 -0.01617 -0.01612 2.89057 D2 -0.52812 -0.00059 0.00000 -0.03919 -0.03912 -0.56724 D3 -1.35353 -0.00014 0.00000 -0.01702 -0.01696 -1.37049 D4 -1.70013 -0.00027 0.00000 -0.02156 -0.02151 -1.72165 D5 0.27615 0.00026 0.00000 0.02094 0.02091 0.29706 D6 3.12453 -0.00012 0.00000 -0.00209 -0.00208 3.12244 D7 2.29912 0.00033 0.00000 0.02009 0.02007 2.31919 D8 1.95251 0.00020 0.00000 0.01555 0.01552 1.96803 D9 -1.62187 0.00009 0.00000 0.00429 0.00429 -1.61758 D10 1.22650 -0.00029 0.00000 -0.01873 -0.01871 1.20780 D11 0.40110 0.00016 0.00000 0.00344 0.00345 0.40455 D12 0.05449 0.00003 0.00000 -0.00110 -0.00110 0.05339 D13 -2.02332 -0.00007 0.00000 0.00088 0.00087 -2.02246 D14 0.82505 -0.00045 0.00000 -0.02214 -0.02213 0.80292 D15 -0.00036 0.00000 0.00000 0.00003 0.00003 -0.00033 D16 -0.34696 -0.00013 0.00000 -0.00451 -0.00452 -0.35149 D17 -2.55102 0.00005 0.00000 0.00376 0.00380 -2.54722 D18 -3.00701 0.00004 0.00000 0.00272 0.00275 -3.00425 D19 1.99477 -0.00006 0.00000 -0.00003 -0.00002 1.99475 D20 -2.14016 -0.00005 0.00000 -0.00212 -0.00213 -2.14229 D21 -0.41016 0.00010 0.00000 0.00581 0.00586 -0.40430 D22 -0.86614 0.00009 0.00000 0.00477 0.00482 -0.86132 D23 -2.14755 -0.00001 0.00000 0.00203 0.00204 -2.14551 D24 0.00071 0.00000 0.00000 -0.00007 -0.00007 0.00064 D25 -2.08070 0.00013 0.00000 0.00227 0.00229 -2.07840 D26 -2.53668 0.00011 0.00000 0.00122 0.00125 -2.53543 D27 2.46510 0.00001 0.00000 -0.00152 -0.00153 2.46357 D28 -1.66983 0.00002 0.00000 -0.00361 -0.00364 -1.67347 D29 -3.09672 -0.00003 0.00000 -0.00109 -0.00109 -3.09781 D30 2.73049 -0.00005 0.00000 -0.00213 -0.00214 2.72835 D31 1.44908 -0.00015 0.00000 -0.00487 -0.00491 1.44417 D32 -2.68585 -0.00013 0.00000 -0.00697 -0.00702 -2.69287 D33 -2.01944 -0.00012 0.00000 -0.00149 -0.00154 -2.02097 D34 -3.12366 0.00010 0.00000 0.00157 0.00157 -3.12210 D35 0.52670 0.00060 0.00000 0.03900 0.03893 0.56562 D36 -0.82527 0.00045 0.00000 0.02215 0.02213 -0.80315 D37 -1.22827 0.00030 0.00000 0.01885 0.01881 -1.20946 D38 -0.27525 -0.00028 0.00000 -0.02144 -0.02141 -0.29666 D39 -2.90807 0.00021 0.00000 0.01600 0.01595 -2.89212 D40 2.02314 0.00007 0.00000 -0.00086 -0.00085 2.02229 D41 1.62014 -0.00009 0.00000 -0.00416 -0.00416 1.61598 D42 -2.29867 -0.00035 0.00000 -0.02055 -0.02054 -2.31921 D43 1.35169 0.00014 0.00000 0.01688 0.01683 1.36851 D44 -0.00028 0.00000 0.00000 0.00002 0.00002 -0.00026 D45 -0.40328 -0.00015 0.00000 -0.00328 -0.00329 -0.40657 D46 -1.95264 -0.00021 0.00000 -0.01594 -0.01592 -1.96855 D47 1.69773 0.00028 0.00000 0.02149 0.02144 1.71917 D48 0.34576 0.00014 0.00000 0.00463 0.00464 0.35040 D49 -0.05724 -0.00002 0.00000 0.00133 0.00133 -0.05592 D50 2.46543 0.00000 0.00000 -0.00156 -0.00157 2.46386 D51 1.44932 -0.00015 0.00000 -0.00488 -0.00492 1.44440 D52 1.99485 -0.00006 0.00000 -0.00008 -0.00007 1.99477 D53 -2.14752 -0.00002 0.00000 0.00213 0.00214 -2.14538 D54 -1.66967 0.00002 0.00000 -0.00375 -0.00377 -1.67344 D55 -2.68579 -0.00014 0.00000 -0.00707 -0.00712 -2.69290 D56 -2.14026 -0.00004 0.00000 -0.00227 -0.00227 -2.14253 D57 0.00056 0.00000 0.00000 -0.00006 -0.00006 0.00051 D58 -2.08050 0.00013 0.00000 0.00213 0.00216 -2.07834 D59 -3.09662 -0.00002 0.00000 -0.00119 -0.00119 -3.09781 D60 -2.55109 0.00007 0.00000 0.00361 0.00365 -2.54744 D61 -0.41027 0.00011 0.00000 0.00582 0.00587 -0.40440 D62 -2.53664 0.00011 0.00000 0.00114 0.00116 -2.53548 D63 2.73043 -0.00004 0.00000 -0.00218 -0.00219 2.72824 D64 -3.00723 0.00005 0.00000 0.00262 0.00265 -3.00458 D65 -0.86641 0.00009 0.00000 0.00483 0.00487 -0.86154 D66 -0.93500 0.00037 0.00000 0.01214 0.01229 -0.92271 D67 2.68568 0.00013 0.00000 0.00693 0.00698 2.69266 D68 1.66954 -0.00002 0.00000 0.00363 0.00366 1.67320 D69 0.00071 0.00000 0.00000 -0.00007 -0.00007 0.00064 D70 2.14183 0.00005 0.00000 0.00202 0.00203 2.14386 D71 -1.44913 0.00014 0.00000 0.00484 0.00488 -1.44425 D72 -2.46527 -0.00001 0.00000 0.00154 0.00156 -2.46371 D73 2.14909 0.00001 0.00000 -0.00216 -0.00217 2.14692 D74 -1.99297 0.00006 0.00000 -0.00007 -0.00007 -1.99305 D75 3.09520 0.00003 0.00000 0.00118 0.00118 3.09638 D76 2.07907 -0.00012 0.00000 -0.00212 -0.00214 2.07693 D77 0.41024 -0.00010 0.00000 -0.00582 -0.00587 0.40437 D78 2.55136 -0.00005 0.00000 -0.00373 -0.00377 2.54759 D79 -2.73211 0.00005 0.00000 0.00222 0.00223 -2.72989 D80 2.53494 -0.00010 0.00000 -0.00107 -0.00109 2.53384 D81 0.86611 -0.00009 0.00000 -0.00478 -0.00482 0.86128 D82 3.00723 -0.00003 0.00000 -0.00269 -0.00272 3.00450 D83 0.41018 -0.00011 0.00000 -0.00581 -0.00587 0.40432 D84 0.86620 -0.00009 0.00000 -0.00482 -0.00486 0.86135 D85 0.00056 0.00000 0.00000 -0.00006 -0.00006 0.00051 D86 2.14862 0.00001 0.00000 -0.00223 -0.00224 2.14637 D87 2.55139 -0.00007 0.00000 -0.00355 -0.00359 2.54780 D88 3.00741 -0.00005 0.00000 -0.00255 -0.00258 3.00483 D89 2.14177 0.00004 0.00000 0.00221 0.00222 2.14399 D90 -1.99336 0.00006 0.00000 0.00004 0.00003 -1.99333 D91 3.09507 0.00003 0.00000 0.00129 0.00129 3.09636 D92 -2.73210 0.00005 0.00000 0.00229 0.00230 -2.72980 D93 2.68545 0.00014 0.00000 0.00705 0.00710 2.69255 D94 -1.44968 0.00015 0.00000 0.00487 0.00491 -1.44477 D95 2.07887 -0.00013 0.00000 -0.00198 -0.00201 2.07686 D96 2.53489 -0.00011 0.00000 -0.00098 -0.00100 2.53389 D97 1.66925 -0.00002 0.00000 0.00378 0.00380 1.67305 D98 -2.46588 0.00000 0.00000 0.00161 0.00161 -2.46427 D99 -2.02085 -0.00012 0.00000 -0.00136 -0.00140 -2.02226 D100 -0.93388 0.00036 0.00000 0.01205 0.01221 -0.92168 D101 0.40136 0.00016 0.00000 0.00338 0.00339 0.40475 D102 0.05495 0.00002 0.00000 -0.00120 -0.00120 0.05376 D103 -1.62127 0.00009 0.00000 0.00420 0.00421 -1.61707 D104 1.22697 -0.00030 0.00000 -0.01880 -0.01877 1.20821 D105 -0.00028 0.00000 0.00000 0.00002 0.00002 -0.00026 D106 -0.34668 -0.00013 0.00000 -0.00456 -0.00457 -0.35125 D107 -2.02291 -0.00007 0.00000 0.00084 0.00084 -2.02207 D108 0.82534 -0.00045 0.00000 -0.02215 -0.02213 0.80320 D109 -1.35316 -0.00014 0.00000 -0.01667 -0.01662 -1.36978 D110 -1.69956 -0.00027 0.00000 -0.02126 -0.02121 -1.72077 D111 2.90740 -0.00021 0.00000 -0.01585 -0.01581 2.89159 D112 -0.52754 -0.00059 0.00000 -0.03885 -0.03878 -0.56632 D113 2.29824 0.00034 0.00000 0.02046 0.02044 2.31869 D114 1.95184 0.00021 0.00000 0.01588 0.01585 1.96770 D115 0.27562 0.00027 0.00000 0.02128 0.02126 0.29687 D116 3.12386 -0.00011 0.00000 -0.00172 -0.00171 3.12215 D117 -0.00036 0.00000 0.00000 0.00003 0.00003 -0.00033 D118 -0.40319 -0.00016 0.00000 -0.00333 -0.00334 -0.40653 D119 -2.29922 -0.00034 0.00000 -0.02022 -0.02020 -2.31942 D120 1.35226 0.00014 0.00000 0.01720 0.01714 1.36940 D121 0.34589 0.00013 0.00000 0.00460 0.00461 0.35050 D122 -0.05694 -0.00003 0.00000 0.00124 0.00124 -0.05570 D123 -1.95297 -0.00021 0.00000 -0.01565 -0.01562 -1.96859 D124 1.69851 0.00027 0.00000 0.02177 0.02172 1.72023 D125 -0.82538 0.00045 0.00000 0.02217 0.02215 -0.80323 D126 -1.22821 0.00029 0.00000 0.01881 0.01878 -1.20943 D127 -3.12424 0.00011 0.00000 0.00192 0.00192 -3.12232 D128 0.52724 0.00059 0.00000 0.03934 0.03926 0.56650 D129 2.02286 0.00007 0.00000 -0.00084 -0.00083 2.02203 D130 1.62003 -0.00009 0.00000 -0.00421 -0.00421 1.61582 D131 -0.27600 -0.00027 0.00000 -0.02109 -0.02107 -0.29707 D132 -2.90771 0.00021 0.00000 0.01632 0.01628 -2.89143 Item Value Threshold Converged? Maximum Force 0.001747 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.049606 0.001800 NO RMS Displacement 0.008589 0.001200 NO Predicted change in Energy=-1.376493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018032 1.207476 0.244998 2 1 0 -0.874388 1.279063 1.306987 3 1 0 -1.331348 2.124509 -0.220890 4 6 0 -1.413183 -0.000843 -0.305282 5 1 0 -1.777547 -0.001663 -1.317398 6 6 0 -1.016339 -1.208050 0.245804 7 1 0 -1.327926 -2.126002 -0.219401 8 1 0 -0.870791 -1.279619 1.307524 9 6 0 1.016609 1.208204 -0.245100 10 1 0 0.871900 1.280560 -1.306887 11 1 0 1.328417 2.125732 0.220820 12 6 0 1.413123 0.000556 0.305323 13 1 0 1.777181 0.000549 1.317554 14 6 0 1.017831 -1.207300 -0.245771 15 1 0 1.330673 -2.124794 0.219502 16 1 0 0.873687 -1.278049 -1.307742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074048 0.000000 3 H 1.075253 1.804994 0.000000 4 C 1.385275 2.127879 2.128601 0.000000 5 H 2.116592 3.056690 2.433523 1.075705 0.000000 6 C 2.415526 2.707765 3.379791 1.385110 2.116225 7 H 3.379908 3.758993 4.250513 2.128602 2.433223 8 H 2.708557 2.558684 3.759821 2.128520 3.057056 9 C 2.092835 2.447420 2.520536 2.714646 3.228143 10 H 2.446534 3.143543 2.597294 2.804783 2.943429 11 H 2.519841 2.597876 2.696193 3.509341 4.066809 12 C 2.714923 2.805462 3.510014 2.891513 3.579610 13 H 3.228042 2.943726 4.067058 3.579387 4.424824 14 C 3.196363 3.489062 4.076790 2.714573 3.227396 15 H 4.076896 4.198947 5.033574 3.509317 4.065805 16 H 3.488185 4.053566 4.197717 2.804631 2.942498 6 7 8 9 10 6 C 0.000000 7 H 1.075239 0.000000 8 H 1.074037 1.804672 0.000000 9 C 3.195645 4.076081 3.487432 0.000000 10 H 3.488477 4.198395 4.052978 1.074043 0.000000 11 H 4.075857 5.032613 4.196886 1.075250 1.804608 12 C 2.714141 3.508695 2.803483 1.385136 2.128510 13 H 3.226935 4.065236 2.941205 2.116314 3.057065 14 C 2.092725 2.519382 2.446395 2.415505 2.708636 15 H 2.519836 2.694584 2.597028 3.379847 3.759889 16 H 2.447571 2.598193 3.143696 2.707599 2.558610 11 12 13 14 15 11 H 0.000000 12 C 2.128541 0.000000 13 H 2.433231 1.075708 0.000000 14 C 3.379833 1.385236 2.116482 0.000000 15 H 4.250526 2.128679 2.433551 1.075241 0.000000 16 H 3.758857 2.127864 3.056680 1.074042 1.805072 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 -1.017760 1.205764 0.254316 2 1 0 -0.864540 1.277584 1.314950 3 1 0 -1.336846 2.122278 -0.208671 4 6 0 -1.415907 -0.003207 -0.292358 5 1 0 -1.789500 -0.004628 -1.301103 6 6 0 -1.012036 -1.209755 0.255054 7 1 0 -1.326329 -2.128222 -0.207306 8 1 0 -0.856676 -1.281088 1.315398 9 6 0 1.012315 1.209886 -0.254348 10 1 0 0.857792 1.282008 -1.314767 11 1 0 1.326837 2.127929 0.208724 12 6 0 1.415852 0.002897 0.292404 13 1 0 1.789141 0.003490 1.301266 14 6 0 1.017555 -1.205613 -0.255083 15 1 0 1.336162 -2.122587 0.207292 16 1 0 0.863834 -1.276595 -1.315695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5721900 3.8914341 2.4182915 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1763526640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618520651 A.U. after 10 cycles Convg = 0.6541D-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 0.004491905 -0.000117240 -0.001278805 2 1 0.000558715 -0.000125640 -0.000318376 3 1 0.000739086 0.000216595 -0.000223309 4 6 -0.001537054 0.000056734 0.000091152 5 1 -0.000152432 0.000015370 -0.000138534 6 6 0.004638632 -0.000157634 -0.001334408 7 1 0.000658442 -0.000200814 -0.000242938 8 1 0.000450596 0.000240980 -0.000302288 9 6 -0.004628815 0.000167106 0.001298937 10 1 -0.000470102 -0.000249268 0.000301978 11 1 -0.000687305 0.000201821 0.000248946 12 6 0.001539501 -0.000065154 -0.000086948 13 1 0.000159022 -0.000001878 0.000134814 14 6 -0.004509854 0.000116951 0.001317653 15 1 -0.000700859 -0.000213237 0.000214247 16 1 -0.000549478 0.000115306 0.000317879 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638632 RMS 0.001437058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001005742 RMS 0.000227462 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 --- -0.02313 0.00598 0.01761 0.01880 0.02052 Eigenvalues --- 0.02445 0.03288 0.03754 0.03772 0.03982 Eigenvalues --- 0.04175 0.04185 0.04441 0.04924 0.04938 Eigenvalues --- 0.04961 0.05164 0.05710 0.05936 0.06160 Eigenvalues --- 0.06703 0.06716 0.06758 0.09539 0.10177 Eigenvalues --- 0.10208 0.10509 0.12582 0.24969 0.25100 Eigenvalues --- 0.25270 0.26412 0.27257 0.27774 0.28268 Eigenvalues --- 0.28451 0.31916 0.32496 0.32734 0.33254 Eigenvalues --- 0.36473 0.36476 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R6 R21 1 0.31292 -0.31285 0.23693 -0.23687 0.23649 R10 R25 R5 R22 R8 1 -0.23646 0.16392 -0.16375 0.16092 -0.16068 RFO step: Lambda0=5.723072884D-11 Lambda=-1.33207429D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.00873761 RMS(Int)= 0.00009986 Iteration 2 RMS(Cart)= 0.00006997 RMS(Int)= 0.00006621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02966 0.00013 0.00000 0.00079 0.00071 2.03037 R2 2.03193 0.00037 0.00000 0.00081 0.00070 2.03264 R3 2.61779 0.00039 0.00000 0.00478 0.00471 2.62250 R4 3.95489 -0.00101 0.00000 -0.09878 -0.09883 3.85606 R5 4.62328 -0.00075 0.00000 -0.06919 -0.06916 4.55412 R6 4.76181 -0.00076 0.00000 -0.07674 -0.07671 4.68510 R7 5.13046 -0.00026 0.00000 -0.05980 -0.05978 5.07068 R8 4.62495 -0.00077 0.00000 -0.06915 -0.06912 4.55583 R9 5.30155 -0.00027 0.00000 -0.03931 -0.03925 5.26231 R10 4.76312 -0.00080 0.00000 -0.07755 -0.07752 4.68560 R11 2.03279 0.00018 0.00000 0.00041 0.00041 2.03320 R12 2.61748 0.00043 0.00000 0.00490 0.00482 2.62230 R13 5.12994 -0.00024 0.00000 -0.05959 -0.05959 5.07035 R14 5.30027 -0.00029 0.00000 -0.03971 -0.03965 5.26063 R15 5.12980 -0.00026 0.00000 -0.05969 -0.05968 5.07012 R16 5.29998 -0.00027 0.00000 -0.03899 -0.03893 5.26105 R17 2.03191 0.00035 0.00000 0.00080 0.00070 2.03261 R18 2.02964 0.00010 0.00000 0.00080 0.00073 2.03037 R19 5.12898 -0.00024 0.00000 -0.05944 -0.05944 5.06954 R20 3.95468 -0.00100 0.00000 -0.09873 -0.09878 3.85590 R21 4.76180 -0.00079 0.00000 -0.07711 -0.07707 4.68473 R22 4.62524 -0.00077 0.00000 -0.06908 -0.06905 4.55619 R23 4.76094 -0.00075 0.00000 -0.07640 -0.07637 4.68457 R24 5.29782 -0.00028 0.00000 -0.03924 -0.03918 5.25864 R25 4.62302 -0.00075 0.00000 -0.06900 -0.06898 4.55404 R26 2.02965 0.00010 0.00000 0.00079 0.00071 2.03036 R27 2.03193 0.00035 0.00000 0.00079 0.00069 2.03262 R28 2.61753 0.00044 0.00000 0.00490 0.00482 2.62235 R29 2.03279 0.00018 0.00000 0.00041 0.00041 2.03320 R30 2.61772 0.00038 0.00000 0.00480 0.00472 2.62243 R31 2.03191 0.00037 0.00000 0.00082 0.00072 2.03263 R32 2.02964 0.00013 0.00000 0.00080 0.00073 2.03037 A1 1.99385 0.00000 0.00000 -0.00537 -0.00557 1.98828 A2 2.08181 -0.00002 0.00000 -0.00522 -0.00539 2.07642 A3 2.11987 0.00014 0.00000 0.01788 0.01796 2.13783 A4 1.43100 -0.00004 0.00000 0.00640 0.00634 1.43735 A5 2.08137 -0.00007 0.00000 -0.00502 -0.00516 2.07620 A6 1.49550 -0.00008 0.00000 0.00253 0.00248 1.49799 A7 1.52717 -0.00015 0.00000 0.00263 0.00259 1.52976 A8 2.27798 0.00005 0.00000 0.01360 0.01365 2.29163 A9 2.18912 0.00035 0.00000 0.01844 0.01856 2.20768 A10 1.44698 0.00014 0.00000 0.00602 0.00601 1.45299 A11 0.74320 0.00023 0.00000 0.01123 0.01133 0.75452 A12 0.84414 0.00017 0.00000 0.01131 0.01140 0.85554 A13 0.83437 0.00022 0.00000 0.01181 0.01190 0.84627 A14 2.06126 0.00005 0.00000 -0.00039 -0.00041 2.06085 A15 2.11818 -0.00020 0.00000 -0.00628 -0.00653 2.11165 A16 1.69461 -0.00014 0.00000 -0.00602 -0.00601 1.68861 A17 1.88243 -0.00013 0.00000 -0.00689 -0.00693 1.87550 A18 2.06091 0.00005 0.00000 -0.00036 -0.00038 2.06053 A19 1.90115 0.00008 0.00000 0.00234 0.00234 1.90349 A20 1.51107 0.00004 0.00000 -0.00117 -0.00117 1.50991 A21 1.90036 0.00008 0.00000 0.00246 0.00245 1.90281 A22 1.51030 0.00004 0.00000 -0.00103 -0.00102 1.50928 A23 1.69402 -0.00013 0.00000 -0.00587 -0.00586 1.68816 A24 1.88267 -0.00014 0.00000 -0.00696 -0.00699 1.87568 A25 0.92214 0.00015 0.00000 0.01164 0.01169 0.93383 A26 1.02502 0.00015 0.00000 0.01109 0.01111 1.03613 A27 1.02543 0.00013 0.00000 0.01094 0.01097 1.03640 A28 0.94728 0.00012 0.00000 0.00832 0.00833 0.95560 A29 2.08163 -0.00007 0.00000 -0.00496 -0.00512 2.07651 A30 2.08312 -0.00009 0.00000 -0.00583 -0.00598 2.07714 A31 1.44756 0.00013 0.00000 0.00588 0.00587 1.45343 A32 2.18926 0.00033 0.00000 0.01839 0.01851 2.20777 A33 1.99333 0.00005 0.00000 -0.00506 -0.00528 1.98805 A34 2.27712 0.00007 0.00000 0.01419 0.01424 2.29135 A35 1.52558 -0.00012 0.00000 0.00324 0.00319 1.52877 A36 1.49546 -0.00008 0.00000 0.00294 0.00289 1.49835 A37 1.43019 0.00000 0.00000 0.00652 0.00646 1.43665 A38 2.11870 0.00017 0.00000 0.01788 0.01796 2.13666 A39 0.83458 0.00021 0.00000 0.01177 0.01187 0.84645 A40 0.84390 0.00018 0.00000 0.01139 0.01148 0.85537 A41 0.74325 0.00023 0.00000 0.01114 0.01123 0.75448 A42 0.74312 0.00023 0.00000 0.01120 0.01129 0.75441 A43 0.84381 0.00018 0.00000 0.01141 0.01149 0.85531 A44 2.11868 0.00017 0.00000 0.01783 0.01791 2.13659 A45 1.49528 -0.00008 0.00000 0.00282 0.00278 1.49806 A46 0.83435 0.00021 0.00000 0.01182 0.01191 0.84626 A47 1.42983 0.00000 0.00000 0.00647 0.00642 1.43624 A48 1.52654 -0.00013 0.00000 0.00303 0.00298 1.52952 A49 2.18928 0.00033 0.00000 0.01842 0.01854 2.20782 A50 2.27735 0.00006 0.00000 0.01403 0.01409 2.29143 A51 1.44721 0.00013 0.00000 0.00593 0.00592 1.45313 A52 1.99320 0.00006 0.00000 -0.00495 -0.00517 1.98803 A53 2.08306 -0.00009 0.00000 -0.00582 -0.00596 2.07709 A54 2.08148 -0.00007 0.00000 -0.00497 -0.00512 2.07635 A55 0.92218 0.00015 0.00000 0.01164 0.01168 0.93386 A56 1.02561 0.00013 0.00000 0.01090 0.01093 1.03654 A57 1.90072 0.00008 0.00000 0.00240 0.00240 1.90312 A58 1.69436 -0.00014 0.00000 -0.00598 -0.00597 1.68839 A59 1.02501 0.00015 0.00000 0.01110 0.01112 1.03613 A60 0.94739 0.00011 0.00000 0.00830 0.00831 0.95570 A61 1.51074 0.00004 0.00000 -0.00110 -0.00109 1.50965 A62 1.88255 -0.00013 0.00000 -0.00690 -0.00693 1.87562 A63 1.69440 -0.00013 0.00000 -0.00593 -0.00592 1.68847 A64 1.90030 0.00008 0.00000 0.00246 0.00246 1.90276 A65 1.88280 -0.00014 0.00000 -0.00699 -0.00703 1.87578 A66 1.51008 0.00004 0.00000 -0.00103 -0.00102 1.50906 A67 2.06101 0.00005 0.00000 -0.00038 -0.00041 2.06061 A68 2.11816 -0.00020 0.00000 -0.00627 -0.00652 2.11165 A69 2.06114 0.00005 0.00000 -0.00037 -0.00039 2.06075 A70 0.83452 0.00022 0.00000 0.01178 0.01188 0.84640 A71 0.84424 0.00016 0.00000 0.01129 0.01138 0.85561 A72 1.44723 0.00014 0.00000 0.00598 0.00597 1.45320 A73 2.27743 0.00006 0.00000 0.01382 0.01387 2.29130 A74 0.74332 0.00023 0.00000 0.01117 0.01126 0.75458 A75 2.18890 0.00035 0.00000 0.01844 0.01856 2.20746 A76 1.52600 -0.00014 0.00000 0.00289 0.00285 1.52885 A77 1.43172 -0.00004 0.00000 0.00638 0.00633 1.43805 A78 1.49537 -0.00007 0.00000 0.00270 0.00265 1.49802 A79 2.12027 0.00014 0.00000 0.01786 0.01795 2.13822 A80 2.08157 -0.00007 0.00000 -0.00504 -0.00519 2.07638 A81 2.08185 -0.00002 0.00000 -0.00524 -0.00541 2.07644 A82 1.99401 0.00000 0.00000 -0.00547 -0.00566 1.98835 D1 2.89057 -0.00008 0.00000 -0.01314 -0.01310 2.87747 D2 -0.56724 -0.00041 0.00000 -0.03835 -0.03825 -0.60549 D3 -1.37049 -0.00005 0.00000 -0.01428 -0.01423 -1.38472 D4 -1.72165 -0.00008 0.00000 -0.01843 -0.01840 -1.74005 D5 0.29706 0.00010 0.00000 0.01963 0.01962 0.31668 D6 3.12244 -0.00023 0.00000 -0.00558 -0.00553 3.11691 D7 2.31919 0.00013 0.00000 0.01849 0.01848 2.33768 D8 1.96803 0.00009 0.00000 0.01434 0.01432 1.98235 D9 -1.61758 0.00010 0.00000 0.00484 0.00483 -1.61275 D10 1.20780 -0.00024 0.00000 -0.02038 -0.02032 1.18748 D11 0.40455 0.00012 0.00000 0.00370 0.00370 0.40825 D12 0.05339 0.00009 0.00000 -0.00046 -0.00047 0.05292 D13 -2.02246 -0.00003 0.00000 0.00119 0.00118 -2.02127 D14 0.80292 -0.00036 0.00000 -0.02403 -0.02397 0.77895 D15 -0.00033 0.00000 0.00000 0.00005 0.00005 -0.00028 D16 -0.35149 -0.00003 0.00000 -0.00411 -0.00412 -0.35560 D17 -2.54722 0.00000 0.00000 0.00210 0.00212 -2.54510 D18 -3.00425 -0.00002 0.00000 0.00090 0.00091 -3.00334 D19 1.99475 -0.00008 0.00000 -0.00186 -0.00187 1.99288 D20 -2.14229 -0.00006 0.00000 -0.00431 -0.00435 -2.14663 D21 -0.40430 0.00005 0.00000 0.00630 0.00637 -0.39793 D22 -0.86132 0.00004 0.00000 0.00510 0.00516 -0.85617 D23 -2.14551 -0.00002 0.00000 0.00235 0.00237 -2.14314 D24 0.00064 0.00000 0.00000 -0.00010 -0.00010 0.00054 D25 -2.07840 0.00011 0.00000 0.00347 0.00349 -2.07491 D26 -2.53543 0.00010 0.00000 0.00227 0.00229 -2.53315 D27 2.46357 0.00004 0.00000 -0.00049 -0.00050 2.46307 D28 -1.67347 0.00006 0.00000 -0.00294 -0.00297 -1.67644 D29 -3.09781 -0.00002 0.00000 -0.00106 -0.00108 -3.09889 D30 2.72835 -0.00003 0.00000 -0.00226 -0.00229 2.72606 D31 1.44417 -0.00010 0.00000 -0.00501 -0.00508 1.43909 D32 -2.69287 -0.00008 0.00000 -0.00746 -0.00755 -2.70042 D33 -2.02097 -0.00012 0.00000 -0.00293 -0.00296 -2.02394 D34 -3.12210 0.00022 0.00000 0.00500 0.00495 -3.11715 D35 0.56562 0.00041 0.00000 0.03833 0.03822 0.60385 D36 -0.80315 0.00036 0.00000 0.02408 0.02403 -0.77912 D37 -1.20946 0.00025 0.00000 0.02069 0.02064 -1.18882 D38 -0.29666 -0.00011 0.00000 -0.02021 -0.02020 -0.31686 D39 -2.89212 0.00008 0.00000 0.01312 0.01307 -2.87905 D40 2.02229 0.00003 0.00000 -0.00113 -0.00113 2.02117 D41 1.61598 -0.00008 0.00000 -0.00452 -0.00452 1.61146 D42 -2.31921 -0.00014 0.00000 -0.01905 -0.01904 -2.33825 D43 1.36851 0.00005 0.00000 0.01428 0.01424 1.38275 D44 -0.00026 0.00000 0.00000 0.00004 0.00004 -0.00022 D45 -0.40657 -0.00011 0.00000 -0.00335 -0.00335 -0.40992 D46 -1.96855 -0.00010 0.00000 -0.01472 -0.01470 -1.98326 D47 1.71917 0.00009 0.00000 0.01861 0.01857 1.73774 D48 0.35040 0.00004 0.00000 0.00437 0.00437 0.35477 D49 -0.05592 -0.00007 0.00000 0.00098 0.00098 -0.05493 D50 2.46386 0.00003 0.00000 -0.00076 -0.00077 2.46310 D51 1.44440 -0.00011 0.00000 -0.00518 -0.00524 1.43915 D52 1.99477 -0.00008 0.00000 -0.00203 -0.00204 1.99273 D53 -2.14538 -0.00002 0.00000 0.00233 0.00235 -2.14302 D54 -1.67344 0.00005 0.00000 -0.00317 -0.00320 -1.67664 D55 -2.69290 -0.00008 0.00000 -0.00758 -0.00767 -2.70058 D56 -2.14253 -0.00005 0.00000 -0.00444 -0.00447 -2.14701 D57 0.00051 0.00000 0.00000 -0.00008 -0.00008 0.00043 D58 -2.07834 0.00011 0.00000 0.00324 0.00327 -2.07507 D59 -3.09781 -0.00002 0.00000 -0.00118 -0.00121 -3.09901 D60 -2.54744 0.00001 0.00000 0.00197 0.00199 -2.54544 D61 -0.40440 0.00006 0.00000 0.00633 0.00639 -0.39801 D62 -2.53548 0.00010 0.00000 0.00215 0.00217 -2.53331 D63 2.72824 -0.00003 0.00000 -0.00227 -0.00230 2.72593 D64 -3.00458 0.00000 0.00000 0.00088 0.00090 -3.00368 D65 -0.86154 0.00005 0.00000 0.00524 0.00529 -0.85625 D66 -0.92271 0.00025 0.00000 0.01271 0.01283 -0.90988 D67 2.69266 0.00008 0.00000 0.00742 0.00751 2.70017 D68 1.67320 -0.00006 0.00000 0.00297 0.00301 1.67621 D69 0.00064 0.00000 0.00000 -0.00010 -0.00010 0.00054 D70 2.14386 0.00006 0.00000 0.00413 0.00417 2.14803 D71 -1.44425 0.00009 0.00000 0.00496 0.00502 -1.43923 D72 -2.46371 -0.00004 0.00000 0.00050 0.00051 -2.46319 D73 2.14692 0.00002 0.00000 -0.00257 -0.00259 2.14433 D74 -1.99305 0.00008 0.00000 0.00166 0.00168 -1.99137 D75 3.09638 0.00002 0.00000 0.00121 0.00124 3.09762 D76 2.07693 -0.00011 0.00000 -0.00324 -0.00327 2.07366 D77 0.40437 -0.00005 0.00000 -0.00631 -0.00638 0.39799 D78 2.54759 0.00001 0.00000 -0.00208 -0.00211 2.54548 D79 -2.72989 0.00003 0.00000 0.00242 0.00245 -2.72743 D80 2.53384 -0.00010 0.00000 -0.00203 -0.00205 2.53179 D81 0.86128 -0.00004 0.00000 -0.00510 -0.00516 0.85613 D82 3.00450 0.00002 0.00000 -0.00088 -0.00089 3.00361 D83 0.40432 -0.00006 0.00000 -0.00631 -0.00638 0.39794 D84 0.86135 -0.00005 0.00000 -0.00521 -0.00526 0.85608 D85 0.00051 0.00000 0.00000 -0.00008 -0.00008 0.00043 D86 2.14637 0.00002 0.00000 -0.00249 -0.00252 2.14386 D87 2.54780 -0.00001 0.00000 -0.00192 -0.00195 2.54585 D88 3.00483 0.00000 0.00000 -0.00082 -0.00084 3.00399 D89 2.14399 0.00005 0.00000 0.00431 0.00435 2.14834 D90 -1.99333 0.00007 0.00000 0.00190 0.00191 -1.99142 D91 3.09636 0.00002 0.00000 0.00135 0.00137 3.09773 D92 -2.72980 0.00003 0.00000 0.00245 0.00248 -2.72731 D93 2.69255 0.00008 0.00000 0.00758 0.00767 2.70022 D94 -1.44477 0.00010 0.00000 0.00517 0.00523 -1.43954 D95 2.07686 -0.00011 0.00000 -0.00301 -0.00304 2.07381 D96 2.53389 -0.00010 0.00000 -0.00191 -0.00193 2.53196 D97 1.67305 -0.00005 0.00000 0.00322 0.00325 1.67630 D98 -2.46427 -0.00003 0.00000 0.00081 0.00082 -2.46345 D99 -2.02226 -0.00011 0.00000 -0.00274 -0.00277 -2.02503 D100 -0.92168 0.00025 0.00000 0.01257 0.01269 -0.90898 D101 0.40475 0.00011 0.00000 0.00356 0.00356 0.40831 D102 0.05376 0.00007 0.00000 -0.00073 -0.00073 0.05303 D103 -1.61707 0.00008 0.00000 0.00463 0.00463 -1.61244 D104 1.20821 -0.00025 0.00000 -0.02057 -0.02051 1.18770 D105 -0.00026 0.00000 0.00000 0.00004 0.00004 -0.00022 D106 -0.35125 -0.00004 0.00000 -0.00425 -0.00425 -0.35550 D107 -2.02207 -0.00003 0.00000 0.00111 0.00110 -2.02097 D108 0.80320 -0.00036 0.00000 -0.02409 -0.02403 0.77917 D109 -1.36978 -0.00005 0.00000 -0.01404 -0.01399 -1.38377 D110 -1.72077 -0.00009 0.00000 -0.01832 -0.01828 -1.73905 D111 2.89159 -0.00008 0.00000 -0.01297 -0.01293 2.87867 D112 -0.56632 -0.00041 0.00000 -0.03817 -0.03806 -0.60438 D113 2.31869 0.00013 0.00000 0.01897 0.01896 2.33764 D114 1.96770 0.00009 0.00000 0.01468 0.01467 1.98236 D115 0.29687 0.00010 0.00000 0.02004 0.02002 0.31689 D116 3.12215 -0.00023 0.00000 -0.00516 -0.00511 3.11703 D117 -0.00033 0.00000 0.00000 0.00005 0.00005 -0.00028 D118 -0.40653 -0.00012 0.00000 -0.00348 -0.00348 -0.41001 D119 -2.31942 -0.00013 0.00000 -0.01863 -0.01862 -2.33804 D120 1.36940 0.00005 0.00000 0.01448 0.01444 1.38384 D121 0.35050 0.00004 0.00000 0.00425 0.00426 0.35476 D122 -0.05570 -0.00008 0.00000 0.00072 0.00073 -0.05497 D123 -1.96859 -0.00010 0.00000 -0.01443 -0.01441 -1.98300 D124 1.72023 0.00009 0.00000 0.01869 0.01865 1.73888 D125 -0.80323 0.00036 0.00000 0.02408 0.02402 -0.77921 D126 -1.20943 0.00024 0.00000 0.02055 0.02049 -1.18894 D127 -3.12232 0.00023 0.00000 0.00540 0.00535 -3.11697 D128 0.56650 0.00041 0.00000 0.03851 0.03841 0.60491 D129 2.02203 0.00003 0.00000 -0.00112 -0.00112 2.02091 D130 1.61582 -0.00009 0.00000 -0.00465 -0.00465 1.61118 D131 -0.29707 -0.00011 0.00000 -0.01980 -0.01979 -0.31686 D132 -2.89143 0.00008 0.00000 0.01331 0.01327 -2.87816 Item Value Threshold Converged? Maximum Force 0.001006 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.048347 0.001800 NO RMS Displacement 0.008738 0.001200 NO Predicted change in Energy=-7.041718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992502 1.207342 0.239509 2 1 0 -0.860185 1.279954 1.303281 3 1 0 -1.313295 2.123619 -0.223628 4 6 0 -1.403274 -0.000869 -0.305824 5 1 0 -1.768647 -0.001550 -1.317807 6 6 0 -0.990804 -1.208134 0.240055 7 1 0 -1.310296 -2.125259 -0.222273 8 1 0 -0.856701 -1.280351 1.303628 9 6 0 0.991025 1.208275 -0.239459 10 1 0 0.857581 1.281164 -1.303065 11 1 0 1.310601 2.125017 0.223578 12 6 0 1.403220 0.000634 0.305856 13 1 0 1.768327 0.000621 1.317938 14 6 0 0.992333 -1.207187 -0.240167 15 1 0 1.312850 -2.123864 0.222360 16 1 0 0.859633 -1.279084 -1.303941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074426 0.000000 3 H 1.075625 1.802368 0.000000 4 C 1.387766 2.127128 2.127980 0.000000 5 H 2.118739 3.055758 2.433293 1.075922 0.000000 6 C 2.415476 2.708892 3.379287 1.387661 2.118447 7 H 3.379417 3.758376 4.248879 2.128065 2.433191 8 H 2.709133 2.560308 3.758723 2.127475 3.055961 9 C 2.040537 2.410843 2.479515 2.683114 3.200360 10 H 2.409936 3.121500 2.566635 2.783804 2.922781 11 H 2.479247 2.567528 2.661734 3.487803 4.047212 12 C 2.683287 2.784694 3.488104 2.872379 3.563289 13 H 3.200212 2.923351 4.047214 3.563096 4.411047 14 C 3.162216 3.464092 4.050983 2.682992 3.199669 15 H 4.051157 4.180485 5.013647 3.487609 4.046227 16 H 3.463374 4.037829 4.179364 2.784030 2.922352 6 7 8 9 10 6 C 0.000000 7 H 1.075612 0.000000 8 H 1.074424 1.802219 0.000000 9 C 3.161742 4.050781 3.462437 0.000000 10 H 3.463286 4.179895 4.036703 1.074420 0.000000 11 H 4.050510 5.013255 4.178544 1.075614 1.802208 12 C 2.682685 3.487336 2.782753 1.387685 2.127465 13 H 3.199332 4.045928 2.920935 2.118516 3.055962 14 C 2.040453 2.478967 2.409893 2.415463 2.709207 15 H 2.479052 2.660563 2.566633 3.379349 3.758777 16 H 2.411032 2.567997 3.121734 2.708753 2.560249 11 12 13 14 15 11 H 0.000000 12 C 2.127992 0.000000 13 H 2.433145 1.075924 0.000000 14 C 3.379339 1.387733 2.118646 0.000000 15 H 4.248881 2.128058 2.433348 1.075620 0.000000 16 H 3.758269 2.127114 3.055752 1.074427 1.802402 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 -0.990697 1.205603 0.255151 2 1 0 -0.841675 1.278522 1.316690 3 1 0 -1.320391 2.121284 -0.202887 4 6 0 -1.407935 -0.003364 -0.283557 5 1 0 -1.789289 -0.004756 -1.289626 6 6 0 -0.984754 -1.209866 0.255772 7 1 0 -1.309920 -2.127582 -0.201399 8 1 0 -0.833695 -1.281773 1.317090 9 6 0 0.984991 1.209980 -0.255175 10 1 0 0.834589 1.282560 -1.316537 11 1 0 1.310252 2.127312 0.202703 12 6 0 1.407888 0.003101 0.283595 13 1 0 1.788979 0.003799 1.289766 14 6 0 0.990523 -1.205476 -0.255802 15 1 0 1.319934 -2.121557 0.201630 16 1 0 0.841117 -1.277681 -1.317337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5789766 4.0036525 2.4593971 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3697849397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619200433 A.U. after 10 cycles Convg = 0.7052D-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 0.001207944 -0.000412167 -0.000184305 2 1 0.000374960 -0.000025301 -0.000260724 3 1 0.000656401 0.000276879 -0.000242665 4 6 -0.001861208 0.000023842 -0.000450030 5 1 -0.000221356 0.000015700 0.000039914 6 6 0.001325234 0.000258384 -0.000202238 7 1 0.000613515 -0.000263637 -0.000261935 8 1 0.000275927 0.000081955 -0.000252107 9 6 -0.001317206 -0.000269795 0.000186093 10 1 -0.000286643 -0.000084128 0.000247392 11 1 -0.000632174 0.000270529 0.000259468 12 6 0.001862919 -0.000015263 0.000452445 13 1 0.000227697 -0.000005116 -0.000042598 14 6 -0.001221826 0.000397451 0.000206524 15 1 -0.000631178 -0.000269338 0.000240659 16 1 -0.000373003 0.000020006 0.000264106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862919 RMS 0.000601651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000374948 RMS 0.000125099 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 --- -0.02298 0.00669 0.01746 0.01888 0.02043 Eigenvalues --- 0.02405 0.03251 0.03719 0.03731 0.04006 Eigenvalues --- 0.04163 0.04191 0.04435 0.04887 0.04948 Eigenvalues --- 0.04974 0.05183 0.05763 0.05969 0.06131 Eigenvalues --- 0.06780 0.06788 0.06799 0.09592 0.10199 Eigenvalues --- 0.10304 0.10555 0.12735 0.24796 0.24931 Eigenvalues --- 0.25071 0.26260 0.27022 0.27566 0.28033 Eigenvalues --- 0.28275 0.31764 0.32371 0.32538 0.33118 Eigenvalues --- 0.36473 0.36476 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R6 R21 1 0.31368 -0.31355 0.23659 -0.23647 0.23614 R10 R25 R5 R22 R8 1 -0.23606 0.16390 -0.16368 0.16091 -0.16062 RFO step: Lambda0=1.585485736D-11 Lambda=-1.64610691D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00397865 RMS(Int)= 0.00002276 Iteration 2 RMS(Cart)= 0.00001409 RMS(Int)= 0.00001585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03037 0.00000 0.00000 0.00001 -0.00001 2.03036 R2 2.03264 0.00023 0.00000 0.00042 0.00039 2.03302 R3 2.62250 0.00016 0.00000 0.00271 0.00271 2.62521 R4 3.85606 -0.00026 0.00000 -0.04096 -0.04098 3.81508 R5 4.55412 -0.00035 0.00000 -0.03212 -0.03212 4.52200 R6 4.68510 -0.00030 0.00000 -0.03454 -0.03453 4.65056 R7 5.07068 0.00017 0.00000 -0.02093 -0.02093 5.04974 R8 4.55583 -0.00037 0.00000 -0.03259 -0.03259 4.52325 R9 5.26231 -0.00004 0.00000 -0.01667 -0.01665 5.24566 R10 4.68560 -0.00033 0.00000 -0.03506 -0.03506 4.65055 R11 2.03320 0.00004 0.00000 0.00011 0.00011 2.03331 R12 2.62230 0.00020 0.00000 0.00281 0.00281 2.62511 R13 5.07035 0.00018 0.00000 -0.02070 -0.02070 5.04965 R14 5.26063 -0.00004 0.00000 -0.01638 -0.01636 5.24427 R15 5.07012 0.00017 0.00000 -0.02083 -0.02083 5.04929 R16 5.26105 -0.00004 0.00000 -0.01645 -0.01643 5.24462 R17 2.03261 0.00022 0.00000 0.00041 0.00038 2.03300 R18 2.03037 -0.00003 0.00000 0.00002 0.00000 2.03037 R19 5.06954 0.00018 0.00000 -0.02055 -0.02055 5.04899 R20 3.85590 -0.00026 0.00000 -0.04090 -0.04092 3.81498 R21 4.68473 -0.00032 0.00000 -0.03473 -0.03473 4.65000 R22 4.55619 -0.00037 0.00000 -0.03258 -0.03258 4.52361 R23 4.68457 -0.00030 0.00000 -0.03428 -0.03428 4.65029 R24 5.25864 -0.00003 0.00000 -0.01603 -0.01601 5.24264 R25 4.55404 -0.00035 0.00000 -0.03203 -0.03203 4.52201 R26 2.03036 -0.00003 0.00000 0.00002 0.00000 2.03036 R27 2.03262 0.00022 0.00000 0.00041 0.00038 2.03300 R28 2.62235 0.00019 0.00000 0.00280 0.00280 2.62515 R29 2.03320 0.00004 0.00000 0.00011 0.00011 2.03331 R30 2.62243 0.00016 0.00000 0.00272 0.00272 2.62516 R31 2.03263 0.00023 0.00000 0.00042 0.00039 2.03302 R32 2.03037 0.00000 0.00000 0.00001 -0.00001 2.03036 A1 1.98828 0.00001 0.00000 -0.00212 -0.00214 1.98614 A2 2.07642 0.00009 0.00000 -0.00210 -0.00212 2.07430 A3 2.13783 -0.00005 0.00000 0.00571 0.00573 2.14356 A4 1.43735 -0.00013 0.00000 0.00068 0.00066 1.43801 A5 2.07620 -0.00007 0.00000 -0.00147 -0.00149 2.07471 A6 1.49799 -0.00013 0.00000 -0.00046 -0.00047 1.49752 A7 1.52976 -0.00019 0.00000 -0.00163 -0.00164 1.52812 A8 2.29163 -0.00013 0.00000 0.00340 0.00340 2.29503 A9 2.20768 0.00025 0.00000 0.01000 0.01004 2.21771 A10 1.45299 0.00020 0.00000 0.00453 0.00454 1.45753 A11 0.75452 0.00011 0.00000 0.00534 0.00537 0.75989 A12 0.85554 0.00005 0.00000 0.00466 0.00467 0.86021 A13 0.84627 0.00007 0.00000 0.00515 0.00516 0.85143 A14 2.06085 0.00009 0.00000 0.00016 0.00016 2.06101 A15 2.11165 -0.00025 0.00000 -0.00437 -0.00444 2.10722 A16 1.68861 -0.00020 0.00000 -0.00454 -0.00454 1.68407 A17 1.87550 -0.00016 0.00000 -0.00477 -0.00478 1.87072 A18 2.06053 0.00009 0.00000 0.00030 0.00029 2.06082 A19 1.90349 0.00008 0.00000 0.00181 0.00181 1.90530 A20 1.50991 0.00009 0.00000 0.00050 0.00050 1.51041 A21 1.90281 0.00009 0.00000 0.00198 0.00198 1.90479 A22 1.50928 0.00009 0.00000 0.00065 0.00065 1.50993 A23 1.68816 -0.00019 0.00000 -0.00438 -0.00438 1.68377 A24 1.87568 -0.00017 0.00000 -0.00484 -0.00485 1.87083 A25 0.93383 -0.00004 0.00000 0.00395 0.00394 0.93777 A26 1.03613 -0.00001 0.00000 0.00401 0.00401 1.04014 A27 1.03640 -0.00002 0.00000 0.00384 0.00384 1.04024 A28 0.95560 0.00001 0.00000 0.00309 0.00309 0.95869 A29 2.07651 -0.00007 0.00000 -0.00148 -0.00150 2.07501 A30 2.07714 0.00004 0.00000 -0.00262 -0.00264 2.07450 A31 1.45343 0.00019 0.00000 0.00438 0.00439 1.45781 A32 2.20777 0.00023 0.00000 0.00991 0.00994 2.21771 A33 1.98805 0.00005 0.00000 -0.00190 -0.00192 1.98613 A34 2.29135 -0.00012 0.00000 0.00375 0.00375 2.29511 A35 1.52877 -0.00017 0.00000 -0.00119 -0.00121 1.52757 A36 1.49835 -0.00014 0.00000 -0.00028 -0.00030 1.49806 A37 1.43665 -0.00010 0.00000 0.00102 0.00100 1.43765 A38 2.13666 -0.00001 0.00000 0.00604 0.00606 2.14273 A39 0.84645 0.00006 0.00000 0.00510 0.00511 0.85156 A40 0.85537 0.00006 0.00000 0.00475 0.00477 0.86014 A41 0.75448 0.00011 0.00000 0.00531 0.00534 0.75982 A42 0.75441 0.00011 0.00000 0.00536 0.00538 0.75979 A43 0.85531 0.00006 0.00000 0.00477 0.00479 0.86009 A44 2.13659 -0.00002 0.00000 0.00603 0.00605 2.14265 A45 1.49806 -0.00014 0.00000 -0.00034 -0.00035 1.49770 A46 0.84626 0.00006 0.00000 0.00514 0.00516 0.85142 A47 1.43624 -0.00010 0.00000 0.00103 0.00101 1.43725 A48 1.52952 -0.00017 0.00000 -0.00137 -0.00139 1.52813 A49 2.20782 0.00024 0.00000 0.00993 0.00997 2.21779 A50 2.29143 -0.00012 0.00000 0.00365 0.00365 2.29509 A51 1.45313 0.00019 0.00000 0.00444 0.00444 1.45757 A52 1.98803 0.00005 0.00000 -0.00186 -0.00188 1.98615 A53 2.07709 0.00004 0.00000 -0.00259 -0.00261 2.07448 A54 2.07635 -0.00007 0.00000 -0.00146 -0.00149 2.07487 A55 0.93386 -0.00004 0.00000 0.00394 0.00393 0.93779 A56 1.03654 -0.00003 0.00000 0.00381 0.00381 1.04035 A57 1.90312 0.00009 0.00000 0.00192 0.00192 1.90504 A58 1.68839 -0.00020 0.00000 -0.00450 -0.00450 1.68389 A59 1.03613 -0.00001 0.00000 0.00401 0.00401 1.04014 A60 0.95570 0.00001 0.00000 0.00307 0.00307 0.95877 A61 1.50965 0.00009 0.00000 0.00058 0.00058 1.51024 A62 1.87562 -0.00016 0.00000 -0.00478 -0.00478 1.87083 A63 1.68847 -0.00019 0.00000 -0.00444 -0.00444 1.68403 A64 1.90276 0.00009 0.00000 0.00193 0.00193 1.90468 A65 1.87578 -0.00017 0.00000 -0.00487 -0.00488 1.87089 A66 1.50906 0.00009 0.00000 0.00063 0.00064 1.50969 A67 2.06061 0.00009 0.00000 0.00027 0.00026 2.06087 A68 2.11165 -0.00025 0.00000 -0.00436 -0.00443 2.10722 A69 2.06075 0.00009 0.00000 0.00019 0.00018 2.06093 A70 0.84640 0.00007 0.00000 0.00511 0.00513 0.85153 A71 0.85561 0.00005 0.00000 0.00463 0.00465 0.86026 A72 1.45320 0.00020 0.00000 0.00450 0.00450 1.45770 A73 2.29130 -0.00012 0.00000 0.00354 0.00355 2.29485 A74 0.75458 0.00011 0.00000 0.00530 0.00533 0.75991 A75 2.20746 0.00025 0.00000 0.01001 0.01004 2.21750 A76 1.52885 -0.00018 0.00000 -0.00141 -0.00142 1.52742 A77 1.43805 -0.00013 0.00000 0.00062 0.00060 1.43865 A78 1.49802 -0.00013 0.00000 -0.00035 -0.00036 1.49766 A79 2.13822 -0.00005 0.00000 0.00566 0.00568 2.14390 A80 2.07638 -0.00007 0.00000 -0.00150 -0.00152 2.07486 A81 2.07644 0.00009 0.00000 -0.00212 -0.00214 2.07430 A82 1.98835 0.00001 0.00000 -0.00217 -0.00219 1.98616 D1 2.87747 0.00001 0.00000 -0.00416 -0.00416 2.87331 D2 -0.60549 -0.00020 0.00000 -0.01695 -0.01691 -0.62241 D3 -1.38472 0.00002 0.00000 -0.00468 -0.00467 -1.38940 D4 -1.74005 0.00006 0.00000 -0.00603 -0.00603 -1.74608 D5 0.31668 -0.00006 0.00000 0.00706 0.00707 0.32375 D6 3.11691 -0.00026 0.00000 -0.00572 -0.00569 3.11122 D7 2.33768 -0.00004 0.00000 0.00655 0.00655 2.34423 D8 1.98235 -0.00001 0.00000 0.00519 0.00519 1.98754 D9 -1.61275 0.00008 0.00000 0.00232 0.00231 -1.61043 D10 1.18748 -0.00012 0.00000 -0.01047 -0.01044 1.17704 D11 0.40825 0.00009 0.00000 0.00180 0.00180 0.41005 D12 0.05292 0.00013 0.00000 0.00044 0.00044 0.05336 D13 -2.02127 -0.00001 0.00000 0.00056 0.00056 -2.02072 D14 0.77895 -0.00022 0.00000 -0.01223 -0.01220 0.76675 D15 -0.00028 0.00000 0.00000 0.00004 0.00004 -0.00024 D16 -0.35560 0.00004 0.00000 -0.00131 -0.00131 -0.35692 D17 -2.54510 -0.00004 0.00000 -0.00063 -0.00063 -2.54574 D18 -3.00334 -0.00004 0.00000 -0.00115 -0.00115 -3.00449 D19 1.99288 -0.00008 0.00000 -0.00261 -0.00262 1.99026 D20 -2.14663 -0.00005 0.00000 -0.00389 -0.00391 -2.15054 D21 -0.39793 0.00000 0.00000 0.00317 0.00319 -0.39474 D22 -0.85617 0.00000 0.00000 0.00266 0.00267 -0.85349 D23 -2.14314 -0.00004 0.00000 0.00120 0.00121 -2.14193 D24 0.00054 0.00000 0.00000 -0.00009 -0.00009 0.00045 D25 -2.07491 0.00008 0.00000 0.00220 0.00221 -2.07270 D26 -2.53315 0.00008 0.00000 0.00169 0.00169 -2.53146 D27 2.46307 0.00004 0.00000 0.00023 0.00022 2.46329 D28 -1.67644 0.00008 0.00000 -0.00106 -0.00107 -1.67751 D29 -3.09889 -0.00001 0.00000 -0.00055 -0.00057 -3.09946 D30 2.72606 -0.00001 0.00000 -0.00107 -0.00108 2.72498 D31 1.43909 -0.00005 0.00000 -0.00253 -0.00255 1.43654 D32 -2.70042 -0.00002 0.00000 -0.00381 -0.00384 -2.70426 D33 -2.02394 -0.00010 0.00000 -0.00232 -0.00232 -2.02625 D34 -3.11715 0.00026 0.00000 0.00545 0.00542 -3.11172 D35 0.60385 0.00020 0.00000 0.01721 0.01718 0.62103 D36 -0.77912 0.00022 0.00000 0.01228 0.01225 -0.76687 D37 -1.18882 0.00014 0.00000 0.01076 0.01074 -1.17808 D38 -0.31686 0.00005 0.00000 -0.00736 -0.00736 -0.32422 D39 -2.87905 0.00000 0.00000 0.00440 0.00440 -2.87465 D40 2.02117 0.00001 0.00000 -0.00052 -0.00053 2.02064 D41 1.61146 -0.00007 0.00000 -0.00204 -0.00204 1.60942 D42 -2.33825 0.00004 0.00000 -0.00680 -0.00680 -2.34505 D43 1.38275 -0.00001 0.00000 0.00496 0.00495 1.38770 D44 -0.00022 0.00000 0.00000 0.00003 0.00003 -0.00019 D45 -0.40992 -0.00008 0.00000 -0.00149 -0.00148 -0.41141 D46 -1.98326 0.00001 0.00000 -0.00532 -0.00532 -1.98858 D47 1.73774 -0.00004 0.00000 0.00644 0.00644 1.74417 D48 0.35477 -0.00003 0.00000 0.00151 0.00151 0.35628 D49 -0.05493 -0.00011 0.00000 -0.00001 0.00000 -0.05494 D50 2.46310 0.00003 0.00000 0.00001 0.00001 2.46310 D51 1.43915 -0.00006 0.00000 -0.00271 -0.00273 1.43642 D52 1.99273 -0.00008 0.00000 -0.00275 -0.00276 1.98997 D53 -2.14302 -0.00004 0.00000 0.00108 0.00109 -2.14193 D54 -1.67664 0.00007 0.00000 -0.00114 -0.00115 -1.67779 D55 -2.70058 -0.00002 0.00000 -0.00386 -0.00389 -2.70447 D56 -2.14701 -0.00004 0.00000 -0.00390 -0.00391 -2.15092 D57 0.00043 0.00000 0.00000 -0.00007 -0.00006 0.00036 D58 -2.07507 0.00008 0.00000 0.00212 0.00213 -2.07295 D59 -3.09901 -0.00001 0.00000 -0.00060 -0.00061 -3.09963 D60 -2.54544 -0.00004 0.00000 -0.00064 -0.00064 -2.54608 D61 -0.39801 0.00001 0.00000 0.00319 0.00321 -0.39480 D62 -2.53331 0.00008 0.00000 0.00167 0.00167 -2.53164 D63 2.72593 -0.00001 0.00000 -0.00105 -0.00107 2.72486 D64 -3.00368 -0.00003 0.00000 -0.00109 -0.00110 -3.00478 D65 -0.85625 0.00001 0.00000 0.00274 0.00275 -0.85349 D66 -0.90988 0.00012 0.00000 0.00568 0.00570 -0.90418 D67 2.70017 0.00002 0.00000 0.00381 0.00384 2.70401 D68 1.67621 -0.00008 0.00000 0.00108 0.00110 1.67730 D69 0.00054 0.00000 0.00000 -0.00009 -0.00009 0.00045 D70 2.14803 0.00004 0.00000 0.00371 0.00373 2.15175 D71 -1.43923 0.00005 0.00000 0.00250 0.00252 -1.43671 D72 -2.46319 -0.00004 0.00000 -0.00022 -0.00022 -2.46341 D73 2.14433 0.00003 0.00000 -0.00139 -0.00140 2.14292 D74 -1.99137 0.00008 0.00000 0.00240 0.00241 -1.98896 D75 3.09762 0.00002 0.00000 0.00071 0.00072 3.09834 D76 2.07366 -0.00008 0.00000 -0.00201 -0.00202 2.07164 D77 0.39799 0.00000 0.00000 -0.00318 -0.00320 0.39479 D78 2.54548 0.00004 0.00000 0.00061 0.00061 2.54609 D79 -2.72743 0.00001 0.00000 0.00124 0.00125 -2.72618 D80 2.53179 -0.00008 0.00000 -0.00148 -0.00149 2.53030 D81 0.85613 0.00000 0.00000 -0.00266 -0.00267 0.85345 D82 3.00361 0.00004 0.00000 0.00114 0.00114 3.00475 D83 0.39794 -0.00001 0.00000 -0.00318 -0.00320 0.39474 D84 0.85608 -0.00001 0.00000 -0.00271 -0.00273 0.85335 D85 0.00043 0.00000 0.00000 -0.00007 -0.00006 0.00036 D86 2.14386 0.00004 0.00000 -0.00122 -0.00123 2.14262 D87 2.54585 0.00004 0.00000 0.00062 0.00062 2.54647 D88 3.00399 0.00003 0.00000 0.00109 0.00109 3.00509 D89 2.14834 0.00004 0.00000 0.00374 0.00376 2.15210 D90 -1.99142 0.00008 0.00000 0.00258 0.00259 -1.98883 D91 3.09773 0.00001 0.00000 0.00076 0.00078 3.09851 D92 -2.72731 0.00001 0.00000 0.00123 0.00125 -2.72607 D93 2.70022 0.00002 0.00000 0.00388 0.00391 2.70413 D94 -1.43954 0.00006 0.00000 0.00272 0.00274 -1.43680 D95 2.07381 -0.00007 0.00000 -0.00193 -0.00193 2.07188 D96 2.53196 -0.00008 0.00000 -0.00146 -0.00146 2.53049 D97 1.67630 -0.00007 0.00000 0.00119 0.00120 1.67750 D98 -2.46345 -0.00003 0.00000 0.00003 0.00003 -2.46342 D99 -2.02503 -0.00010 0.00000 -0.00215 -0.00216 -2.02719 D100 -0.90898 0.00012 0.00000 0.00555 0.00557 -0.90341 D101 0.40831 0.00008 0.00000 0.00170 0.00170 0.41001 D102 0.05303 0.00011 0.00000 0.00027 0.00026 0.05329 D103 -1.61244 0.00007 0.00000 0.00217 0.00217 -1.61027 D104 1.18770 -0.00014 0.00000 -0.01062 -0.01060 1.17710 D105 -0.00022 0.00000 0.00000 0.00003 0.00003 -0.00019 D106 -0.35550 0.00003 0.00000 -0.00140 -0.00140 -0.35691 D107 -2.02097 -0.00001 0.00000 0.00050 0.00050 -2.02047 D108 0.77917 -0.00022 0.00000 -0.01229 -0.01226 0.76691 D109 -1.38377 0.00001 0.00000 -0.00479 -0.00479 -1.38856 D110 -1.73905 0.00005 0.00000 -0.00622 -0.00622 -1.74527 D111 2.87867 0.00000 0.00000 -0.00432 -0.00432 2.87435 D112 -0.60438 -0.00020 0.00000 -0.01711 -0.01708 -0.62146 D113 2.33764 -0.00004 0.00000 0.00679 0.00679 2.34443 D114 1.98236 -0.00001 0.00000 0.00535 0.00535 1.98771 D115 0.31689 -0.00006 0.00000 0.00725 0.00726 0.32415 D116 3.11703 -0.00026 0.00000 -0.00554 -0.00551 3.11153 D117 -0.00028 0.00000 0.00000 0.00004 0.00004 -0.00024 D118 -0.41001 -0.00009 0.00000 -0.00156 -0.00156 -0.41157 D119 -2.33804 0.00004 0.00000 -0.00661 -0.00661 -2.34465 D120 1.38384 -0.00002 0.00000 0.00482 0.00481 1.38865 D121 0.35476 -0.00004 0.00000 0.00144 0.00144 0.35621 D122 -0.05497 -0.00012 0.00000 -0.00016 -0.00016 -0.05512 D123 -1.98300 0.00000 0.00000 -0.00521 -0.00521 -1.98821 D124 1.73888 -0.00005 0.00000 0.00621 0.00622 1.74510 D125 -0.77921 0.00022 0.00000 0.01227 0.01225 -0.76696 D126 -1.18894 0.00013 0.00000 0.01067 0.01064 -1.17829 D127 -3.11697 0.00026 0.00000 0.00562 0.00559 -3.11138 D128 0.60491 0.00020 0.00000 0.01705 0.01702 0.62193 D129 2.02091 0.00001 0.00000 -0.00050 -0.00050 2.02040 D130 1.61118 -0.00008 0.00000 -0.00211 -0.00211 1.60907 D131 -0.31686 0.00005 0.00000 -0.00715 -0.00716 -0.32401 D132 -2.87816 -0.00001 0.00000 0.00427 0.00427 -2.87389 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.019763 0.001800 NO RMS Displacement 0.003980 0.001200 NO Predicted change in Energy=-8.382127D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982091 1.206974 0.236571 2 1 0 -0.852844 1.279792 1.300699 3 1 0 -1.303673 2.123800 -0.225409 4 6 0 -1.401391 -0.000922 -0.306614 5 1 0 -1.767597 -0.001447 -1.318359 6 6 0 -0.980394 -1.208003 0.236940 7 1 0 -1.300894 -2.125594 -0.224237 8 1 0 -0.849746 -1.280128 1.300950 9 6 0 0.980567 1.208124 -0.236435 10 1 0 0.850454 1.280834 -1.300466 11 1 0 1.301060 2.125384 0.225403 12 6 0 1.401344 0.000728 0.306640 13 1 0 1.767322 0.000681 1.318469 14 6 0 0.981956 -1.206845 -0.237127 15 1 0 1.303397 -2.124007 0.224279 16 1 0 0.852397 -1.279042 -1.301262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074419 0.000000 3 H 1.075830 1.801278 0.000000 4 C 1.389200 2.127108 2.128518 0.000000 5 H 2.120167 3.055783 2.434427 1.075981 0.000000 6 C 2.414977 2.708685 3.379228 1.389148 2.120005 7 H 3.379347 3.758035 4.249394 2.128641 2.434526 8 H 2.708522 2.559922 3.757997 2.127191 3.055856 9 C 2.018852 2.393599 2.460963 2.672160 3.191555 10 H 2.392940 3.109226 2.550804 2.775148 2.915263 11 H 2.460972 2.551587 2.643458 3.479578 4.040207 12 C 2.672209 2.775882 3.479602 2.869042 3.561294 13 H 3.191382 2.915769 4.040075 3.561129 4.410047 14 C 3.147760 3.451777 4.039484 2.671969 3.190938 15 H 4.039684 4.170600 5.004288 3.479255 4.039307 16 H 3.451167 4.028111 4.169584 2.775333 2.914946 6 7 8 9 10 6 C 0.000000 7 H 1.075815 0.000000 8 H 1.074424 1.801261 0.000000 9 C 3.147558 4.039664 3.450361 0.000000 10 H 3.451077 4.170170 4.026980 1.074419 0.000000 11 H 4.039386 5.004314 4.168967 1.075815 1.801274 12 C 2.671809 3.479247 2.774283 1.389168 2.127191 13 H 3.190699 4.039175 2.913730 2.120054 3.055856 14 C 2.018801 2.460827 2.392944 2.414969 2.708603 15 H 2.460676 2.642631 2.550956 3.379286 3.758051 16 H 2.393791 2.552116 3.109469 2.708556 2.559877 11 12 13 14 15 11 H 0.000000 12 C 2.128573 0.000000 13 H 2.434453 1.075982 0.000000 14 C 3.379277 1.389173 2.120093 0.000000 15 H 4.249393 2.128585 2.434497 1.075828 0.000000 16 H 3.757941 2.127088 3.055776 1.074421 1.801289 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 -0.978200 1.206187 0.255839 2 1 0 -0.828014 1.279206 1.317201 3 1 0 -1.309590 2.122710 -0.199766 4 6 0 -1.407170 -0.002098 -0.278866 5 1 0 -1.793292 -0.003010 -1.283178 6 6 0 -0.974538 -1.208787 0.256355 7 1 0 -1.303342 -2.126679 -0.198331 8 1 0 -0.822835 -1.280710 1.317581 9 6 0 0.974729 1.208882 -0.255850 10 1 0 0.823561 1.281391 -1.317108 11 1 0 1.303539 2.126444 0.199498 12 6 0 1.407131 0.001877 0.278896 13 1 0 1.793028 0.002218 1.283297 14 6 0 0.978062 -1.206084 -0.256389 15 1 0 1.309300 -2.122944 0.198645 16 1 0 0.827563 -1.278483 -1.317751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5834735 4.0468925 2.4749713 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8347045881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619290321 A.U. after 9 cycles Convg = 0.9135D-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 -0.000224786 -0.000552115 0.000223186 2 1 0.000104987 0.000015411 -0.000104389 3 1 0.000453946 0.000226244 -0.000184084 4 6 -0.001235226 0.000003539 -0.000422865 5 1 -0.000258431 0.000009386 0.000115295 6 6 -0.000152735 0.000510732 0.000230567 7 1 0.000439230 -0.000219570 -0.000201602 8 1 0.000035701 -0.000006907 -0.000103672 9 6 0.000156965 -0.000525462 -0.000237346 10 1 -0.000041266 0.000006304 0.000099077 11 1 -0.000449783 0.000226842 0.000194721 12 6 0.001236233 0.000009035 0.000424917 13 1 0.000264316 -0.000001951 -0.000117383 14 6 0.000216101 0.000536426 -0.000210850 15 1 -0.000438733 -0.000218866 0.000186716 16 1 -0.000106517 -0.000019049 0.000107711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236233 RMS 0.000361270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000214150 RMS 0.000083893 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 --- -0.02290 0.00740 0.01740 0.01892 0.02041 Eigenvalues --- 0.02390 0.03236 0.03704 0.03711 0.04013 Eigenvalues --- 0.04157 0.04192 0.04425 0.04871 0.04952 Eigenvalues --- 0.04974 0.05184 0.05788 0.05983 0.06116 Eigenvalues --- 0.06787 0.06811 0.06836 0.09618 0.10209 Eigenvalues --- 0.10346 0.10574 0.12776 0.24747 0.24871 Eigenvalues --- 0.25011 0.26197 0.26938 0.27498 0.27953 Eigenvalues --- 0.28205 0.31693 0.32328 0.32452 0.33064 Eigenvalues --- 0.36473 0.36476 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R6 R21 1 0.31410 -0.31387 0.23638 -0.23617 0.23593 R10 R25 R5 R22 R8 1 -0.23576 0.16388 -0.16358 0.16088 -0.16051 RFO step: Lambda0=2.025927343D-11 Lambda=-1.80392031D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073161 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03036 -0.00004 0.00000 -0.00016 -0.00016 2.03020 R2 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R3 2.62521 -0.00005 0.00000 0.00030 0.00030 2.62550 R4 3.81508 0.00007 0.00000 -0.00163 -0.00163 3.81344 R5 4.52200 -0.00008 0.00000 -0.00288 -0.00288 4.51912 R6 4.65056 -0.00005 0.00000 -0.00364 -0.00364 4.64693 R7 5.04974 0.00020 0.00000 0.00149 0.00149 5.05123 R8 4.52325 -0.00009 0.00000 -0.00326 -0.00326 4.51999 R9 5.24566 0.00004 0.00000 -0.00045 -0.00045 5.24521 R10 4.65055 -0.00006 0.00000 -0.00373 -0.00373 4.64681 R11 2.03331 -0.00002 0.00000 -0.00006 -0.00006 2.03325 R12 2.62511 -0.00003 0.00000 0.00033 0.00033 2.62544 R13 5.04965 0.00021 0.00000 0.00156 0.00156 5.05121 R14 5.24427 0.00005 0.00000 -0.00005 -0.00005 5.24422 R15 5.04929 0.00021 0.00000 0.00154 0.00154 5.05083 R16 5.24462 0.00005 0.00000 -0.00035 -0.00035 5.24427 R17 2.03300 0.00012 0.00000 0.00014 0.00014 2.03313 R18 2.03037 -0.00005 0.00000 -0.00016 -0.00016 2.03021 R19 5.04899 0.00021 0.00000 0.00164 0.00164 5.05063 R20 3.81498 0.00007 0.00000 -0.00161 -0.00161 3.81337 R21 4.65000 -0.00006 0.00000 -0.00361 -0.00361 4.64640 R22 4.52361 -0.00009 0.00000 -0.00328 -0.00328 4.52033 R23 4.65029 -0.00005 0.00000 -0.00354 -0.00354 4.64674 R24 5.24264 0.00005 0.00000 0.00012 0.00012 5.24276 R25 4.52201 -0.00008 0.00000 -0.00286 -0.00286 4.51914 R26 2.03036 -0.00005 0.00000 -0.00016 -0.00016 2.03020 R27 2.03300 0.00012 0.00000 0.00014 0.00014 2.03313 R28 2.62515 -0.00004 0.00000 0.00032 0.00032 2.62547 R29 2.03331 -0.00002 0.00000 -0.00006 -0.00006 2.03325 R30 2.62516 -0.00005 0.00000 0.00030 0.00030 2.62546 R31 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R32 2.03036 -0.00004 0.00000 -0.00016 -0.00016 2.03020 A1 1.98614 0.00000 0.00000 0.00001 0.00000 1.98615 A2 2.07430 0.00011 0.00000 0.00010 0.00010 2.07440 A3 2.14356 -0.00008 0.00000 -0.00067 -0.00067 2.14289 A4 1.43801 -0.00011 0.00000 -0.00098 -0.00098 1.43703 A5 2.07471 -0.00005 0.00000 0.00040 0.00040 2.07511 A6 1.49752 -0.00011 0.00000 -0.00122 -0.00122 1.49629 A7 1.52812 -0.00014 0.00000 -0.00207 -0.00207 1.52605 A8 2.29503 -0.00016 0.00000 -0.00167 -0.00167 2.29336 A9 2.21771 0.00014 0.00000 0.00197 0.00197 2.21969 A10 1.45753 0.00017 0.00000 0.00164 0.00164 1.45917 A11 0.75989 0.00003 0.00000 0.00058 0.00058 0.76046 A12 0.86021 -0.00001 0.00000 0.00006 0.00005 0.86026 A13 0.85143 -0.00002 0.00000 0.00029 0.00029 0.85172 A14 2.06101 0.00008 0.00000 0.00036 0.00036 2.06136 A15 2.10722 -0.00020 0.00000 -0.00139 -0.00139 2.10583 A16 1.68407 -0.00017 0.00000 -0.00164 -0.00164 1.68242 A17 1.87072 -0.00013 0.00000 -0.00156 -0.00156 1.86917 A18 2.06082 0.00008 0.00000 0.00043 0.00043 2.06126 A19 1.90530 0.00007 0.00000 0.00084 0.00084 1.90614 A20 1.51041 0.00008 0.00000 0.00090 0.00091 1.51131 A21 1.90479 0.00007 0.00000 0.00093 0.00093 1.90572 A22 1.50993 0.00008 0.00000 0.00097 0.00097 1.51090 A23 1.68377 -0.00017 0.00000 -0.00158 -0.00158 1.68219 A24 1.87083 -0.00014 0.00000 -0.00158 -0.00158 1.86924 A25 0.93777 -0.00012 0.00000 -0.00059 -0.00059 0.93718 A26 1.04014 -0.00008 0.00000 -0.00042 -0.00042 1.03972 A27 1.04024 -0.00009 0.00000 -0.00047 -0.00047 1.03977 A28 0.95869 -0.00006 0.00000 -0.00029 -0.00030 0.95840 A29 2.07501 -0.00005 0.00000 0.00035 0.00035 2.07536 A30 2.07450 0.00008 0.00000 -0.00003 -0.00003 2.07447 A31 1.45781 0.00017 0.00000 0.00158 0.00158 1.45940 A32 2.21771 0.00013 0.00000 0.00193 0.00193 2.21965 A33 1.98613 0.00002 0.00000 0.00002 0.00002 1.98615 A34 2.29511 -0.00016 0.00000 -0.00161 -0.00161 2.29350 A35 1.52757 -0.00014 0.00000 -0.00194 -0.00194 1.52563 A36 1.49806 -0.00012 0.00000 -0.00124 -0.00123 1.49682 A37 1.43765 -0.00009 0.00000 -0.00078 -0.00078 1.43688 A38 2.14273 -0.00006 0.00000 -0.00040 -0.00040 2.14233 A39 0.85156 -0.00002 0.00000 0.00027 0.00027 0.85183 A40 0.86014 -0.00001 0.00000 0.00009 0.00009 0.86023 A41 0.75982 0.00003 0.00000 0.00060 0.00060 0.76042 A42 0.75979 0.00003 0.00000 0.00061 0.00061 0.76040 A43 0.86009 -0.00001 0.00000 0.00010 0.00010 0.86019 A44 2.14265 -0.00006 0.00000 -0.00039 -0.00039 2.14226 A45 1.49770 -0.00012 0.00000 -0.00123 -0.00123 1.49647 A46 0.85142 -0.00002 0.00000 0.00029 0.00029 0.85171 A47 1.43725 -0.00009 0.00000 -0.00075 -0.00075 1.43650 A48 1.52813 -0.00014 0.00000 -0.00202 -0.00202 1.52611 A49 2.21779 0.00013 0.00000 0.00194 0.00194 2.21973 A50 2.29509 -0.00016 0.00000 -0.00164 -0.00164 2.29345 A51 1.45757 0.00017 0.00000 0.00161 0.00161 1.45918 A52 1.98615 0.00002 0.00000 0.00002 0.00002 1.98617 A53 2.07448 0.00008 0.00000 -0.00002 -0.00002 2.07446 A54 2.07487 -0.00005 0.00000 0.00037 0.00037 2.07524 A55 0.93779 -0.00012 0.00000 -0.00059 -0.00059 0.93720 A56 1.04035 -0.00009 0.00000 -0.00049 -0.00049 1.03986 A57 1.90504 0.00007 0.00000 0.00090 0.00090 1.90594 A58 1.68389 -0.00017 0.00000 -0.00162 -0.00162 1.68227 A59 1.04014 -0.00008 0.00000 -0.00041 -0.00041 1.03972 A60 0.95877 -0.00006 0.00000 -0.00030 -0.00031 0.95846 A61 1.51024 0.00008 0.00000 0.00094 0.00094 1.51117 A62 1.87083 -0.00013 0.00000 -0.00156 -0.00156 1.86927 A63 1.68403 -0.00017 0.00000 -0.00161 -0.00161 1.68242 A64 1.90468 0.00007 0.00000 0.00090 0.00091 1.90559 A65 1.87089 -0.00014 0.00000 -0.00160 -0.00160 1.86929 A66 1.50969 0.00009 0.00000 0.00098 0.00098 1.51067 A67 2.06087 0.00008 0.00000 0.00042 0.00042 2.06129 A68 2.10722 -0.00020 0.00000 -0.00139 -0.00139 2.10583 A69 2.06093 0.00008 0.00000 0.00037 0.00037 2.06129 A70 0.85153 -0.00002 0.00000 0.00028 0.00028 0.85181 A71 0.86026 -0.00001 0.00000 0.00005 0.00004 0.86031 A72 1.45770 0.00017 0.00000 0.00162 0.00162 1.45932 A73 2.29485 -0.00016 0.00000 -0.00162 -0.00162 2.29323 A74 0.75991 0.00003 0.00000 0.00057 0.00057 0.76047 A75 2.21750 0.00014 0.00000 0.00198 0.00198 2.21948 A76 1.52742 -0.00014 0.00000 -0.00196 -0.00196 1.52546 A77 1.43865 -0.00011 0.00000 -0.00104 -0.00104 1.43761 A78 1.49766 -0.00011 0.00000 -0.00120 -0.00120 1.49647 A79 2.14390 -0.00009 0.00000 -0.00070 -0.00070 2.14319 A80 2.07486 -0.00005 0.00000 0.00038 0.00038 2.07524 A81 2.07430 0.00011 0.00000 0.00009 0.00009 2.07439 A82 1.98616 0.00000 0.00000 0.00000 0.00000 1.98616 D1 2.87331 0.00000 0.00000 -0.00003 -0.00003 2.87328 D2 -0.62241 -0.00009 0.00000 -0.00182 -0.00182 -0.62423 D3 -1.38940 0.00000 0.00000 0.00015 0.00015 -1.38924 D4 -1.74608 0.00005 0.00000 0.00037 0.00037 -1.74571 D5 0.32375 -0.00011 0.00000 -0.00094 -0.00093 0.32281 D6 3.11122 -0.00019 0.00000 -0.00273 -0.00273 3.10849 D7 2.34423 -0.00010 0.00000 -0.00075 -0.00075 2.34347 D8 1.98754 -0.00005 0.00000 -0.00053 -0.00053 1.98701 D9 -1.61043 0.00004 0.00000 0.00009 0.00009 -1.61034 D10 1.17704 -0.00004 0.00000 -0.00170 -0.00170 1.17534 D11 0.41005 0.00005 0.00000 0.00028 0.00028 0.41032 D12 0.05336 0.00010 0.00000 0.00050 0.00049 0.05386 D13 -2.02072 -0.00001 0.00000 -0.00016 -0.00016 -2.02087 D14 0.76675 -0.00009 0.00000 -0.00195 -0.00195 0.76480 D15 -0.00024 0.00000 0.00000 0.00002 0.00002 -0.00021 D16 -0.35692 0.00005 0.00000 0.00024 0.00024 -0.35667 D17 -2.54574 -0.00005 0.00000 -0.00103 -0.00103 -2.54676 D18 -3.00449 -0.00005 0.00000 -0.00107 -0.00107 -3.00556 D19 1.99026 -0.00006 0.00000 -0.00142 -0.00142 1.98884 D20 -2.15054 -0.00003 0.00000 -0.00148 -0.00148 -2.15202 D21 -0.39474 -0.00002 0.00000 0.00040 0.00040 -0.39434 D22 -0.85349 -0.00003 0.00000 0.00036 0.00036 -0.85313 D23 -2.14193 -0.00004 0.00000 0.00001 0.00001 -2.14192 D24 0.00045 0.00000 0.00000 -0.00005 -0.00005 0.00041 D25 -2.07270 0.00004 0.00000 0.00050 0.00050 -2.07220 D26 -2.53146 0.00004 0.00000 0.00046 0.00046 -2.53100 D27 2.46329 0.00003 0.00000 0.00011 0.00011 2.46340 D28 -1.67751 0.00006 0.00000 0.00005 0.00005 -1.67746 D29 -3.09946 -0.00001 0.00000 -0.00014 -0.00014 -3.09960 D30 2.72498 -0.00002 0.00000 -0.00019 -0.00019 2.72479 D31 1.43654 -0.00003 0.00000 -0.00054 -0.00054 1.43600 D32 -2.70426 0.00001 0.00000 -0.00059 -0.00059 -2.70486 D33 -2.02625 -0.00007 0.00000 -0.00083 -0.00083 -2.02709 D34 -3.11172 0.00019 0.00000 0.00273 0.00273 -3.10900 D35 0.62103 0.00009 0.00000 0.00210 0.00210 0.62312 D36 -0.76687 0.00009 0.00000 0.00198 0.00197 -0.76489 D37 -1.17808 0.00005 0.00000 0.00182 0.00182 -1.17626 D38 -0.32422 0.00011 0.00000 0.00092 0.00092 -0.32330 D39 -2.87465 0.00001 0.00000 0.00029 0.00029 -2.87436 D40 2.02064 0.00001 0.00000 0.00017 0.00017 2.02080 D41 1.60942 -0.00004 0.00000 0.00001 0.00001 1.60943 D42 -2.34505 0.00010 0.00000 0.00077 0.00077 -2.34427 D43 1.38770 0.00000 0.00000 0.00014 0.00014 1.38785 D44 -0.00019 0.00000 0.00000 0.00002 0.00002 -0.00017 D45 -0.41141 -0.00004 0.00000 -0.00013 -0.00013 -0.41154 D46 -1.98858 0.00005 0.00000 0.00058 0.00058 -1.98799 D47 1.74417 -0.00004 0.00000 -0.00005 -0.00005 1.74413 D48 0.35628 -0.00005 0.00000 -0.00017 -0.00017 0.35611 D49 -0.05494 -0.00009 0.00000 -0.00032 -0.00032 -0.05526 D50 2.46310 0.00002 0.00000 0.00008 0.00008 2.46318 D51 1.43642 -0.00003 0.00000 -0.00059 -0.00059 1.43583 D52 1.98997 -0.00007 0.00000 -0.00143 -0.00143 1.98854 D53 -2.14193 -0.00004 0.00000 -0.00005 -0.00005 -2.14199 D54 -1.67779 0.00006 0.00000 0.00010 0.00010 -1.67769 D55 -2.70447 0.00001 0.00000 -0.00057 -0.00057 -2.70504 D56 -2.15092 -0.00003 0.00000 -0.00141 -0.00141 -2.15233 D57 0.00036 0.00000 0.00000 -0.00004 -0.00004 0.00033 D58 -2.07295 0.00004 0.00000 0.00054 0.00054 -2.07240 D59 -3.09963 -0.00001 0.00000 -0.00012 -0.00012 -3.09975 D60 -2.54608 -0.00005 0.00000 -0.00097 -0.00097 -2.54705 D61 -0.39480 -0.00002 0.00000 0.00041 0.00041 -0.39438 D62 -2.53164 0.00004 0.00000 0.00050 0.00050 -2.53114 D63 2.72486 -0.00002 0.00000 -0.00017 -0.00017 2.72469 D64 -3.00478 -0.00005 0.00000 -0.00101 -0.00101 -3.00579 D65 -0.85349 -0.00002 0.00000 0.00037 0.00037 -0.85313 D66 -0.90418 0.00003 0.00000 0.00049 0.00049 -0.90369 D67 2.70401 -0.00001 0.00000 0.00061 0.00061 2.70462 D68 1.67730 -0.00006 0.00000 -0.00004 -0.00004 1.67727 D69 0.00045 0.00000 0.00000 -0.00005 -0.00005 0.00041 D70 2.15175 0.00003 0.00000 0.00136 0.00136 2.15311 D71 -1.43671 0.00003 0.00000 0.00054 0.00054 -1.43617 D72 -2.46341 -0.00003 0.00000 -0.00010 -0.00010 -2.46352 D73 2.14292 0.00003 0.00000 -0.00011 -0.00012 2.14281 D74 -1.98896 0.00006 0.00000 0.00129 0.00129 -1.98767 D75 3.09834 0.00002 0.00000 0.00025 0.00025 3.09859 D76 2.07164 -0.00004 0.00000 -0.00040 -0.00040 2.07124 D77 0.39479 0.00002 0.00000 -0.00041 -0.00041 0.39438 D78 2.54609 0.00005 0.00000 0.00100 0.00100 2.54709 D79 -2.72618 0.00002 0.00000 0.00029 0.00030 -2.72588 D80 2.53030 -0.00004 0.00000 -0.00035 -0.00035 2.52996 D81 0.85345 0.00003 0.00000 -0.00036 -0.00036 0.85309 D82 3.00475 0.00005 0.00000 0.00105 0.00105 3.00580 D83 0.39474 0.00002 0.00000 -0.00040 -0.00040 0.39434 D84 0.85335 0.00002 0.00000 -0.00035 -0.00035 0.85300 D85 0.00036 0.00000 0.00000 -0.00004 -0.00004 0.00033 D86 2.14262 0.00004 0.00000 -0.00002 -0.00002 2.14260 D87 2.54647 0.00005 0.00000 0.00093 0.00093 2.54741 D88 3.00509 0.00005 0.00000 0.00099 0.00098 3.00607 D89 2.15210 0.00002 0.00000 0.00130 0.00130 2.15340 D90 -1.98883 0.00006 0.00000 0.00131 0.00131 -1.98752 D91 3.09851 0.00001 0.00000 0.00023 0.00023 3.09874 D92 -2.72607 0.00002 0.00000 0.00028 0.00028 -2.72578 D93 2.70413 -0.00001 0.00000 0.00060 0.00060 2.70473 D94 -1.43680 0.00003 0.00000 0.00061 0.00061 -1.43619 D95 2.07188 -0.00004 0.00000 -0.00044 -0.00044 2.07144 D96 2.53049 -0.00004 0.00000 -0.00039 -0.00039 2.53011 D97 1.67750 -0.00006 0.00000 -0.00007 -0.00007 1.67743 D98 -2.46342 -0.00002 0.00000 -0.00006 -0.00006 -2.46348 D99 -2.02719 -0.00006 0.00000 -0.00074 -0.00074 -2.02793 D100 -0.90341 0.00003 0.00000 0.00042 0.00042 -0.90299 D101 0.41001 0.00004 0.00000 0.00027 0.00027 0.41028 D102 0.05329 0.00009 0.00000 0.00048 0.00048 0.05377 D103 -1.61027 0.00004 0.00000 0.00007 0.00007 -1.61021 D104 1.17710 -0.00005 0.00000 -0.00173 -0.00173 1.17537 D105 -0.00019 0.00000 0.00000 0.00002 0.00002 -0.00017 D106 -0.35691 0.00005 0.00000 0.00023 0.00023 -0.35667 D107 -2.02047 -0.00001 0.00000 -0.00018 -0.00018 -2.02065 D108 0.76691 -0.00009 0.00000 -0.00198 -0.00198 0.76493 D109 -1.38856 0.00000 0.00000 -0.00006 -0.00006 -1.38862 D110 -1.74527 0.00005 0.00000 0.00015 0.00015 -1.74512 D111 2.87435 -0.00001 0.00000 -0.00026 -0.00026 2.87409 D112 -0.62146 -0.00009 0.00000 -0.00206 -0.00206 -0.62352 D113 2.34443 -0.00010 0.00000 -0.00074 -0.00074 2.34369 D114 1.98771 -0.00005 0.00000 -0.00053 -0.00053 1.98719 D115 0.32415 -0.00011 0.00000 -0.00095 -0.00094 0.32321 D116 3.11153 -0.00019 0.00000 -0.00274 -0.00274 3.10879 D117 -0.00024 0.00000 0.00000 0.00002 0.00002 -0.00021 D118 -0.41157 -0.00004 0.00000 -0.00012 -0.00012 -0.41169 D119 -2.34465 0.00010 0.00000 0.00076 0.00076 -2.34389 D120 1.38865 0.00000 0.00000 -0.00008 -0.00008 1.38857 D121 0.35621 -0.00005 0.00000 -0.00017 -0.00017 0.35604 D122 -0.05512 -0.00009 0.00000 -0.00032 -0.00032 -0.05544 D123 -1.98821 0.00005 0.00000 0.00056 0.00056 -1.98765 D124 1.74510 -0.00005 0.00000 -0.00028 -0.00028 1.74482 D125 -0.76696 0.00009 0.00000 0.00198 0.00198 -0.76498 D126 -1.17829 0.00005 0.00000 0.00183 0.00183 -1.17646 D127 -3.11138 0.00019 0.00000 0.00271 0.00271 -3.10867 D128 0.62193 0.00009 0.00000 0.00187 0.00187 0.62379 D129 2.02040 0.00001 0.00000 0.00019 0.00019 2.02059 D130 1.60907 -0.00004 0.00000 0.00004 0.00004 1.60911 D131 -0.32401 0.00010 0.00000 0.00092 0.00092 -0.32309 D132 -2.87389 0.00000 0.00000 0.00008 0.00008 -2.87381 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.003852 0.001800 NO RMS Displacement 0.000732 0.001200 YES Predicted change in Energy=-9.012472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981775 1.206598 0.236081 2 1 0 -0.851891 1.279339 1.300051 3 1 0 -1.301658 2.124068 -0.225959 4 6 0 -1.402775 -0.000945 -0.306977 5 1 0 -1.769569 -0.001404 -1.318477 6 6 0 -0.980080 -1.207709 0.236403 7 1 0 -1.298909 -2.125898 -0.224910 8 1 0 -0.849079 -1.279748 1.300290 9 6 0 0.980229 1.207817 -0.235948 10 1 0 0.849707 1.280395 -1.299853 11 1 0 1.299022 2.125713 0.225976 12 6 0 1.402732 0.000772 0.307000 13 1 0 1.769321 0.000723 1.318575 14 6 0 0.981656 -1.206483 -0.236580 15 1 0 1.301446 -2.124252 0.224927 16 1 0 0.851489 -1.278657 -1.300556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074334 0.000000 3 H 1.075899 1.801268 0.000000 4 C 1.389357 2.127238 2.128960 0.000000 5 H 2.120504 3.055998 2.435193 1.075951 0.000000 6 C 2.414307 2.707986 3.379043 1.389321 2.120405 7 H 3.379144 3.757789 4.249967 2.129072 2.435341 8 H 2.707778 2.559089 3.757689 2.127257 3.056044 9 C 2.017987 2.391876 2.458988 2.672987 3.193035 10 H 2.391416 3.107240 2.548216 2.775123 2.916156 11 H 2.459047 2.548806 2.639656 3.479428 4.040571 12 C 2.672998 2.775645 3.479390 2.871905 3.564502 13 H 3.192876 2.916497 4.040432 3.564354 4.413365 14 C 3.146654 3.449991 4.038094 2.672787 3.192485 15 H 4.038289 4.168595 5.002766 3.479103 4.039766 16 H 3.449435 4.025916 4.167653 2.775149 2.915757 6 7 8 9 10 6 C 0.000000 7 H 1.075887 0.000000 8 H 1.074340 1.801264 0.000000 9 C 3.146537 4.038347 3.448822 0.000000 10 H 3.449473 4.168319 4.025040 1.074336 0.000000 11 H 4.038083 5.002873 4.167212 1.075888 1.801277 12 C 2.672677 3.479154 2.774348 1.389338 2.127263 13 H 3.192274 4.039666 2.914783 2.120444 3.056046 14 C 2.017950 2.458951 2.391428 2.414301 2.707863 15 H 2.458768 2.638977 2.548401 3.379094 3.757744 16 H 2.392053 2.549322 3.107463 2.707863 2.559052 11 12 13 14 15 11 H 0.000000 12 C 2.129013 0.000000 13 H 2.435269 1.075952 0.000000 14 C 3.379084 1.389333 2.120441 0.000000 15 H 4.249966 2.129019 2.435261 1.075897 0.000000 16 H 3.757701 2.127215 3.055990 1.074336 1.801275 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 -0.976996 1.206379 0.256094 2 1 0 -0.825322 1.279231 1.317170 3 1 0 -1.306503 2.123742 -0.199349 4 6 0 -1.408774 -0.001301 -0.278125 5 1 0 -1.796248 -0.001919 -1.281884 6 6 0 -0.974741 -1.207927 0.256552 7 1 0 -1.302759 -2.126224 -0.198056 8 1 0 -0.821919 -1.279856 1.317532 9 6 0 0.974908 1.208010 -0.256098 10 1 0 0.822564 1.280478 -1.317106 11 1 0 1.302902 2.126013 0.199121 12 6 0 1.408740 0.001102 0.278151 13 1 0 1.796011 0.001214 1.281990 14 6 0 0.976876 -1.206289 -0.256588 15 1 0 1.306279 -2.123951 0.198325 16 1 0 0.824919 -1.278574 -1.317663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5855746 4.0456151 2.4748055 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8373064917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619305333 A.U. after 8 cycles Convg = 0.6197D-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 -0.000266252 -0.000430329 0.000178352 2 1 0.000025713 0.000008200 -0.000037645 3 1 0.000341505 0.000163193 -0.000124355 4 6 -0.000720910 0.000002681 -0.000294855 5 1 -0.000238571 0.000004925 0.000103306 6 6 -0.000220101 0.000413437 0.000187700 7 1 0.000335456 -0.000157662 -0.000140528 8 1 -0.000023255 -0.000008306 -0.000038559 9 6 0.000222484 -0.000425117 -0.000192825 10 1 0.000018838 0.000007176 0.000034847 11 1 -0.000342776 0.000163592 0.000133430 12 6 0.000721574 0.000008306 0.000297131 13 1 0.000244003 0.000001124 -0.000105255 14 6 0.000259941 0.000417893 -0.000168838 15 1 -0.000330145 -0.000157150 0.000127849 16 1 -0.000027505 -0.000011963 0.000040246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721574 RMS 0.000252935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138879 RMS 0.000059375 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 --- -0.02288 0.01495 0.01740 0.01890 0.02017 Eigenvalues --- 0.02383 0.02801 0.03236 0.03704 0.03965 Eigenvalues --- 0.04056 0.04157 0.04191 0.04496 0.04951 Eigenvalues --- 0.04970 0.05180 0.05380 0.05792 0.05984 Eigenvalues --- 0.06118 0.06815 0.06841 0.09621 0.10210 Eigenvalues --- 0.10249 0.10575 0.11559 0.24758 0.24874 Eigenvalues --- 0.25022 0.25970 0.26944 0.27509 0.27800 Eigenvalues --- 0.28207 0.31685 0.32333 0.32436 0.33064 Eigenvalues --- 0.36473 0.36475 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R21 R6 1 0.31444 -0.31364 0.23657 0.23612 -0.23580 R10 R25 R5 R22 R8 1 -0.23538 0.16410 -0.16329 0.16110 -0.16019 RFO step: Lambda0=1.928160062D-11 Lambda=-2.72091952D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150557 RMS(Int)= 0.00000505 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03020 -0.00002 0.00000 -0.00023 -0.00023 2.02997 R2 2.03315 0.00008 0.00000 0.00016 0.00016 2.03331 R3 2.62550 -0.00007 0.00000 0.00019 0.00019 2.62569 R4 3.81344 0.00007 0.00000 -0.00081 -0.00081 3.81263 R5 4.51912 -0.00002 0.00000 -0.00322 -0.00322 4.51590 R6 4.64693 -0.00003 0.00000 -0.00636 -0.00637 4.64056 R7 5.05123 0.00013 0.00000 0.00424 0.00424 5.05548 R8 4.51999 -0.00003 0.00000 -0.00407 -0.00408 4.51591 R9 5.24521 0.00004 0.00000 0.00044 0.00044 5.24565 R10 4.64681 -0.00004 0.00000 -0.00644 -0.00645 4.64037 R11 2.03325 -0.00002 0.00000 -0.00013 -0.00013 2.03312 R12 2.62544 -0.00006 0.00000 0.00024 0.00024 2.62567 R13 5.05121 0.00014 0.00000 0.00434 0.00434 5.05556 R14 5.24422 0.00004 0.00000 0.00145 0.00145 5.24568 R15 5.05083 0.00013 0.00000 0.00438 0.00439 5.05522 R16 5.24427 0.00004 0.00000 0.00077 0.00077 5.24504 R17 2.03313 0.00008 0.00000 0.00018 0.00018 2.03331 R18 2.03021 -0.00003 0.00000 -0.00022 -0.00022 2.02999 R19 5.05063 0.00014 0.00000 0.00455 0.00456 5.05518 R20 3.81337 0.00007 0.00000 -0.00076 -0.00076 3.81261 R21 4.64640 -0.00003 0.00000 -0.00616 -0.00616 4.64023 R22 4.52033 -0.00003 0.00000 -0.00415 -0.00415 4.51618 R23 4.64674 -0.00003 0.00000 -0.00617 -0.00617 4.64057 R24 5.24276 0.00004 0.00000 0.00196 0.00196 5.24472 R25 4.51914 -0.00002 0.00000 -0.00318 -0.00318 4.51596 R26 2.03020 -0.00003 0.00000 -0.00022 -0.00021 2.02999 R27 2.03313 0.00008 0.00000 0.00018 0.00018 2.03331 R28 2.62547 -0.00006 0.00000 0.00022 0.00022 2.62569 R29 2.03325 -0.00002 0.00000 -0.00013 -0.00013 2.03313 R30 2.62546 -0.00006 0.00000 0.00021 0.00021 2.62567 R31 2.03315 0.00008 0.00000 0.00016 0.00016 2.03331 R32 2.03020 -0.00002 0.00000 -0.00023 -0.00023 2.02997 A1 1.98615 0.00000 0.00000 0.00010 0.00009 1.98624 A2 2.07440 0.00007 0.00000 0.00013 0.00013 2.07453 A3 2.14289 -0.00006 0.00000 -0.00147 -0.00147 2.14142 A4 1.43703 -0.00007 0.00000 -0.00173 -0.00173 1.43530 A5 2.07511 -0.00003 0.00000 0.00127 0.00127 2.07638 A6 1.49629 -0.00008 0.00000 -0.00286 -0.00286 1.49343 A7 1.52605 -0.00011 0.00000 -0.00486 -0.00486 1.52119 A8 2.29336 -0.00012 0.00000 -0.00423 -0.00424 2.28912 A9 2.21969 0.00009 0.00000 0.00358 0.00358 2.22327 A10 1.45917 0.00012 0.00000 0.00316 0.00316 1.46233 A11 0.76046 0.00002 0.00000 0.00087 0.00087 0.76133 A12 0.86026 -0.00002 0.00000 -0.00027 -0.00028 0.85999 A13 0.85172 -0.00002 0.00000 0.00038 0.00038 0.85210 A14 2.06136 0.00006 0.00000 0.00085 0.00085 2.06221 A15 2.10583 -0.00014 0.00000 -0.00262 -0.00262 2.10320 A16 1.68242 -0.00012 0.00000 -0.00316 -0.00316 1.67927 A17 1.86917 -0.00009 0.00000 -0.00304 -0.00304 1.86612 A18 2.06126 0.00006 0.00000 0.00097 0.00097 2.06223 A19 1.90614 0.00005 0.00000 0.00209 0.00209 1.90823 A20 1.51131 0.00006 0.00000 0.00232 0.00232 1.51363 A21 1.90572 0.00005 0.00000 0.00228 0.00228 1.90800 A22 1.51090 0.00006 0.00000 0.00246 0.00247 1.51337 A23 1.68219 -0.00012 0.00000 -0.00304 -0.00304 1.67915 A24 1.86924 -0.00010 0.00000 -0.00308 -0.00308 1.86616 A25 0.93718 -0.00009 0.00000 -0.00155 -0.00155 0.93563 A26 1.03972 -0.00007 0.00000 -0.00128 -0.00128 1.03844 A27 1.03977 -0.00007 0.00000 -0.00134 -0.00135 1.03842 A28 0.95840 -0.00005 0.00000 -0.00104 -0.00105 0.95735 A29 2.07536 -0.00003 0.00000 0.00110 0.00111 2.07647 A30 2.07447 0.00006 0.00000 0.00001 0.00000 2.07448 A31 1.45940 0.00012 0.00000 0.00304 0.00304 1.46244 A32 2.21965 0.00009 0.00000 0.00352 0.00353 2.22318 A33 1.98615 0.00001 0.00000 0.00006 0.00005 1.98620 A34 2.29350 -0.00012 0.00000 -0.00417 -0.00418 2.28932 A35 1.52563 -0.00010 0.00000 -0.00460 -0.00460 1.52103 A36 1.49682 -0.00009 0.00000 -0.00297 -0.00297 1.49386 A37 1.43688 -0.00006 0.00000 -0.00132 -0.00132 1.43556 A38 2.14233 -0.00004 0.00000 -0.00087 -0.00087 2.14146 A39 0.85183 -0.00002 0.00000 0.00034 0.00034 0.85217 A40 0.86023 -0.00001 0.00000 -0.00023 -0.00023 0.86000 A41 0.76042 0.00002 0.00000 0.00092 0.00092 0.76134 A42 0.76040 0.00002 0.00000 0.00095 0.00095 0.76135 A43 0.86019 -0.00001 0.00000 -0.00021 -0.00021 0.85998 A44 2.14226 -0.00004 0.00000 -0.00085 -0.00086 2.14140 A45 1.49647 -0.00009 0.00000 -0.00293 -0.00293 1.49354 A46 0.85171 -0.00002 0.00000 0.00040 0.00040 0.85211 A47 1.43650 -0.00006 0.00000 -0.00123 -0.00123 1.43527 A48 1.52611 -0.00010 0.00000 -0.00482 -0.00483 1.52128 A49 2.21973 0.00009 0.00000 0.00353 0.00353 2.22326 A50 2.29345 -0.00012 0.00000 -0.00422 -0.00423 2.28922 A51 1.45918 0.00012 0.00000 0.00312 0.00312 1.46230 A52 1.98617 0.00001 0.00000 0.00006 0.00005 1.98622 A53 2.07446 0.00006 0.00000 0.00003 0.00003 2.07449 A54 2.07524 -0.00003 0.00000 0.00115 0.00116 2.07640 A55 0.93720 -0.00009 0.00000 -0.00155 -0.00156 0.93564 A56 1.03986 -0.00008 0.00000 -0.00139 -0.00139 1.03847 A57 1.90594 0.00005 0.00000 0.00220 0.00220 1.90814 A58 1.68227 -0.00012 0.00000 -0.00310 -0.00310 1.67917 A59 1.03972 -0.00007 0.00000 -0.00127 -0.00128 1.03845 A60 0.95846 -0.00005 0.00000 -0.00107 -0.00107 0.95739 A61 1.51117 0.00006 0.00000 0.00237 0.00237 1.51354 A62 1.86927 -0.00009 0.00000 -0.00306 -0.00307 1.86620 A63 1.68242 -0.00012 0.00000 -0.00312 -0.00312 1.67930 A64 1.90559 0.00005 0.00000 0.00227 0.00227 1.90786 A65 1.86929 -0.00010 0.00000 -0.00311 -0.00312 1.86618 A66 1.51067 0.00006 0.00000 0.00253 0.00253 1.51320 A67 2.06129 0.00006 0.00000 0.00095 0.00095 2.06225 A68 2.10583 -0.00014 0.00000 -0.00262 -0.00262 2.10320 A69 2.06129 0.00006 0.00000 0.00087 0.00087 2.06216 A70 0.85181 -0.00002 0.00000 0.00034 0.00034 0.85215 A71 0.86031 -0.00002 0.00000 -0.00030 -0.00030 0.86001 A72 1.45932 0.00012 0.00000 0.00310 0.00310 1.46242 A73 2.29323 -0.00012 0.00000 -0.00412 -0.00412 2.28911 A74 0.76047 0.00002 0.00000 0.00084 0.00084 0.76132 A75 2.21948 0.00009 0.00000 0.00362 0.00362 2.22310 A76 1.52546 -0.00010 0.00000 -0.00459 -0.00459 1.52087 A77 1.43761 -0.00007 0.00000 -0.00189 -0.00189 1.43572 A78 1.49647 -0.00008 0.00000 -0.00284 -0.00284 1.49363 A79 2.14319 -0.00006 0.00000 -0.00157 -0.00157 2.14162 A80 2.07524 -0.00003 0.00000 0.00121 0.00122 2.07646 A81 2.07439 0.00007 0.00000 0.00011 0.00011 2.07450 A82 1.98616 0.00000 0.00000 0.00009 0.00008 1.98624 D1 2.87328 -0.00001 0.00000 -0.00071 -0.00071 2.87257 D2 -0.62423 -0.00006 0.00000 -0.00302 -0.00302 -0.62724 D3 -1.38924 0.00000 0.00000 0.00030 0.00030 -1.38894 D4 -1.74571 0.00003 0.00000 0.00081 0.00080 -1.74490 D5 0.32281 -0.00009 0.00000 -0.00346 -0.00346 0.31935 D6 3.10849 -0.00013 0.00000 -0.00577 -0.00577 3.10272 D7 2.34347 -0.00008 0.00000 -0.00246 -0.00245 2.34102 D8 1.98701 -0.00005 0.00000 -0.00195 -0.00195 1.98506 D9 -1.61034 0.00002 0.00000 -0.00046 -0.00046 -1.61080 D10 1.17534 -0.00002 0.00000 -0.00277 -0.00276 1.17257 D11 0.41032 0.00003 0.00000 0.00055 0.00055 0.41087 D12 0.05386 0.00006 0.00000 0.00106 0.00106 0.05492 D13 -2.02087 -0.00001 0.00000 -0.00094 -0.00094 -2.02181 D14 0.76480 -0.00005 0.00000 -0.00325 -0.00324 0.76156 D15 -0.00021 0.00000 0.00000 0.00007 0.00007 -0.00014 D16 -0.35667 0.00003 0.00000 0.00058 0.00058 -0.35610 D17 -2.54676 -0.00004 0.00000 -0.00237 -0.00236 -2.54912 D18 -3.00556 -0.00005 0.00000 -0.00245 -0.00245 -3.00801 D19 1.98884 -0.00005 0.00000 -0.00337 -0.00337 1.98547 D20 -2.15202 -0.00002 0.00000 -0.00313 -0.00312 -2.15514 D21 -0.39434 -0.00002 0.00000 0.00062 0.00063 -0.39371 D22 -0.85313 -0.00002 0.00000 0.00054 0.00054 -0.85260 D23 -2.14192 -0.00003 0.00000 -0.00038 -0.00038 -2.14230 D24 0.00041 0.00000 0.00000 -0.00014 -0.00014 0.00027 D25 -2.07220 0.00003 0.00000 0.00090 0.00090 -2.07131 D26 -2.53100 0.00002 0.00000 0.00081 0.00081 -2.53019 D27 2.46340 0.00002 0.00000 -0.00011 -0.00011 2.46329 D28 -1.67746 0.00005 0.00000 0.00013 0.00013 -1.67733 D29 -3.09960 -0.00001 0.00000 -0.00028 -0.00028 -3.09988 D30 2.72479 -0.00002 0.00000 -0.00037 -0.00037 2.72442 D31 1.43600 -0.00002 0.00000 -0.00129 -0.00129 1.43471 D32 -2.70486 0.00001 0.00000 -0.00104 -0.00105 -2.70590 D33 -2.02709 -0.00005 0.00000 -0.00174 -0.00174 -2.02882 D34 -3.10900 0.00013 0.00000 0.00589 0.00588 -3.10312 D35 0.62312 0.00006 0.00000 0.00376 0.00375 0.62687 D36 -0.76489 0.00005 0.00000 0.00329 0.00329 -0.76160 D37 -1.17626 0.00003 0.00000 0.00306 0.00305 -1.17321 D38 -0.32330 0.00009 0.00000 0.00355 0.00355 -0.31975 D39 -2.87436 0.00002 0.00000 0.00142 0.00142 -2.87294 D40 2.02080 0.00001 0.00000 0.00096 0.00096 2.02177 D41 1.60943 -0.00002 0.00000 0.00073 0.00073 1.61016 D42 -2.34427 0.00008 0.00000 0.00265 0.00264 -2.34163 D43 1.38785 0.00001 0.00000 0.00052 0.00052 1.38836 D44 -0.00017 0.00000 0.00000 0.00005 0.00005 -0.00012 D45 -0.41154 -0.00003 0.00000 -0.00018 -0.00018 -0.41172 D46 -1.98799 0.00005 0.00000 0.00219 0.00219 -1.98580 D47 1.74413 -0.00002 0.00000 0.00006 0.00006 1.74419 D48 0.35611 -0.00003 0.00000 -0.00040 -0.00040 0.35571 D49 -0.05526 -0.00006 0.00000 -0.00064 -0.00063 -0.05590 D50 2.46318 0.00002 0.00000 -0.00004 -0.00004 2.46314 D51 1.43583 -0.00002 0.00000 -0.00130 -0.00130 1.43454 D52 1.98854 -0.00005 0.00000 -0.00325 -0.00325 1.98529 D53 -2.14199 -0.00003 0.00000 -0.00046 -0.00046 -2.14244 D54 -1.67769 0.00004 0.00000 0.00031 0.00031 -1.67738 D55 -2.70504 0.00001 0.00000 -0.00094 -0.00095 -2.70598 D56 -2.15233 -0.00002 0.00000 -0.00290 -0.00290 -2.15523 D57 0.00033 0.00000 0.00000 -0.00011 -0.00010 0.00022 D58 -2.07240 0.00003 0.00000 0.00106 0.00106 -2.07134 D59 -3.09975 -0.00001 0.00000 -0.00019 -0.00019 -3.09995 D60 -2.54705 -0.00004 0.00000 -0.00215 -0.00215 -2.54919 D61 -0.39438 -0.00002 0.00000 0.00065 0.00065 -0.39374 D62 -2.53114 0.00002 0.00000 0.00094 0.00093 -2.53021 D63 2.72469 -0.00002 0.00000 -0.00032 -0.00032 2.72437 D64 -3.00579 -0.00005 0.00000 -0.00228 -0.00227 -3.00806 D65 -0.85313 -0.00002 0.00000 0.00052 0.00052 -0.85261 D66 -0.90369 0.00002 0.00000 0.00081 0.00081 -0.90287 D67 2.70462 -0.00001 0.00000 0.00110 0.00110 2.70572 D68 1.67727 -0.00005 0.00000 -0.00008 -0.00008 1.67719 D69 0.00041 0.00000 0.00000 -0.00014 -0.00014 0.00027 D70 2.15311 0.00002 0.00000 0.00277 0.00276 2.15588 D71 -1.43617 0.00002 0.00000 0.00132 0.00133 -1.43485 D72 -2.46352 -0.00002 0.00000 0.00014 0.00014 -2.46337 D73 2.14281 0.00003 0.00000 0.00009 0.00009 2.14289 D74 -1.98767 0.00005 0.00000 0.00299 0.00299 -1.98469 D75 3.09859 0.00001 0.00000 0.00059 0.00059 3.09918 D76 2.07124 -0.00003 0.00000 -0.00059 -0.00059 2.07065 D77 0.39438 0.00002 0.00000 -0.00064 -0.00065 0.39373 D78 2.54709 0.00004 0.00000 0.00226 0.00226 2.54934 D79 -2.72588 0.00002 0.00000 0.00071 0.00071 -2.72517 D80 2.52996 -0.00002 0.00000 -0.00047 -0.00047 2.52948 D81 0.85309 0.00002 0.00000 -0.00053 -0.00053 0.85256 D82 3.00580 0.00005 0.00000 0.00238 0.00237 3.00817 D83 0.39434 0.00002 0.00000 -0.00063 -0.00063 0.39371 D84 0.85300 0.00002 0.00000 -0.00048 -0.00048 0.85253 D85 0.00033 0.00000 0.00000 -0.00011 -0.00010 0.00022 D86 2.14260 0.00003 0.00000 0.00025 0.00025 2.14285 D87 2.54741 0.00004 0.00000 0.00204 0.00203 2.54944 D88 3.00607 0.00004 0.00000 0.00219 0.00218 3.00826 D89 2.15340 0.00002 0.00000 0.00256 0.00256 2.15596 D90 -1.98752 0.00005 0.00000 0.00292 0.00291 -1.98460 D91 3.09874 0.00001 0.00000 0.00051 0.00051 3.09925 D92 -2.72578 0.00002 0.00000 0.00066 0.00066 -2.72512 D93 2.70473 -0.00001 0.00000 0.00103 0.00104 2.70576 D94 -1.43619 0.00002 0.00000 0.00139 0.00139 -1.43479 D95 2.07144 -0.00003 0.00000 -0.00075 -0.00075 2.07070 D96 2.53011 -0.00002 0.00000 -0.00060 -0.00060 2.52951 D97 1.67743 -0.00004 0.00000 -0.00022 -0.00022 1.67721 D98 -2.46348 -0.00001 0.00000 0.00013 0.00013 -2.46335 D99 -2.02793 -0.00004 0.00000 -0.00147 -0.00147 -2.02940 D100 -0.90299 0.00002 0.00000 0.00060 0.00060 -0.90240 D101 0.41028 0.00003 0.00000 0.00059 0.00059 0.41086 D102 0.05377 0.00006 0.00000 0.00112 0.00111 0.05489 D103 -1.61021 0.00002 0.00000 -0.00047 -0.00047 -1.61068 D104 1.17537 -0.00002 0.00000 -0.00278 -0.00277 1.17260 D105 -0.00017 0.00000 0.00000 0.00005 0.00005 -0.00012 D106 -0.35667 0.00003 0.00000 0.00058 0.00058 -0.35609 D107 -2.02065 -0.00001 0.00000 -0.00100 -0.00100 -2.02166 D108 0.76493 -0.00005 0.00000 -0.00331 -0.00331 0.76162 D109 -1.38862 -0.00001 0.00000 -0.00026 -0.00026 -1.38888 D110 -1.74512 0.00002 0.00000 0.00027 0.00026 -1.74485 D111 2.87409 -0.00002 0.00000 -0.00132 -0.00132 2.87277 D112 -0.62352 -0.00006 0.00000 -0.00363 -0.00362 -0.62714 D113 2.34369 -0.00008 0.00000 -0.00253 -0.00252 2.34116 D114 1.98719 -0.00005 0.00000 -0.00200 -0.00200 1.98519 D115 0.32321 -0.00009 0.00000 -0.00359 -0.00358 0.31962 D116 3.10879 -0.00013 0.00000 -0.00589 -0.00589 3.10290 D117 -0.00021 0.00000 0.00000 0.00007 0.00007 -0.00014 D118 -0.41169 -0.00003 0.00000 -0.00010 -0.00010 -0.41179 D119 -2.34389 0.00008 0.00000 0.00252 0.00252 -2.34138 D120 1.38857 0.00000 0.00000 -0.00007 -0.00007 1.38850 D121 0.35604 -0.00003 0.00000 -0.00037 -0.00036 0.35567 D122 -0.05544 -0.00006 0.00000 -0.00054 -0.00054 -0.05598 D123 -1.98765 0.00005 0.00000 0.00208 0.00208 -1.98556 D124 1.74482 -0.00003 0.00000 -0.00051 -0.00051 1.74431 D125 -0.76498 0.00005 0.00000 0.00332 0.00331 -0.76167 D126 -1.17646 0.00002 0.00000 0.00314 0.00314 -1.17333 D127 -3.10867 0.00013 0.00000 0.00576 0.00576 -3.10291 D128 0.62379 0.00006 0.00000 0.00317 0.00317 0.62696 D129 2.02059 0.00001 0.00000 0.00103 0.00103 2.02162 D130 1.60911 -0.00002 0.00000 0.00085 0.00085 1.60997 D131 -0.32309 0.00009 0.00000 0.00347 0.00347 -0.31962 D132 -2.87381 0.00001 0.00000 0.00088 0.00088 -2.87293 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.008979 0.001800 NO RMS Displacement 0.001507 0.001200 NO Predicted change in Energy=-1.361176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981771 1.205723 0.235253 2 1 0 -0.850696 1.278157 1.298978 3 1 0 -1.297498 2.124643 -0.226960 4 6 0 -1.405731 -0.000976 -0.307635 5 1 0 -1.774246 -0.001318 -1.318436 6 6 0 -0.980093 -1.206972 0.235473 7 1 0 -1.294791 -2.126471 -0.226288 8 1 0 -0.848600 -1.278875 1.299192 9 6 0 0.980179 1.207050 -0.235164 10 1 0 0.848994 1.279336 -1.298893 11 1 0 1.294787 2.126359 0.227036 12 6 0 1.405699 0.000871 0.307648 13 1 0 1.774073 0.000877 1.318502 14 6 0 0.981693 -1.205643 -0.235586 15 1 0 1.297428 -2.124755 0.226240 16 1 0 0.850439 -1.277678 -1.299316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074215 0.000000 3 H 1.075982 1.801293 0.000000 4 C 1.389457 2.127310 2.129901 0.000000 5 H 2.121065 3.056281 2.436867 1.075883 0.000000 6 C 2.412696 2.706225 3.378498 1.389446 2.121064 7 H 3.378539 3.757013 4.251116 2.129943 2.436994 8 H 2.706091 2.557032 3.756938 2.127279 3.056297 9 C 2.017559 2.389718 2.455577 2.675284 3.196950 10 H 2.389712 3.104494 2.543818 2.775892 2.919219 11 H 2.455678 2.543935 2.631739 3.479112 4.041591 12 C 2.675243 2.775881 3.479007 2.877971 3.571583 13 H 3.196836 2.919116 4.041458 3.571481 4.420861 14 C 3.145086 3.446998 4.035541 2.675109 3.196586 15 H 4.035705 4.164734 4.999641 3.478869 4.041063 16 H 3.446618 4.022099 4.164057 2.775554 2.918635 6 7 8 9 10 6 C 0.000000 7 H 1.075982 0.000000 8 H 1.074225 1.801276 0.000000 9 C 3.145103 4.035831 3.446521 0.000000 10 H 3.446964 4.164831 4.021979 1.074223 0.000000 11 H 4.035622 4.999798 4.164042 1.075981 1.801289 12 C 2.675088 3.478982 2.775387 1.389454 2.127292 13 H 3.196448 4.041029 2.918312 2.121085 3.056303 14 C 2.017549 2.455686 2.389745 2.412694 2.706169 15 H 2.455506 2.631422 2.544047 3.378530 3.756988 16 H 2.389858 2.544376 3.104670 2.706128 2.557014 11 12 13 14 15 11 H 0.000000 12 C 2.129907 0.000000 13 H 2.436943 1.075884 0.000000 14 C 3.378504 1.389445 2.121025 0.000000 15 H 4.251115 2.129937 2.436911 1.075982 0.000000 16 H 3.756949 2.127283 3.056268 1.074215 1.801293 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 -0.975418 1.206521 0.256538 2 1 0 -0.821132 1.278878 1.317150 3 1 0 -1.300391 2.125686 -0.198727 4 6 0 -1.412097 0.000154 -0.276924 5 1 0 -1.802554 0.000085 -1.279455 6 6 0 -0.975710 -1.206175 0.256834 7 1 0 -1.301150 -2.125429 -0.197916 8 1 0 -0.821124 -1.278154 1.317438 9 6 0 0.975815 1.206227 -0.256527 10 1 0 0.821536 1.278589 -1.317148 11 1 0 1.301173 2.125291 0.198664 12 6 0 1.412076 -0.000286 0.276939 13 1 0 1.802393 -0.000552 1.279525 14 6 0 0.975344 -1.206467 -0.256869 15 1 0 1.300316 -2.125824 0.198009 16 1 0 0.820878 -1.278425 -1.317482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903841 4.0403075 2.4736942 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8234261922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619320033 A.U. after 9 cycles Convg = 0.3650D-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 -0.000215625 -0.000093636 0.000148786 2 1 -0.000077319 0.000003566 0.000050971 3 1 0.000062395 0.000044829 -0.000018603 4 6 0.000173161 0.000009250 -0.000154412 5 1 -0.000145209 -0.000002036 0.000052515 6 6 -0.000221736 0.000095206 0.000159082 7 1 0.000071968 -0.000041888 -0.000030868 8 1 -0.000080955 -0.000005935 0.000044114 9 6 0.000221538 -0.000101189 -0.000161100 10 1 0.000079834 0.000004173 -0.000046216 11 1 -0.000071899 0.000045282 0.000024592 12 6 -0.000173302 -0.000002473 0.000157680 13 1 0.000149290 0.000006035 -0.000054004 14 6 0.000213470 0.000087199 -0.000144940 15 1 -0.000059984 -0.000041068 0.000022591 16 1 0.000074372 -0.000007314 -0.000050187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221736 RMS 0.000106047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053779 RMS 0.000015628 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 --- -0.02285 0.00920 0.01740 0.01794 0.01915 Eigenvalues --- 0.02211 0.02415 0.03238 0.03705 0.03882 Eigenvalues --- 0.04020 0.04157 0.04189 0.04492 0.04946 Eigenvalues --- 0.04964 0.05172 0.05297 0.05792 0.05983 Eigenvalues --- 0.06115 0.06821 0.06850 0.09628 0.10211 Eigenvalues --- 0.10229 0.10577 0.11412 0.24783 0.24884 Eigenvalues --- 0.25046 0.25884 0.26962 0.27539 0.27771 Eigenvalues --- 0.28216 0.31675 0.32346 0.32417 0.33069 Eigenvalues --- 0.36473 0.36475 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R21 R6 1 0.31438 -0.31386 0.23635 0.23591 -0.23566 R10 R25 R5 R22 R8 1 -0.23524 0.16398 -0.16327 0.16095 -0.16011 RFO step: Lambda0=1.938681334D-11 Lambda=-2.93423128D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040275 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R2 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R3 2.62569 -0.00002 0.00000 -0.00022 -0.00022 2.62547 R4 3.81263 0.00004 0.00000 0.00423 0.00423 3.81686 R5 4.51590 0.00005 0.00000 0.00331 0.00331 4.51921 R6 4.64056 0.00001 0.00000 0.00226 0.00226 4.64281 R7 5.05548 0.00001 0.00000 0.00275 0.00275 5.05823 R8 4.51591 0.00005 0.00000 0.00319 0.00319 4.51911 R9 5.24565 0.00002 0.00000 0.00190 0.00190 5.24756 R10 4.64037 0.00002 0.00000 0.00233 0.00233 4.64270 R11 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03312 R12 2.62567 -0.00002 0.00000 -0.00022 -0.00022 2.62546 R13 5.05556 0.00001 0.00000 0.00274 0.00274 5.05830 R14 5.24568 0.00002 0.00000 0.00207 0.00207 5.24775 R15 5.05522 0.00001 0.00000 0.00280 0.00280 5.05802 R16 5.24504 0.00002 0.00000 0.00201 0.00201 5.24705 R17 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R18 2.02999 0.00000 0.00000 0.00001 0.00001 2.03000 R19 5.05518 0.00001 0.00000 0.00281 0.00281 5.05799 R20 3.81261 0.00004 0.00000 0.00425 0.00425 3.81686 R21 4.64023 0.00002 0.00000 0.00238 0.00238 4.64261 R22 4.51618 0.00005 0.00000 0.00317 0.00317 4.51935 R23 4.64057 0.00001 0.00000 0.00228 0.00228 4.64285 R24 5.24472 0.00002 0.00000 0.00223 0.00223 5.24695 R25 4.51596 0.00005 0.00000 0.00332 0.00332 4.51928 R26 2.02999 0.00000 0.00000 0.00001 0.00001 2.03000 R27 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R28 2.62569 -0.00002 0.00000 -0.00022 -0.00022 2.62547 R29 2.03313 0.00000 0.00000 -0.00001 -0.00001 2.03312 R30 2.62567 -0.00002 0.00000 -0.00021 -0.00022 2.62546 R31 2.03331 0.00002 0.00000 0.00000 0.00000 2.03332 R32 2.02997 0.00000 0.00000 0.00001 0.00001 2.02999 A1 1.98624 0.00000 0.00000 0.00025 0.00025 1.98649 A2 2.07453 0.00001 0.00000 0.00020 0.00020 2.07472 A3 2.14142 0.00000 0.00000 -0.00068 -0.00068 2.14074 A4 1.43530 0.00001 0.00000 -0.00014 -0.00014 1.43516 A5 2.07638 0.00000 0.00000 0.00047 0.00046 2.07685 A6 1.49343 -0.00001 0.00000 -0.00054 -0.00054 1.49289 A7 1.52119 -0.00002 0.00000 -0.00088 -0.00088 1.52031 A8 2.28912 -0.00003 0.00000 -0.00122 -0.00122 2.28790 A9 2.22327 0.00000 0.00000 -0.00053 -0.00053 2.22274 A10 1.46233 0.00001 0.00000 -0.00003 -0.00003 1.46230 A11 0.76133 0.00000 0.00000 -0.00042 -0.00042 0.76091 A12 0.85999 -0.00001 0.00000 -0.00055 -0.00055 0.85944 A13 0.85210 0.00000 0.00000 -0.00041 -0.00041 0.85170 A14 2.06221 0.00001 0.00000 0.00022 0.00022 2.06243 A15 2.10320 -0.00001 0.00000 0.00004 0.00004 2.10324 A16 1.67927 0.00000 0.00000 0.00003 0.00003 1.67930 A17 1.86612 0.00000 0.00000 0.00006 0.00006 1.86618 A18 2.06223 0.00001 0.00000 0.00021 0.00020 2.06243 A19 1.90823 0.00001 0.00000 0.00039 0.00039 1.90862 A20 1.51363 0.00002 0.00000 0.00056 0.00056 1.51419 A21 1.90800 0.00001 0.00000 0.00041 0.00041 1.90841 A22 1.51337 0.00002 0.00000 0.00059 0.00059 1.51395 A23 1.67915 -0.00001 0.00000 0.00005 0.00005 1.67920 A24 1.86616 0.00000 0.00000 0.00007 0.00007 1.86623 A25 0.93563 -0.00001 0.00000 -0.00063 -0.00063 0.93500 A26 1.03844 -0.00001 0.00000 -0.00064 -0.00064 1.03780 A27 1.03842 -0.00002 0.00000 -0.00063 -0.00063 1.03779 A28 0.95735 -0.00002 0.00000 -0.00056 -0.00056 0.95679 A29 2.07647 0.00000 0.00000 0.00042 0.00042 2.07689 A30 2.07448 0.00001 0.00000 0.00024 0.00024 2.07472 A31 1.46244 0.00001 0.00000 -0.00005 -0.00005 1.46239 A32 2.22318 0.00000 0.00000 -0.00053 -0.00053 2.22265 A33 1.98620 0.00000 0.00000 0.00023 0.00023 1.98643 A34 2.28932 -0.00003 0.00000 -0.00127 -0.00127 2.28805 A35 1.52103 -0.00002 0.00000 -0.00087 -0.00087 1.52016 A36 1.49386 -0.00002 0.00000 -0.00063 -0.00063 1.49323 A37 1.43556 0.00001 0.00000 -0.00012 -0.00012 1.43544 A38 2.14146 0.00000 0.00000 -0.00060 -0.00060 2.14086 A39 0.85217 0.00000 0.00000 -0.00042 -0.00042 0.85176 A40 0.86000 -0.00001 0.00000 -0.00055 -0.00055 0.85945 A41 0.76134 0.00000 0.00000 -0.00041 -0.00041 0.76093 A42 0.76135 0.00000 0.00000 -0.00041 -0.00041 0.76094 A43 0.85998 -0.00001 0.00000 -0.00055 -0.00055 0.85944 A44 2.14140 0.00000 0.00000 -0.00059 -0.00059 2.14081 A45 1.49354 -0.00002 0.00000 -0.00059 -0.00059 1.49296 A46 0.85211 0.00000 0.00000 -0.00040 -0.00040 0.85170 A47 1.43527 0.00001 0.00000 -0.00008 -0.00008 1.43519 A48 1.52128 -0.00003 0.00000 -0.00092 -0.00092 1.52036 A49 2.22326 0.00000 0.00000 -0.00053 -0.00053 2.22273 A50 2.28922 -0.00003 0.00000 -0.00127 -0.00127 2.28796 A51 1.46230 0.00001 0.00000 -0.00003 -0.00003 1.46227 A52 1.98622 0.00000 0.00000 0.00023 0.00023 1.98645 A53 2.07449 0.00001 0.00000 0.00024 0.00024 2.07473 A54 2.07640 0.00000 0.00000 0.00043 0.00043 2.07683 A55 0.93564 -0.00001 0.00000 -0.00063 -0.00063 0.93502 A56 1.03847 -0.00002 0.00000 -0.00064 -0.00064 1.03783 A57 1.90814 0.00001 0.00000 0.00039 0.00039 1.90853 A58 1.67917 -0.00001 0.00000 0.00005 0.00005 1.67922 A59 1.03845 -0.00002 0.00000 -0.00064 -0.00064 1.03781 A60 0.95739 -0.00002 0.00000 -0.00056 -0.00056 0.95683 A61 1.51354 0.00002 0.00000 0.00056 0.00056 1.51410 A62 1.86620 0.00000 0.00000 0.00005 0.00005 1.86626 A63 1.67930 -0.00001 0.00000 0.00003 0.00003 1.67932 A64 1.90786 0.00002 0.00000 0.00044 0.00044 1.90830 A65 1.86618 0.00000 0.00000 0.00006 0.00006 1.86624 A66 1.51320 0.00002 0.00000 0.00062 0.00062 1.51383 A67 2.06225 0.00001 0.00000 0.00020 0.00020 2.06245 A68 2.10320 -0.00001 0.00000 0.00004 0.00004 2.10324 A69 2.06216 0.00001 0.00000 0.00023 0.00022 2.06239 A70 0.85215 0.00000 0.00000 -0.00042 -0.00042 0.85173 A71 0.86001 -0.00001 0.00000 -0.00055 -0.00055 0.85945 A72 1.46242 0.00000 0.00000 -0.00005 -0.00005 1.46237 A73 2.28911 -0.00002 0.00000 -0.00121 -0.00121 2.28789 A74 0.76132 0.00000 0.00000 -0.00042 -0.00042 0.76090 A75 2.22310 0.00000 0.00000 -0.00051 -0.00051 2.22260 A76 1.52087 -0.00002 0.00000 -0.00082 -0.00082 1.52004 A77 1.43572 0.00001 0.00000 -0.00020 -0.00020 1.43552 A78 1.49363 -0.00001 0.00000 -0.00056 -0.00056 1.49307 A79 2.14162 0.00000 0.00000 -0.00070 -0.00070 2.14092 A80 2.07646 0.00000 0.00000 0.00045 0.00045 2.07691 A81 2.07450 0.00001 0.00000 0.00020 0.00020 2.07470 A82 1.98624 0.00000 0.00000 0.00025 0.00025 1.98649 D1 2.87257 -0.00003 0.00000 -0.00014 -0.00014 2.87243 D2 -0.62724 0.00001 0.00000 0.00134 0.00134 -0.62590 D3 -1.38894 -0.00001 0.00000 0.00046 0.00047 -1.38848 D4 -1.74490 0.00000 0.00000 0.00068 0.00068 -1.74423 D5 0.31935 -0.00004 0.00000 -0.00189 -0.00189 0.31746 D6 3.10272 -0.00001 0.00000 -0.00041 -0.00041 3.10231 D7 2.34102 -0.00003 0.00000 -0.00129 -0.00129 2.33973 D8 1.98506 -0.00002 0.00000 -0.00108 -0.00108 1.98398 D9 -1.61080 -0.00001 0.00000 -0.00055 -0.00055 -1.61135 D10 1.17257 0.00002 0.00000 0.00093 0.00093 1.17350 D11 0.41087 0.00001 0.00000 0.00005 0.00005 0.41092 D12 0.05492 0.00001 0.00000 0.00026 0.00026 0.05518 D13 -2.02181 -0.00002 0.00000 -0.00058 -0.00058 -2.02239 D14 0.76156 0.00002 0.00000 0.00090 0.00090 0.76246 D15 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D16 -0.35610 0.00000 0.00000 0.00023 0.00023 -0.35587 D17 -2.54912 -0.00001 0.00000 -0.00039 -0.00039 -2.54951 D18 -3.00801 -0.00001 0.00000 -0.00036 -0.00036 -3.00837 D19 1.98547 -0.00001 0.00000 -0.00053 -0.00053 1.98494 D20 -2.15514 0.00000 0.00000 -0.00012 -0.00012 -2.15526 D21 -0.39371 -0.00001 0.00000 -0.00031 -0.00031 -0.39402 D22 -0.85260 -0.00001 0.00000 -0.00028 -0.00028 -0.85288 D23 -2.14230 -0.00002 0.00000 -0.00046 -0.00046 -2.14276 D24 0.00027 0.00000 0.00000 -0.00004 -0.00004 0.00023 D25 -2.07131 0.00000 0.00000 -0.00005 -0.00005 -2.07135 D26 -2.53019 0.00000 0.00000 -0.00002 -0.00002 -2.53021 D27 2.46329 0.00000 0.00000 -0.00019 -0.00019 2.46310 D28 -1.67733 0.00001 0.00000 0.00022 0.00022 -1.67710 D29 -3.09988 0.00000 0.00000 0.00007 0.00007 -3.09981 D30 2.72442 0.00000 0.00000 0.00010 0.00010 2.72452 D31 1.43471 -0.00001 0.00000 -0.00007 -0.00007 1.43464 D32 -2.70590 0.00001 0.00000 0.00034 0.00034 -2.70556 D33 -2.02882 -0.00001 0.00000 -0.00013 -0.00013 -2.02895 D34 -3.10312 0.00001 0.00000 0.00052 0.00052 -3.10260 D35 0.62687 -0.00001 0.00000 -0.00119 -0.00119 0.62569 D36 -0.76160 -0.00002 0.00000 -0.00089 -0.00089 -0.76249 D37 -1.17321 -0.00002 0.00000 -0.00085 -0.00085 -1.17406 D38 -0.31975 0.00005 0.00000 0.00200 0.00200 -0.31775 D39 -2.87294 0.00003 0.00000 0.00029 0.00029 -2.87265 D40 2.02177 0.00002 0.00000 0.00059 0.00059 2.02236 D41 1.61016 0.00001 0.00000 0.00063 0.00063 1.61079 D42 -2.34163 0.00003 0.00000 0.00143 0.00143 -2.34020 D43 1.38836 0.00001 0.00000 -0.00028 -0.00028 1.38808 D44 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00010 D45 -0.41172 -0.00001 0.00000 0.00006 0.00006 -0.41166 D46 -1.98580 0.00003 0.00000 0.00122 0.00122 -1.98458 D47 1.74419 0.00001 0.00000 -0.00048 -0.00048 1.74370 D48 0.35571 0.00000 0.00000 -0.00019 -0.00019 0.35552 D49 -0.05590 -0.00001 0.00000 -0.00014 -0.00014 -0.05604 D50 2.46314 0.00000 0.00000 -0.00012 -0.00012 2.46302 D51 1.43454 0.00000 0.00000 -0.00001 -0.00001 1.43453 D52 1.98529 -0.00001 0.00000 -0.00044 -0.00044 1.98485 D53 -2.14244 -0.00001 0.00000 -0.00043 -0.00042 -2.14287 D54 -1.67738 0.00001 0.00000 0.00027 0.00028 -1.67710 D55 -2.70598 0.00001 0.00000 0.00038 0.00038 -2.70560 D56 -2.15523 0.00000 0.00000 -0.00005 -0.00005 -2.15528 D57 0.00022 0.00000 0.00000 -0.00003 -0.00003 0.00019 D58 -2.07134 0.00000 0.00000 0.00000 0.00000 -2.07134 D59 -3.09995 0.00000 0.00000 0.00011 0.00011 -3.09984 D60 -2.54919 -0.00001 0.00000 -0.00032 -0.00032 -2.54952 D61 -0.39374 -0.00001 0.00000 -0.00031 -0.00031 -0.39404 D62 -2.53021 0.00000 0.00000 0.00002 0.00002 -2.53019 D63 2.72437 0.00000 0.00000 0.00012 0.00012 2.72449 D64 -3.00806 -0.00001 0.00000 -0.00031 -0.00031 -3.00837 D65 -0.85261 -0.00001 0.00000 -0.00029 -0.00029 -0.85290 D66 -0.90287 0.00000 0.00000 -0.00032 -0.00032 -0.90320 D67 2.70572 -0.00001 0.00000 -0.00031 -0.00031 2.70541 D68 1.67719 -0.00001 0.00000 -0.00020 -0.00020 1.67699 D69 0.00027 0.00000 0.00000 -0.00004 -0.00004 0.00023 D70 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 D71 -1.43485 0.00001 0.00000 0.00010 0.00010 -1.43475 D72 -2.46337 0.00000 0.00000 0.00021 0.00021 -2.46317 D73 2.14289 0.00001 0.00000 0.00037 0.00037 2.14326 D74 -1.98469 0.00001 0.00000 0.00041 0.00041 -1.98428 D75 3.09918 0.00000 0.00000 0.00003 0.00003 3.09922 D76 2.07065 0.00000 0.00000 0.00015 0.00015 2.07080 D77 0.39373 0.00001 0.00000 0.00031 0.00031 0.39404 D78 2.54934 0.00001 0.00000 0.00035 0.00035 2.54969 D79 -2.72517 0.00000 0.00000 0.00001 0.00001 -2.72516 D80 2.52948 0.00000 0.00000 0.00012 0.00012 2.52961 D81 0.85256 0.00001 0.00000 0.00029 0.00029 0.85285 D82 3.00817 0.00001 0.00000 0.00033 0.00033 3.00850 D83 0.39371 0.00001 0.00000 0.00031 0.00031 0.39402 D84 0.85253 0.00001 0.00000 0.00031 0.00031 0.85283 D85 0.00022 0.00000 0.00000 -0.00003 -0.00003 0.00019 D86 2.14285 0.00001 0.00000 0.00036 0.00036 2.14321 D87 2.54944 0.00001 0.00000 0.00028 0.00028 2.54972 D88 3.00826 0.00001 0.00000 0.00028 0.00028 3.00853 D89 2.15596 0.00000 0.00000 -0.00007 -0.00007 2.15589 D90 -1.98460 0.00001 0.00000 0.00033 0.00033 -1.98427 D91 3.09925 0.00000 0.00000 0.00000 0.00000 3.09925 D92 -2.72512 0.00000 0.00000 -0.00001 -0.00001 -2.72513 D93 2.70576 -0.00001 0.00000 -0.00035 -0.00035 2.70542 D94 -1.43479 0.00000 0.00000 0.00005 0.00005 -1.43474 D95 2.07070 0.00000 0.00000 0.00010 0.00010 2.07079 D96 2.52951 0.00000 0.00000 0.00009 0.00009 2.52961 D97 1.67721 -0.00001 0.00000 -0.00025 -0.00025 1.67696 D98 -2.46335 0.00000 0.00000 0.00015 0.00015 -2.46320 D99 -2.02940 -0.00001 0.00000 -0.00004 -0.00004 -2.02944 D100 -0.90240 0.00000 0.00000 -0.00040 -0.00040 -0.90279 D101 0.41086 0.00001 0.00000 0.00007 0.00007 0.41094 D102 0.05489 0.00001 0.00000 0.00030 0.00030 0.05519 D103 -1.61068 -0.00001 0.00000 -0.00055 -0.00055 -1.61122 D104 1.17260 0.00002 0.00000 0.00094 0.00094 1.17355 D105 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00010 D106 -0.35609 0.00000 0.00000 0.00024 0.00024 -0.35585 D107 -2.02166 -0.00002 0.00000 -0.00060 -0.00060 -2.02226 D108 0.76162 0.00002 0.00000 0.00089 0.00089 0.76251 D109 -1.38888 -0.00001 0.00000 0.00036 0.00036 -1.38852 D110 -1.74485 0.00000 0.00000 0.00059 0.00059 -1.74427 D111 2.87277 -0.00003 0.00000 -0.00026 -0.00026 2.87251 D112 -0.62714 0.00001 0.00000 0.00123 0.00123 -0.62591 D113 2.34116 -0.00003 0.00000 -0.00136 -0.00136 2.33980 D114 1.98519 -0.00002 0.00000 -0.00114 -0.00114 1.98405 D115 0.31962 -0.00005 0.00000 -0.00198 -0.00198 0.31764 D116 3.10290 -0.00001 0.00000 -0.00049 -0.00049 3.10241 D117 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D118 -0.41179 -0.00001 0.00000 0.00009 0.00009 -0.41170 D119 -2.34138 0.00003 0.00000 0.00134 0.00134 -2.34004 D120 1.38850 0.00001 0.00000 -0.00039 -0.00039 1.38810 D121 0.35567 0.00000 0.00000 -0.00017 -0.00017 0.35551 D122 -0.05598 -0.00001 0.00000 -0.00009 -0.00009 -0.05607 D123 -1.98556 0.00002 0.00000 0.00115 0.00115 -1.98441 D124 1.74431 0.00000 0.00000 -0.00058 -0.00058 1.74373 D125 -0.76167 -0.00002 0.00000 -0.00088 -0.00088 -0.76255 D126 -1.17333 -0.00002 0.00000 -0.00081 -0.00081 -1.17413 D127 -3.10291 0.00001 0.00000 0.00044 0.00044 -3.10247 D128 0.62696 -0.00001 0.00000 -0.00129 -0.00129 0.62567 D129 2.02162 0.00002 0.00000 0.00061 0.00061 2.02223 D130 1.60997 0.00001 0.00000 0.00068 0.00068 1.61065 D131 -0.31962 0.00004 0.00000 0.00193 0.00193 -0.31769 D132 -2.87293 0.00003 0.00000 0.00019 0.00019 -2.87273 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002100 0.001800 NO RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-1.467213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982861 1.205636 0.235489 2 1 0 -0.851422 1.277911 1.299187 3 1 0 -1.297631 2.124808 -0.226881 4 6 0 -1.406325 -0.000966 -0.307706 5 1 0 -1.775320 -0.001304 -1.318329 6 6 0 -0.981204 -1.206884 0.235686 7 1 0 -1.294905 -2.126595 -0.226342 8 1 0 -0.849472 -1.278737 1.299385 9 6 0 0.981272 1.206955 -0.235424 10 1 0 0.849797 1.279135 -1.299130 11 1 0 1.294888 2.126508 0.226977 12 6 0 1.406295 0.000883 0.307717 13 1 0 1.775168 0.000935 1.318386 14 6 0 0.982797 -1.205563 -0.235771 15 1 0 1.297580 -2.124894 0.226272 16 1 0 0.851211 -1.277501 -1.299474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074222 0.000000 3 H 1.075985 1.801449 0.000000 4 C 1.389341 2.127333 2.130085 0.000000 5 H 2.121095 3.056365 2.437170 1.075879 0.000000 6 C 2.412520 2.705935 3.378500 1.389331 2.121085 7 H 3.378523 3.756937 4.251404 2.130102 2.437231 8 H 2.705878 2.556649 3.756921 2.127329 3.056379 9 C 2.019797 2.391408 2.456812 2.676736 3.198652 10 H 2.391463 3.105704 2.544864 2.776988 2.920810 11 H 2.456872 2.544876 2.631947 3.479738 4.042491 12 C 2.676699 2.776887 3.479665 2.879163 3.573053 13 H 3.198546 2.920618 4.042373 3.572964 4.422469 14 C 3.146391 3.447912 4.036310 2.676589 3.198340 15 H 4.036450 4.165146 5.000044 3.479555 4.042046 16 H 3.447594 4.022702 4.164575 2.776619 2.920222 6 7 8 9 10 6 C 0.000000 7 H 1.075987 0.000000 8 H 1.074231 1.801421 0.000000 9 C 3.146406 4.036535 3.447598 0.000000 10 H 3.447972 4.165287 4.022749 1.074228 0.000000 11 H 4.036356 5.000141 4.164617 1.075987 1.801430 12 C 2.676573 3.479636 2.776566 1.389337 2.127340 13 H 3.198226 4.042019 2.920044 2.121103 3.056386 14 C 2.019795 2.456892 2.391500 2.412518 2.705946 15 H 2.456764 2.631699 2.545071 3.378526 3.756964 16 H 2.391537 2.545268 3.105865 2.705853 2.556636 11 12 13 14 15 11 H 0.000000 12 C 2.130073 0.000000 13 H 2.437191 1.075880 0.000000 14 C 3.378495 1.389332 2.121060 0.000000 15 H 4.251403 2.130114 2.437202 1.075985 0.000000 16 H 3.756884 2.127310 3.056352 1.074222 1.801450 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 -0.976518 1.206470 0.256570 2 1 0 -0.822124 1.278653 1.317185 3 1 0 -1.300391 2.125903 -0.198944 4 6 0 -1.412624 0.000221 -0.277327 5 1 0 -1.803314 0.000180 -1.279763 6 6 0 -0.976926 -1.206050 0.256823 7 1 0 -1.301300 -2.125501 -0.198302 8 1 0 -0.822363 -1.277996 1.317439 9 6 0 0.977011 1.206094 -0.256563 10 1 0 0.822705 1.278366 -1.317191 11 1 0 1.301307 2.125386 0.198938 12 6 0 1.412606 -0.000332 0.277339 13 1 0 1.803174 -0.000576 1.279823 14 6 0 0.976459 -1.206424 -0.256851 15 1 0 1.300337 -2.126017 0.198336 16 1 0 0.821918 -1.278270 -1.317468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904597 4.0349587 2.4719002 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7697407750 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619321945 A.U. after 8 cycles Convg = 0.2181D-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 -0.000048724 -0.000045074 0.000072146 2 1 -0.000045575 0.000000413 0.000026634 3 1 0.000022004 0.000016395 -0.000002429 4 6 0.000192556 0.000009032 -0.000109808 5 1 -0.000093215 -0.000000776 0.000039266 6 6 -0.000058783 0.000038807 0.000077714 7 1 0.000029949 -0.000013843 -0.000012116 8 1 -0.000043172 0.000002087 0.000020378 9 6 0.000057715 -0.000042764 -0.000079446 10 1 0.000042773 -0.000003761 -0.000022565 11 1 -0.000029237 0.000016428 0.000006701 12 6 -0.000192884 -0.000004971 0.000112906 13 1 0.000096796 0.000004546 -0.000040625 14 6 0.000047842 0.000040795 -0.000069051 15 1 -0.000020486 -0.000013550 0.000005917 16 1 0.000042440 -0.000003762 -0.000025622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192884 RMS 0.000060375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026240 RMS 0.000008014 Search for a saddle point. Step number 8 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 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02285 0.00793 0.01687 0.01741 0.01917 Eigenvalues --- 0.02157 0.02413 0.03240 0.03708 0.03849 Eigenvalues --- 0.04015 0.04158 0.04189 0.04468 0.04945 Eigenvalues --- 0.04962 0.05171 0.05314 0.05788 0.05980 Eigenvalues --- 0.06116 0.06819 0.06847 0.09627 0.10211 Eigenvalues --- 0.10223 0.10577 0.11411 0.24790 0.24890 Eigenvalues --- 0.25054 0.25880 0.26974 0.27552 0.27774 Eigenvalues --- 0.28226 0.31681 0.32352 0.32423 0.33075 Eigenvalues --- 0.36473 0.36474 Eigenvectors required to have negative eigenvalues: R4 R20 R23 R6 R21 1 -0.31411 0.31406 0.23616 -0.23584 0.23572 R10 R25 R5 R22 R8 1 -0.23543 0.16379 -0.16343 0.16076 -0.16026 RFO step: Lambda0=8.580561608D-12 Lambda=-6.37320059D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018449 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 R2 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R3 2.62547 -0.00001 0.00000 -0.00014 -0.00014 2.62534 R4 3.81686 0.00001 0.00000 0.00166 0.00166 3.81852 R5 4.51921 0.00002 0.00000 0.00170 0.00170 4.52091 R6 4.64281 0.00000 0.00000 0.00078 0.00078 4.64360 R7 5.05823 -0.00001 0.00000 0.00070 0.00070 5.05893 R8 4.51911 0.00003 0.00000 0.00168 0.00168 4.52079 R9 5.24756 0.00000 0.00000 0.00066 0.00066 5.24821 R10 4.64270 0.00000 0.00000 0.00085 0.00085 4.64355 R11 2.03312 0.00000 0.00000 -0.00002 -0.00002 2.03310 R12 2.62546 -0.00001 0.00000 -0.00013 -0.00013 2.62532 R13 5.05830 -0.00001 0.00000 0.00069 0.00069 5.05898 R14 5.24775 0.00000 0.00000 0.00067 0.00067 5.24842 R15 5.05802 -0.00001 0.00000 0.00074 0.00074 5.05876 R16 5.24705 0.00000 0.00000 0.00074 0.00074 5.24779 R17 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R18 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R19 5.05799 -0.00001 0.00000 0.00074 0.00074 5.05873 R20 3.81686 0.00001 0.00000 0.00167 0.00167 3.81853 R21 4.64261 0.00000 0.00000 0.00088 0.00088 4.64349 R22 4.51935 0.00002 0.00000 0.00166 0.00166 4.52101 R23 4.64285 0.00000 0.00000 0.00079 0.00079 4.64365 R24 5.24695 0.00000 0.00000 0.00080 0.00080 5.24775 R25 4.51928 0.00002 0.00000 0.00169 0.00169 4.52097 R26 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R27 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R28 2.62547 -0.00001 0.00000 -0.00013 -0.00013 2.62533 R29 2.03312 0.00000 0.00000 -0.00002 -0.00002 2.03310 R30 2.62546 -0.00001 0.00000 -0.00013 -0.00013 2.62532 R31 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R32 2.02999 0.00000 0.00000 0.00003 0.00003 2.03001 A1 1.98649 0.00000 0.00000 0.00010 0.00010 1.98659 A2 2.07472 0.00000 0.00000 0.00011 0.00011 2.07484 A3 2.14074 0.00001 0.00000 -0.00006 -0.00006 2.14068 A4 1.43516 0.00001 0.00000 0.00017 0.00017 1.43533 A5 2.07685 0.00000 0.00000 0.00014 0.00014 2.07699 A6 1.49289 0.00000 0.00000 -0.00021 -0.00021 1.49268 A7 1.52031 -0.00001 0.00000 -0.00038 -0.00038 1.51992 A8 2.28790 -0.00001 0.00000 -0.00047 -0.00047 2.28743 A9 2.22274 0.00000 0.00000 -0.00036 -0.00036 2.22238 A10 1.46230 0.00000 0.00000 -0.00012 -0.00012 1.46217 A11 0.76091 0.00000 0.00000 -0.00017 -0.00017 0.76074 A12 0.85944 0.00000 0.00000 -0.00020 -0.00020 0.85924 A13 0.85170 0.00000 0.00000 -0.00012 -0.00012 0.85157 A14 2.06243 0.00001 0.00000 0.00020 0.00020 2.06263 A15 2.10324 0.00000 0.00000 -0.00002 -0.00002 2.10321 A16 1.67930 0.00000 0.00000 0.00012 0.00012 1.67942 A17 1.86618 0.00000 0.00000 0.00015 0.00016 1.86634 A18 2.06243 0.00000 0.00000 0.00018 0.00018 2.06261 A19 1.90862 0.00001 0.00000 0.00032 0.00032 1.90893 A20 1.51419 0.00001 0.00000 0.00037 0.00037 1.51456 A21 1.90841 0.00001 0.00000 0.00034 0.00034 1.90875 A22 1.51395 0.00001 0.00000 0.00040 0.00040 1.51435 A23 1.67920 0.00000 0.00000 0.00014 0.00014 1.67934 A24 1.86623 0.00000 0.00000 0.00015 0.00015 1.86637 A25 0.93500 0.00000 0.00000 -0.00020 -0.00020 0.93480 A26 1.03780 0.00000 0.00000 -0.00024 -0.00024 1.03756 A27 1.03779 0.00000 0.00000 -0.00024 -0.00024 1.03755 A28 0.95679 -0.00001 0.00000 -0.00026 -0.00026 0.95654 A29 2.07689 0.00000 0.00000 0.00013 0.00013 2.07702 A30 2.07472 0.00000 0.00000 0.00012 0.00012 2.07484 A31 1.46239 0.00000 0.00000 -0.00014 -0.00014 1.46224 A32 2.22265 0.00000 0.00000 -0.00036 -0.00036 2.22229 A33 1.98643 0.00000 0.00000 0.00012 0.00012 1.98655 A34 2.28805 -0.00001 0.00000 -0.00052 -0.00052 2.28753 A35 1.52016 -0.00001 0.00000 -0.00038 -0.00038 1.51978 A36 1.49323 -0.00001 0.00000 -0.00029 -0.00029 1.49293 A37 1.43544 0.00001 0.00000 0.00015 0.00015 1.43559 A38 2.14086 0.00001 0.00000 -0.00006 -0.00006 2.14080 A39 0.85176 0.00000 0.00000 -0.00014 -0.00014 0.85162 A40 0.85945 0.00000 0.00000 -0.00020 -0.00020 0.85925 A41 0.76093 0.00000 0.00000 -0.00018 -0.00018 0.76075 A42 0.76094 0.00000 0.00000 -0.00018 -0.00018 0.76076 A43 0.85944 0.00000 0.00000 -0.00020 -0.00020 0.85924 A44 2.14081 0.00001 0.00000 -0.00005 -0.00005 2.14076 A45 1.49296 0.00000 0.00000 -0.00025 -0.00025 1.49270 A46 0.85170 0.00000 0.00000 -0.00013 -0.00013 0.85157 A47 1.43519 0.00001 0.00000 0.00019 0.00019 1.43538 A48 1.52036 -0.00001 0.00000 -0.00042 -0.00042 1.51995 A49 2.22273 0.00000 0.00000 -0.00037 -0.00037 2.22235 A50 2.28796 -0.00001 0.00000 -0.00051 -0.00051 2.28745 A51 1.46227 0.00000 0.00000 -0.00012 -0.00012 1.46215 A52 1.98645 0.00000 0.00000 0.00011 0.00011 1.98656 A53 2.07473 0.00000 0.00000 0.00011 0.00011 2.07485 A54 2.07683 0.00000 0.00000 0.00014 0.00014 2.07697 A55 0.93502 0.00000 0.00000 -0.00020 -0.00020 0.93481 A56 1.03783 0.00000 0.00000 -0.00024 -0.00024 1.03759 A57 1.90853 0.00001 0.00000 0.00032 0.00032 1.90885 A58 1.67922 0.00000 0.00000 0.00014 0.00014 1.67936 A59 1.03781 0.00000 0.00000 -0.00024 -0.00024 1.03757 A60 0.95683 -0.00001 0.00000 -0.00026 -0.00026 0.95656 A61 1.51410 0.00001 0.00000 0.00037 0.00037 1.51447 A62 1.86626 0.00000 0.00000 0.00015 0.00015 1.86640 A63 1.67932 0.00000 0.00000 0.00012 0.00012 1.67944 A64 1.90830 0.00001 0.00000 0.00037 0.00037 1.90866 A65 1.86624 0.00000 0.00000 0.00014 0.00014 1.86638 A66 1.51383 0.00001 0.00000 0.00043 0.00043 1.51425 A67 2.06245 0.00000 0.00000 0.00018 0.00018 2.06263 A68 2.10324 0.00000 0.00000 -0.00002 -0.00002 2.10322 A69 2.06239 0.00001 0.00000 0.00021 0.00021 2.06260 A70 0.85173 0.00000 0.00000 -0.00013 -0.00013 0.85160 A71 0.85945 0.00000 0.00000 -0.00020 -0.00020 0.85925 A72 1.46237 0.00000 0.00000 -0.00014 -0.00014 1.46223 A73 2.28789 -0.00001 0.00000 -0.00046 -0.00046 2.28743 A74 0.76090 0.00000 0.00000 -0.00017 -0.00017 0.76073 A75 2.22260 0.00000 0.00000 -0.00035 -0.00035 2.22225 A76 1.52004 -0.00001 0.00000 -0.00034 -0.00034 1.51971 A77 1.43552 0.00001 0.00000 0.00011 0.00011 1.43563 A78 1.49307 0.00000 0.00000 -0.00023 -0.00023 1.49283 A79 2.14092 0.00001 0.00000 -0.00009 -0.00009 2.14083 A80 2.07691 0.00000 0.00000 0.00013 0.00013 2.07704 A81 2.07470 0.00000 0.00000 0.00012 0.00012 2.07482 A82 1.98649 0.00000 0.00000 0.00010 0.00010 1.98659 D1 2.87243 -0.00002 0.00000 -0.00045 -0.00045 2.87198 D2 -0.62590 0.00000 0.00000 0.00070 0.00070 -0.62520 D3 -1.38848 -0.00001 0.00000 0.00011 0.00011 -1.38837 D4 -1.74423 -0.00001 0.00000 0.00018 0.00018 -1.74405 D5 0.31746 -0.00002 0.00000 -0.00113 -0.00113 0.31633 D6 3.10231 0.00000 0.00000 0.00002 0.00002 3.10233 D7 2.33973 -0.00001 0.00000 -0.00057 -0.00057 2.33916 D8 1.98398 -0.00001 0.00000 -0.00050 -0.00050 1.98348 D9 -1.61135 -0.00001 0.00000 -0.00037 -0.00037 -1.61172 D10 1.17350 0.00002 0.00000 0.00078 0.00078 1.17428 D11 0.41092 0.00001 0.00000 0.00019 0.00019 0.41112 D12 0.05518 0.00001 0.00000 0.00026 0.00026 0.05543 D13 -2.02239 -0.00001 0.00000 -0.00054 -0.00054 -2.02294 D14 0.76246 0.00001 0.00000 0.00061 0.00061 0.76307 D15 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00010 D16 -0.35587 0.00000 0.00000 0.00008 0.00008 -0.35578 D17 -2.54951 0.00000 0.00000 -0.00012 -0.00012 -2.54963 D18 -3.00837 0.00000 0.00000 -0.00013 -0.00013 -3.00850 D19 1.98494 -0.00001 0.00000 -0.00032 -0.00032 1.98462 D20 -2.15526 0.00000 0.00000 0.00009 0.00009 -2.15517 D21 -0.39402 -0.00001 0.00000 -0.00025 -0.00025 -0.39427 D22 -0.85288 -0.00001 0.00000 -0.00026 -0.00026 -0.85314 D23 -2.14276 -0.00001 0.00000 -0.00045 -0.00045 -2.14321 D24 0.00023 0.00000 0.00000 -0.00003 -0.00003 0.00019 D25 -2.07135 0.00000 0.00000 0.00003 0.00003 -2.07132 D26 -2.53021 0.00000 0.00000 0.00002 0.00002 -2.53019 D27 2.46310 0.00000 0.00000 -0.00017 -0.00017 2.46293 D28 -1.67710 0.00001 0.00000 0.00025 0.00025 -1.67686 D29 -3.09981 0.00000 0.00000 0.00012 0.00012 -3.09970 D30 2.72452 0.00000 0.00000 0.00010 0.00010 2.72462 D31 1.43464 0.00000 0.00000 -0.00008 -0.00008 1.43455 D32 -2.70556 0.00001 0.00000 0.00033 0.00033 -2.70523 D33 -2.02895 0.00000 0.00000 -0.00010 -0.00010 -2.02905 D34 -3.10260 0.00000 0.00000 0.00006 0.00006 -3.10253 D35 0.62569 0.00000 0.00000 -0.00065 -0.00065 0.62504 D36 -0.76249 -0.00001 0.00000 -0.00060 -0.00060 -0.76310 D37 -1.17406 -0.00002 0.00000 -0.00070 -0.00070 -1.17476 D38 -0.31775 0.00002 0.00000 0.00122 0.00122 -0.31653 D39 -2.87265 0.00002 0.00000 0.00051 0.00051 -2.87214 D40 2.02236 0.00001 0.00000 0.00055 0.00055 2.02291 D41 1.61079 0.00001 0.00000 0.00046 0.00046 1.61125 D42 -2.34020 0.00001 0.00000 0.00068 0.00068 -2.33952 D43 1.38808 0.00001 0.00000 -0.00003 -0.00003 1.38805 D44 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D45 -0.41166 0.00000 0.00000 -0.00008 -0.00008 -0.41174 D46 -1.98458 0.00001 0.00000 0.00063 0.00063 -1.98395 D47 1.74370 0.00001 0.00000 -0.00008 -0.00008 1.74362 D48 0.35552 0.00000 0.00000 -0.00003 -0.00003 0.35549 D49 -0.05604 0.00000 0.00000 -0.00013 -0.00013 -0.05617 D50 2.46302 0.00000 0.00000 -0.00013 -0.00013 2.46290 D51 1.43453 0.00000 0.00000 -0.00003 -0.00003 1.43449 D52 1.98485 -0.00001 0.00000 -0.00027 -0.00027 1.98458 D53 -2.14287 -0.00001 0.00000 -0.00041 -0.00041 -2.14328 D54 -1.67710 0.00001 0.00000 0.00026 0.00026 -1.67685 D55 -2.70560 0.00001 0.00000 0.00035 0.00035 -2.70525 D56 -2.15528 0.00000 0.00000 0.00012 0.00012 -2.15516 D57 0.00019 0.00000 0.00000 -0.00003 -0.00003 0.00016 D58 -2.07134 0.00000 0.00000 0.00004 0.00004 -2.07130 D59 -3.09984 0.00000 0.00000 0.00013 0.00013 -3.09970 D60 -2.54952 0.00000 0.00000 -0.00010 -0.00010 -2.54962 D61 -0.39404 -0.00001 0.00000 -0.00025 -0.00025 -0.39429 D62 -2.53019 0.00000 0.00000 0.00002 0.00002 -2.53017 D63 2.72449 0.00000 0.00000 0.00012 0.00012 2.72461 D64 -3.00837 0.00000 0.00000 -0.00012 -0.00012 -3.00849 D65 -0.85290 -0.00001 0.00000 -0.00026 -0.00026 -0.85316 D66 -0.90320 0.00001 0.00000 0.00001 0.00001 -0.90318 D67 2.70541 -0.00001 0.00000 -0.00031 -0.00031 2.70510 D68 1.67699 -0.00001 0.00000 -0.00023 -0.00023 1.67676 D69 0.00023 0.00000 0.00000 -0.00003 -0.00003 0.00019 D70 2.15588 0.00000 0.00000 -0.00019 -0.00019 2.15568 D71 -1.43475 0.00000 0.00000 0.00010 0.00010 -1.43465 D72 -2.46317 0.00000 0.00000 0.00018 0.00018 -2.46299 D73 2.14326 0.00001 0.00000 0.00037 0.00037 2.14363 D74 -1.98428 0.00001 0.00000 0.00021 0.00021 -1.98407 D75 3.09922 0.00000 0.00000 -0.00002 -0.00002 3.09919 D76 2.07080 0.00000 0.00000 0.00006 0.00006 2.07086 D77 0.39404 0.00001 0.00000 0.00025 0.00025 0.39429 D78 2.54969 0.00000 0.00000 0.00009 0.00009 2.54978 D79 -2.72516 0.00000 0.00000 0.00000 0.00000 -2.72516 D80 2.52961 0.00000 0.00000 0.00007 0.00007 2.52968 D81 0.85285 0.00001 0.00000 0.00027 0.00027 0.85312 D82 3.00850 0.00000 0.00000 0.00011 0.00011 3.00860 D83 0.39402 0.00001 0.00000 0.00025 0.00025 0.39427 D84 0.85283 0.00001 0.00000 0.00027 0.00027 0.85310 D85 0.00019 0.00000 0.00000 -0.00003 -0.00003 0.00016 D86 2.14321 0.00001 0.00000 0.00036 0.00036 2.14357 D87 2.54972 0.00000 0.00000 0.00006 0.00006 2.54978 D88 3.00853 0.00000 0.00000 0.00009 0.00009 3.00862 D89 2.15589 0.00000 0.00000 -0.00022 -0.00022 2.15567 D90 -1.98427 0.00001 0.00000 0.00017 0.00017 -1.98410 D91 3.09925 0.00000 0.00000 -0.00004 -0.00004 3.09921 D92 -2.72513 0.00000 0.00000 -0.00002 -0.00002 -2.72515 D93 2.70542 -0.00001 0.00000 -0.00032 -0.00032 2.70510 D94 -1.43474 0.00000 0.00000 0.00006 0.00006 -1.43468 D95 2.07079 0.00000 0.00000 0.00005 0.00005 2.07084 D96 2.52961 0.00000 0.00000 0.00007 0.00007 2.52968 D97 1.67696 -0.00001 0.00000 -0.00023 -0.00023 1.67673 D98 -2.46320 0.00000 0.00000 0.00015 0.00015 -2.46304 D99 -2.02944 0.00000 0.00000 -0.00002 -0.00002 -2.02946 D100 -0.90279 0.00000 0.00000 -0.00005 -0.00005 -0.90285 D101 0.41094 0.00001 0.00000 0.00020 0.00020 0.41114 D102 0.05519 0.00001 0.00000 0.00027 0.00027 0.05546 D103 -1.61122 -0.00001 0.00000 -0.00038 -0.00038 -1.61161 D104 1.17355 0.00002 0.00000 0.00079 0.00079 1.17433 D105 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D106 -0.35585 0.00000 0.00000 0.00009 0.00009 -0.35576 D107 -2.02226 -0.00001 0.00000 -0.00057 -0.00057 -2.02283 D108 0.76251 0.00001 0.00000 0.00060 0.00060 0.76311 D109 -1.38852 -0.00001 0.00000 0.00009 0.00009 -1.38842 D110 -1.74427 -0.00001 0.00000 0.00016 0.00016 -1.74410 D111 2.87251 -0.00002 0.00000 -0.00049 -0.00049 2.87202 D112 -0.62591 0.00000 0.00000 0.00068 0.00068 -0.62523 D113 2.33980 -0.00001 0.00000 -0.00062 -0.00062 2.33918 D114 1.98405 -0.00001 0.00000 -0.00055 -0.00055 1.98350 D115 0.31764 -0.00002 0.00000 -0.00121 -0.00121 0.31644 D116 3.10241 0.00000 0.00000 -0.00004 -0.00004 3.10237 D117 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00010 D118 -0.41170 0.00000 0.00000 -0.00007 -0.00007 -0.41177 D119 -2.34004 0.00001 0.00000 0.00062 0.00062 -2.33942 D120 1.38810 0.00001 0.00000 -0.00006 -0.00006 1.38805 D121 0.35551 0.00000 0.00000 -0.00003 -0.00003 0.35548 D122 -0.05607 0.00000 0.00000 -0.00012 -0.00012 -0.05619 D123 -1.98441 0.00001 0.00000 0.00057 0.00057 -1.98384 D124 1.74373 0.00001 0.00000 -0.00010 -0.00010 1.74363 D125 -0.76255 -0.00001 0.00000 -0.00059 -0.00059 -0.76315 D126 -1.17413 -0.00002 0.00000 -0.00068 -0.00068 -1.17481 D127 -3.10247 0.00000 0.00000 0.00001 0.00001 -3.10247 D128 0.62567 0.00000 0.00000 -0.00067 -0.00067 0.62500 D129 2.02223 0.00001 0.00000 0.00057 0.00057 2.02280 D130 1.61065 0.00001 0.00000 0.00048 0.00048 1.61113 D131 -0.31769 0.00002 0.00000 0.00117 0.00117 -0.31652 D132 -2.87273 0.00002 0.00000 0.00050 0.00050 -2.87224 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000943 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-3.186664D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0198 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3915 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4569 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6767 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3914 -DE/DX = 0.0 ! ! R9 R(2,12) 2.7769 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4568 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6767 -DE/DX = 0.0 ! ! R14 R(4,10) 2.777 -DE/DX = 0.0 ! ! R15 R(4,14) 2.6766 -DE/DX = 0.0 ! ! R16 R(4,16) 2.7766 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,12) 2.6766 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0198 -DE/DX = 0.0 ! ! R21 R(6,15) 2.4568 -DE/DX = 0.0 ! ! R22 R(6,16) 2.3915 -DE/DX = 0.0 ! ! R23 R(7,14) 2.4569 -DE/DX = 0.0 ! ! R24 R(8,12) 2.7766 -DE/DX = 0.0 ! ! R25 R(8,14) 2.3915 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R27 R(9,11) 1.076 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8176 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.873 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.6555 -DE/DX = 0.0 ! ! A4 A(2,1,11) 82.2284 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.9946 -DE/DX = 0.0 ! ! A6 A(3,1,10) 85.5365 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.1073 -DE/DX = 0.0 ! ! A8 A(3,1,12) 131.087 -DE/DX = 0.0 ! ! A9 A(4,1,11) 127.3537 -DE/DX = 0.0 ! ! A10 A(4,1,12) 83.7834 -DE/DX = 0.0 ! ! A11 A(10,1,11) 43.5972 -DE/DX = 0.0 ! ! A12 A(10,1,12) 49.2423 -DE/DX = 0.0 ! ! A13 A(11,1,12) 48.7986 -DE/DX = 0.0 ! ! A14 A(1,4,5) 118.1686 -DE/DX = 0.0 ! ! A15 A(1,4,6) 120.5066 -DE/DX = 0.0 ! ! A16 A(1,4,14) 96.2166 -DE/DX = 0.0 ! ! A17 A(1,4,16) 106.9245 -DE/DX = 0.0 ! ! A18 A(5,4,6) 118.1686 -DE/DX = 0.0 ! ! A19 A(5,4,9) 109.3557 -DE/DX = 0.0 ! ! A20 A(5,4,10) 86.7569 -DE/DX = 0.0 ! ! A21 A(5,4,14) 109.344 -DE/DX = 0.0 ! ! A22 A(5,4,16) 86.7432 -DE/DX = 0.0 ! ! A23 A(6,4,9) 96.2112 -DE/DX = 0.0 ! ! A24 A(6,4,10) 106.9269 -DE/DX = 0.0 ! ! A25 A(9,4,14) 53.5718 -DE/DX = 0.0 ! ! A26 A(9,4,16) 59.4617 -DE/DX = 0.0 ! ! A27 A(10,4,14) 59.4609 -DE/DX = 0.0 ! ! A28 A(10,4,16) 54.8202 -DE/DX = 0.0 ! ! A29 A(4,6,7) 118.997 -DE/DX = 0.0 ! ! A30 A(4,6,8) 118.8727 -DE/DX = 0.0 ! ! A31 A(4,6,12) 83.7885 -DE/DX = 0.0 ! ! A32 A(4,6,15) 127.3484 -DE/DX = 0.0 ! ! A33 A(7,6,8) 113.8139 -DE/DX = 0.0 ! ! A34 A(7,6,12) 131.0954 -DE/DX = 0.0 ! ! A35 A(7,6,15) 87.0987 -DE/DX = 0.0 ! ! A36 A(7,6,16) 85.5557 -DE/DX = 0.0 ! ! A37 A(8,6,15) 82.2446 -DE/DX = 0.0 ! ! A38 A(8,6,16) 122.6623 -DE/DX = 0.0 ! ! A39 A(12,6,15) 48.802 -DE/DX = 0.0 ! ! A40 A(12,6,16) 49.2426 -DE/DX = 0.0 ! ! A41 A(15,6,16) 43.5982 -DE/DX = 0.0 ! ! A42 A(2,9,3) 43.5988 -DE/DX = 0.0 ! ! A43 A(2,9,4) 49.242 -DE/DX = 0.0 ! ! A44 A(2,9,10) 122.6594 -DE/DX = 0.0 ! ! A45 A(2,9,11) 85.54 -DE/DX = 0.0 ! ! A46 A(3,9,4) 48.7989 -DE/DX = 0.0 ! ! A47 A(3,9,10) 82.2306 -DE/DX = 0.0 ! ! A48 A(3,9,11) 87.1104 -DE/DX = 0.0 ! ! A49 A(3,9,12) 127.3528 -DE/DX = 0.0 ! ! A50 A(4,9,11) 131.0903 -DE/DX = 0.0 ! ! A51 A(4,9,12) 83.7821 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8151 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8735 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.9938 -DE/DX = 0.0 ! ! A55 A(1,12,6) 53.5724 -DE/DX = 0.0 ! ! A56 A(1,12,8) 59.4634 -DE/DX = 0.0 ! ! A57 A(1,12,13) 109.3509 -DE/DX = 0.0 ! ! A58 A(1,12,14) 96.2121 -DE/DX = 0.0 ! ! A59 A(2,12,6) 59.4621 -DE/DX = 0.0 ! ! A60 A(2,12,8) 54.8221 -DE/DX = 0.0 ! ! A61 A(2,12,13) 86.7514 -DE/DX = 0.0 ! ! A62 A(2,12,14) 106.9286 -DE/DX = 0.0 ! ! A63 A(6,12,9) 96.2182 -DE/DX = 0.0 ! ! A64 A(6,12,13) 109.3374 -DE/DX = 0.0 ! ! A65 A(8,12,9) 106.9274 -DE/DX = 0.0 ! ! A66 A(8,12,13) 86.7359 -DE/DX = 0.0 ! ! A67 A(9,12,13) 118.1697 -DE/DX = 0.0 ! ! A68 A(9,12,14) 120.5068 -DE/DX = 0.0 ! ! A69 A(13,12,14) 118.1661 -DE/DX = 0.0 ! ! A70 A(4,14,7) 48.8005 -DE/DX = 0.0 ! ! A71 A(4,14,8) 49.2431 -DE/DX = 0.0 ! ! A72 A(4,14,12) 83.7879 -DE/DX = 0.0 ! ! A73 A(4,14,15) 131.0867 -DE/DX = 0.0 ! ! A74 A(7,14,8) 43.5965 -DE/DX = 0.0 ! ! A75 A(7,14,12) 127.3454 -DE/DX = 0.0 ! ! A76 A(7,14,15) 87.0921 -DE/DX = 0.0 ! ! A77 A(7,14,16) 82.2492 -DE/DX = 0.0 ! ! A78 A(8,14,15) 85.5464 -DE/DX = 0.0 ! ! A79 A(8,14,16) 122.6657 -DE/DX = 0.0 ! ! A80 A(12,14,15) 118.9981 -DE/DX = 0.0 ! ! A81 A(12,14,16) 118.8715 -DE/DX = 0.0 ! ! A82 A(15,14,16) 113.8177 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5783 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8615 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) -79.554 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -99.9368 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 18.1891 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 177.7492 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) 134.0568 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 113.6739 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -92.3235 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 67.2366 -DE/DX = 0.0 ! ! D11 D(11,1,4,14) 23.5442 -DE/DX = 0.0 ! ! D12 D(11,1,4,16) 3.1613 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) -115.8745 -DE/DX = 0.0 ! ! D14 D(12,1,4,6) 43.6857 -DE/DX = 0.0 ! ! D15 D(12,1,4,14) -0.0068 -DE/DX = 0.0 ! ! D16 D(12,1,4,16) -20.3896 -DE/DX = 0.0 ! ! D17 D(3,1,12,6) -146.0762 -DE/DX = 0.0 ! ! D18 D(3,1,12,8) -172.3666 -DE/DX = 0.0 ! ! D19 D(3,1,12,13) 113.7287 -DE/DX = 0.0 ! ! D20 D(3,1,12,14) -123.4874 -DE/DX = 0.0 ! ! D21 D(4,1,12,6) -22.5758 -DE/DX = 0.0 ! ! D22 D(4,1,12,8) -48.8662 -DE/DX = 0.0 ! ! D23 D(4,1,12,13) -122.7709 -DE/DX = 0.0 ! ! D24 D(4,1,12,14) 0.0131 -DE/DX = 0.0 ! ! D25 D(10,1,12,6) -118.6797 -DE/DX = 0.0 ! ! D26 D(10,1,12,8) -144.9702 -DE/DX = 0.0 ! ! D27 D(10,1,12,13) 141.1251 -DE/DX = 0.0 ! ! D28 D(10,1,12,14) -96.0909 -DE/DX = 0.0 ! ! D29 D(11,1,12,6) -177.6061 -DE/DX = 0.0 ! ! D30 D(11,1,12,8) 156.1034 -DE/DX = 0.0 ! ! D31 D(11,1,12,13) 82.1987 -DE/DX = 0.0 ! ! D32 D(11,1,12,14) -155.0173 -DE/DX = 0.0 ! ! D33 D(1,2,9,12) -116.2503 -DE/DX = 0.0 ! ! D34 D(1,4,6,7) -177.7658 -DE/DX = 0.0 ! ! D35 D(1,4,6,8) 35.8492 -DE/DX = 0.0 ! ! D36 D(1,4,6,12) -43.6877 -DE/DX = 0.0 ! ! D37 D(1,4,6,15) -67.2685 -DE/DX = 0.0 ! ! D38 D(5,4,6,7) -18.2056 -DE/DX = 0.0 ! ! D39 D(5,4,6,8) -164.5907 -DE/DX = 0.0 ! ! D40 D(5,4,6,12) 115.8724 -DE/DX = 0.0 ! ! D41 D(5,4,6,15) 92.2917 -DE/DX = 0.0 ! ! D42 D(9,4,6,7) -134.0837 -DE/DX = 0.0 ! ! D43 D(9,4,6,8) 79.5312 -DE/DX = 0.0 ! ! D44 D(9,4,6,12) -0.0057 -DE/DX = 0.0 ! ! D45 D(9,4,6,15) -23.5864 -DE/DX = 0.0 ! ! D46 D(10,4,6,7) -113.7081 -DE/DX = 0.0 ! ! D47 D(10,4,6,8) 99.9068 -DE/DX = 0.0 ! ! D48 D(10,4,6,12) 20.37 -DE/DX = 0.0 ! ! D49 D(10,4,6,15) -3.2108 -DE/DX = 0.0 ! ! D50 D(5,4,9,2) 141.1209 -DE/DX = 0.0 ! ! D51 D(5,4,9,3) 82.1923 -DE/DX = 0.0 ! ! D52 D(5,4,9,11) 113.7234 -DE/DX = 0.0 ! ! D53 D(5,4,9,12) -122.7772 -DE/DX = 0.0 ! ! D54 D(6,4,9,2) -96.091 -DE/DX = 0.0 ! ! D55 D(6,4,9,3) -155.0196 -DE/DX = 0.0 ! ! D56 D(6,4,9,11) -123.4885 -DE/DX = 0.0 ! ! D57 D(6,4,9,12) 0.0109 -DE/DX = 0.0 ! ! D58 D(14,4,9,2) -118.679 -DE/DX = 0.0 ! ! D59 D(14,4,9,3) -177.6076 -DE/DX = 0.0 ! ! D60 D(14,4,9,11) -146.0765 -DE/DX = 0.0 ! ! D61 D(14,4,9,12) -22.5771 -DE/DX = 0.0 ! ! D62 D(16,4,9,2) -144.9695 -DE/DX = 0.0 ! ! D63 D(16,4,9,3) 156.1019 -DE/DX = 0.0 ! ! D64 D(16,4,9,11) -172.3669 -DE/DX = 0.0 ! ! D65 D(16,4,9,12) -48.8675 -DE/DX = 0.0 ! ! D66 D(9,4,10,1) -51.7495 -DE/DX = 0.0 ! ! D67 D(1,4,14,7) 155.0083 -DE/DX = 0.0 ! ! D68 D(1,4,14,8) 96.0843 -DE/DX = 0.0 ! ! D69 D(1,4,14,12) 0.0131 -DE/DX = 0.0 ! ! D70 D(1,4,14,15) 123.5226 -DE/DX = 0.0 ! ! D71 D(5,4,14,7) -82.2051 -DE/DX = 0.0 ! ! D72 D(5,4,14,8) -141.1291 -DE/DX = 0.0 ! ! D73 D(5,4,14,12) 122.7997 -DE/DX = 0.0 ! ! D74 D(5,4,14,15) -113.6907 -DE/DX = 0.0 ! ! D75 D(9,4,14,7) 177.5721 -DE/DX = 0.0 ! ! D76 D(9,4,14,8) 118.6481 -DE/DX = 0.0 ! ! D77 D(9,4,14,12) 22.5769 -DE/DX = 0.0 ! ! D78 D(9,4,14,15) 146.0865 -DE/DX = 0.0 ! ! D79 D(10,4,14,7) -156.1402 -DE/DX = 0.0 ! ! D80 D(10,4,14,8) 144.9358 -DE/DX = 0.0 ! ! D81 D(10,4,14,12) 48.8646 -DE/DX = 0.0 ! ! D82 D(10,4,14,15) 172.3742 -DE/DX = 0.0 ! ! D83 D(4,6,12,1) 22.5757 -DE/DX = 0.0 ! ! D84 D(4,6,12,2) 48.8637 -DE/DX = 0.0 ! ! D85 D(4,6,12,9) 0.0109 -DE/DX = 0.0 ! ! D86 D(4,6,12,13) 122.7971 -DE/DX = 0.0 ! ! D87 D(7,6,12,1) 146.0882 -DE/DX = 0.0 ! ! D88 D(7,6,12,2) 172.3761 -DE/DX = 0.0 ! ! D89 D(7,6,12,9) 123.5234 -DE/DX = 0.0 ! ! D90 D(7,6,12,13) -113.6904 -DE/DX = 0.0 ! ! D91 D(15,6,12,1) 177.5738 -DE/DX = 0.0 ! ! D92 D(15,6,12,2) -156.1383 -DE/DX = 0.0 ! ! D93 D(15,6,12,9) 155.009 -DE/DX = 0.0 ! ! D94 D(15,6,12,13) -82.2048 -DE/DX = 0.0 ! ! D95 D(16,6,12,1) 118.6478 -DE/DX = 0.0 ! ! D96 D(16,6,12,2) 144.9357 -DE/DX = 0.0 ! ! D97 D(16,6,12,9) 96.083 -DE/DX = 0.0 ! ! D98 D(16,6,12,13) -141.1308 -DE/DX = 0.0 ! ! D99 D(14,6,16,4) -116.2783 -DE/DX = 0.0 ! ! D100 D(6,8,12,14) -51.7263 -DE/DX = 0.0 ! ! D101 D(3,9,12,6) 23.5449 -DE/DX = 0.0 ! ! D102 D(3,9,12,8) 3.162 -DE/DX = 0.0 ! ! D103 D(3,9,12,13) -92.3162 -DE/DX = 0.0 ! ! D104 D(3,9,12,14) 67.2392 -DE/DX = 0.0 ! ! D105 D(4,9,12,6) -0.0057 -DE/DX = 0.0 ! ! D106 D(4,9,12,8) -20.3886 -DE/DX = 0.0 ! ! D107 D(4,9,12,13) -115.8668 -DE/DX = 0.0 ! ! D108 D(4,9,12,14) 43.6886 -DE/DX = 0.0 ! ! D109 D(10,9,12,6) -79.5562 -DE/DX = 0.0 ! ! D110 D(10,9,12,8) -99.9391 -DE/DX = 0.0 ! ! D111 D(10,9,12,13) 164.5827 -DE/DX = 0.0 ! ! D112 D(10,9,12,14) -35.8619 -DE/DX = 0.0 ! ! D113 D(11,9,12,6) 134.0606 -DE/DX = 0.0 ! ! D114 D(11,9,12,8) 113.6777 -DE/DX = 0.0 ! ! D115 D(11,9,12,13) 18.1995 -DE/DX = 0.0 ! ! D116 D(11,9,12,14) 177.7549 -DE/DX = 0.0 ! ! D117 D(1,12,14,4) -0.0068 -DE/DX = 0.0 ! ! D118 D(1,12,14,7) -23.5886 -DE/DX = 0.0 ! ! D119 D(1,12,14,15) -134.0743 -DE/DX = 0.0 ! ! D120 D(1,12,14,16) 79.5325 -DE/DX = 0.0 ! ! D121 D(2,12,14,4) 20.3691 -DE/DX = 0.0 ! ! D122 D(2,12,14,7) -3.2127 -DE/DX = 0.0 ! ! D123 D(2,12,14,15) -113.6984 -DE/DX = 0.0 ! ! D124 D(2,12,14,16) 99.9084 -DE/DX = 0.0 ! ! D125 D(9,12,14,4) -43.691 -DE/DX = 0.0 ! ! D126 D(9,12,14,7) -67.2728 -DE/DX = 0.0 ! ! D127 D(9,12,14,15) -177.7585 -DE/DX = 0.0 ! ! D128 D(9,12,14,16) 35.8483 -DE/DX = 0.0 ! ! D129 D(13,12,14,4) 115.8652 -DE/DX = 0.0 ! ! D130 D(13,12,14,7) 92.2833 -DE/DX = 0.0 ! ! D131 D(13,12,14,15) -18.2024 -DE/DX = 0.0 ! ! D132 D(13,12,14,16) -164.5956 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982861 1.205636 0.235489 2 1 0 -0.851422 1.277911 1.299187 3 1 0 -1.297631 2.124808 -0.226881 4 6 0 -1.406325 -0.000966 -0.307706 5 1 0 -1.775320 -0.001304 -1.318329 6 6 0 -0.981204 -1.206884 0.235686 7 1 0 -1.294905 -2.126595 -0.226342 8 1 0 -0.849472 -1.278737 1.299385 9 6 0 0.981272 1.206955 -0.235424 10 1 0 0.849797 1.279135 -1.299130 11 1 0 1.294888 2.126508 0.226977 12 6 0 1.406295 0.000883 0.307717 13 1 0 1.775168 0.000935 1.318386 14 6 0 0.982797 -1.205563 -0.235771 15 1 0 1.297580 -2.124894 0.226272 16 1 0 0.851211 -1.277501 -1.299474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074222 0.000000 3 H 1.075985 1.801449 0.000000 4 C 1.389341 2.127333 2.130085 0.000000 5 H 2.121095 3.056365 2.437170 1.075879 0.000000 6 C 2.412520 2.705935 3.378500 1.389331 2.121085 7 H 3.378523 3.756937 4.251404 2.130102 2.437231 8 H 2.705878 2.556649 3.756921 2.127329 3.056379 9 C 2.019797 2.391408 2.456812 2.676736 3.198652 10 H 2.391463 3.105704 2.544864 2.776988 2.920810 11 H 2.456872 2.544876 2.631947 3.479738 4.042491 12 C 2.676699 2.776887 3.479665 2.879163 3.573053 13 H 3.198546 2.920618 4.042373 3.572964 4.422469 14 C 3.146391 3.447912 4.036310 2.676589 3.198340 15 H 4.036450 4.165146 5.000044 3.479555 4.042046 16 H 3.447594 4.022702 4.164575 2.776619 2.920222 6 7 8 9 10 6 C 0.000000 7 H 1.075987 0.000000 8 H 1.074231 1.801421 0.000000 9 C 3.146406 4.036535 3.447598 0.000000 10 H 3.447972 4.165287 4.022749 1.074228 0.000000 11 H 4.036356 5.000141 4.164617 1.075987 1.801430 12 C 2.676573 3.479636 2.776566 1.389337 2.127340 13 H 3.198226 4.042019 2.920044 2.121103 3.056386 14 C 2.019795 2.456892 2.391500 2.412518 2.705946 15 H 2.456764 2.631699 2.545071 3.378526 3.756964 16 H 2.391537 2.545268 3.105865 2.705853 2.556636 11 12 13 14 15 11 H 0.000000 12 C 2.130073 0.000000 13 H 2.437191 1.075880 0.000000 14 C 3.378495 1.389332 2.121060 0.000000 15 H 4.251403 2.130114 2.437202 1.075985 0.000000 16 H 3.756884 2.127310 3.056352 1.074222 1.801450 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 -0.976518 1.206470 0.256570 2 1 0 -0.822124 1.278653 1.317185 3 1 0 -1.300391 2.125903 -0.198944 4 6 0 -1.412624 0.000221 -0.277327 5 1 0 -1.803314 0.000180 -1.279763 6 6 0 -0.976926 -1.206050 0.256823 7 1 0 -1.301300 -2.125501 -0.198302 8 1 0 -0.822363 -1.277996 1.317439 9 6 0 0.977011 1.206094 -0.256563 10 1 0 0.822705 1.278366 -1.317191 11 1 0 1.301307 2.125386 0.198938 12 6 0 1.412606 -0.000332 0.277339 13 1 0 1.803174 -0.000576 1.279823 14 6 0 0.976459 -1.206424 -0.256851 15 1 0 1.300337 -2.126017 0.198336 16 1 0 0.821918 -1.278270 -1.317468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904597 4.0349587 2.4719002 ********************************************************************** 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 -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10059 -1.03223 -0.95532 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57222 -0.52889 -0.50787 -0.50750 -0.50298 Alpha occ. eigenvalues -- -0.47907 -0.33727 -0.28104 Alpha virt. eigenvalues -- 0.14398 0.20694 0.28005 0.28796 0.30966 Alpha virt. eigenvalues -- 0.32785 0.33099 0.34115 0.37751 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38823 0.41871 0.53009 0.53983 Alpha virt. eigenvalues -- 0.57300 0.57356 0.87992 0.88838 0.89379 Alpha virt. eigenvalues -- 0.93600 0.97949 0.98262 1.06947 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09162 1.12104 1.14719 1.20024 Alpha virt. eigenvalues -- 1.26130 1.28944 1.29562 1.31542 1.33173 Alpha virt. eigenvalues -- 1.34294 1.38368 1.40639 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45959 1.48837 1.61255 1.62723 1.67695 Alpha virt. eigenvalues -- 1.77696 1.95883 2.00078 2.28261 2.30810 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373487 0.397044 0.387646 0.438449 -0.042446 -0.112799 2 H 0.397044 0.474424 -0.024075 -0.049700 0.002277 0.000550 3 H 0.387646 -0.024075 0.471745 -0.044482 -0.002383 0.003387 4 C 0.438449 -0.049700 -0.044482 5.303564 0.407689 0.438441 5 H -0.042446 0.002277 -0.002383 0.407689 0.468957 -0.042448 6 C -0.112799 0.000550 0.003387 0.438441 -0.042448 5.373506 7 H 0.003386 -0.000042 -0.000062 -0.044476 -0.002382 0.387645 8 H 0.000550 0.001855 -0.000042 -0.049702 0.002277 0.397042 9 C 0.093276 -0.021058 -0.010564 -0.055846 0.000220 -0.018449 10 H -0.021055 0.000964 -0.000568 -0.006383 0.000401 0.000461 11 H -0.010563 -0.000568 -0.000291 0.001084 -0.000017 0.000187 12 C -0.055855 -0.006386 0.001084 -0.052685 0.000011 -0.055869 13 H 0.000219 0.000401 -0.000017 0.000011 0.000004 0.000218 14 C -0.018450 0.000461 0.000187 -0.055868 0.000217 0.093281 15 H 0.000187 -0.000011 0.000000 0.001084 -0.000017 -0.010568 16 H 0.000462 -0.000005 -0.000011 -0.006387 0.000402 -0.021051 7 8 9 10 11 12 1 C 0.003386 0.000550 0.093276 -0.021055 -0.010563 -0.055855 2 H -0.000042 0.001855 -0.021058 0.000964 -0.000568 -0.006386 3 H -0.000062 -0.000042 -0.010564 -0.000568 -0.000291 0.001084 4 C -0.044476 -0.049702 -0.055846 -0.006383 0.001084 -0.052685 5 H -0.002382 0.002277 0.000220 0.000401 -0.000017 0.000011 6 C 0.387645 0.397042 -0.018449 0.000461 0.000187 -0.055869 7 H 0.471734 -0.024078 0.000187 -0.000011 0.000000 0.001084 8 H -0.024078 0.474438 0.000462 -0.000005 -0.000011 -0.006389 9 C 0.000187 0.000462 5.373481 0.397041 0.387646 0.438449 10 H -0.000011 -0.000005 0.397041 0.474428 -0.024078 -0.049698 11 H 0.000000 -0.000011 0.387646 -0.024078 0.471750 -0.044483 12 C 0.001084 -0.006389 0.438449 -0.049698 -0.044483 5.303572 13 H -0.000017 0.000402 -0.042445 0.002277 -0.002383 0.407689 14 C -0.010562 -0.021056 -0.112801 0.000549 0.003387 0.438443 15 H -0.000292 -0.000567 0.003386 -0.000042 -0.000062 -0.044475 16 H -0.000567 0.000964 0.000550 0.001855 -0.000042 -0.049704 13 14 15 16 1 C 0.000219 -0.018450 0.000187 0.000462 2 H 0.000401 0.000461 -0.000011 -0.000005 3 H -0.000017 0.000187 0.000000 -0.000011 4 C 0.000011 -0.055868 0.001084 -0.006387 5 H 0.000004 0.000217 -0.000017 0.000402 6 C 0.000218 0.093281 -0.010568 -0.021051 7 H -0.000017 -0.010562 -0.000292 -0.000567 8 H 0.000402 -0.021056 -0.000567 0.000964 9 C -0.042445 -0.112801 0.003386 0.000550 10 H 0.002277 0.000549 -0.000042 0.001855 11 H -0.002383 0.003387 -0.000062 -0.000042 12 C 0.407689 0.438443 -0.044475 -0.049704 13 H 0.468965 -0.042454 -0.002382 0.002278 14 C -0.042454 5.373514 0.387645 0.397042 15 H -0.002382 0.387645 0.471726 -0.024073 16 H 0.002278 0.397042 -0.024073 0.474425 Mulliken atomic charges: 1 1 C -0.433539 2 H 0.223868 3 H 0.218445 4 C -0.224793 5 H 0.207236 6 C -0.433533 7 H 0.218452 8 H 0.223860 9 C -0.433535 10 H 0.223863 11 H 0.218443 12 C -0.224787 13 H 0.207232 14 C -0.433535 15 H 0.218459 16 H 0.223863 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008775 4 C -0.017557 6 C 0.008779 9 C 0.008771 12 C -0.017555 14 C 0.008787 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3852 YY= -35.6401 ZZ= -36.8781 XY= 0.0020 XZ= 2.0261 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4174 YY= 3.3277 ZZ= 2.0897 XY= 0.0020 XZ= 2.0261 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0013 YYY= -0.0021 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0011 XXZ= -0.0008 XZZ= 0.0003 YZZ= 0.0009 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6055 YYYY= -308.2557 ZZZZ= -86.4856 XXXY= 0.0142 XXXZ= 13.2111 YYYX= 0.0052 YYYZ= -0.0039 ZZZX= 2.6597 ZZZY= -0.0009 XXYY= -111.4635 XXZZ= -73.4665 YYZZ= -68.8287 XXYZ= -0.0014 YYXZ= 4.0312 ZZXY= 0.0003 N-N= 2.317697407750D+02 E-N=-1.001879731006D+03 KE= 2.312271025356D+02 1|1|UNPC-CHWS-LAP18|FTS|RHF|3-21G|C6H10|DM108|14-Dec-2010|0||# opt=(ts ,modredundant) hf/3-21g geom=connectivity||Title Card Required||0,1|C, -0.9828614986,1.2056357226,0.2354894167|H,-0.8514222872,1.2779113288,1 .2991867668|H,-1.297631276,2.1248080486,-0.2268807659|C,-1.4063245251, -0.0009656485,-0.3077061872|H,-1.775320068,-0.001304292,-1.3183286521| C,-0.9812038306,-1.2068835124,0.2356860198|H,-1.294905027,-2.12659492, -0.2263419387|H,-0.8494720894,-1.2787373234,1.2993851462|C,0.981271682 5,1.206955128,-0.2354239377|H,0.8497970768,1.2791350957,-1.2991302829| H,1.2948875527,2.1265079282,0.2269773446|C,1.406295266,0.0008833355,0. 3077173712|H,1.7751678983,0.000935365,1.3183858676|C,0.9827970085,-1.2 055625901,-0.2357713227|H,1.2975796955,-2.1248944944,0.226271918|H,0.8 512111417,-1.2775008317,-1.2994741037||Version=IA32W-G09RevB.01|State= 1-A|HF=-231.6193219|RMSD=2.181e-009|RMSF=6.038e-005|Dipole=-0.0000149, -0.0000967,-0.0000015|Quadrupole=-4.0900155,2.4740429,1.6159726,-0.004 1536,1.3846695,0.0007226|PG=C01 [X(C6H10)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 3 minutes 22.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 14 15:22:13 2010.