Entering Link 1 = C:\G09W\l1.exe PID= 3184. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\chair&boat\chairfrozencoorbern y.chk ------------------------------------------------------- # opt=(ts,modredundant) freq 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; --------------------------- chair opt frozen coor berny --------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.07046 1.20806 -0.25363 C 1.44052 -0.00003 0.30457 H 1.3582 2.129 0.2187 H 0.89477 1.27538 -1.3099 H 1.80429 -0.0001 1.31721 C 1.07031 -1.20809 -0.25374 H 0.89468 -1.27528 -1.31003 H 1.35811 -2.12908 0.21845 C -1.07043 1.20809 0.25364 C -1.44051 0.00002 -0.30457 H -1.3581 2.12905 -0.2187 H -0.89475 1.2754 1.30991 H -1.80424 -0.00004 -1.31723 C -1.07036 -1.20806 0.25375 H -0.89476 -1.27522 1.31004 H -1.35819 -2.12904 -0.21845 The following ModRedundant input section has been read: B 1 9 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.0729 estimate D2E/DX2 ! ! R4 R(1,9) 2.2002 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.7869 estimate D2E/DX2 ! ! R6 R(1,11) 2.5976 estimate D2E/DX2 ! ! R7 R(1,12) 2.5122 estimate D2E/DX2 ! ! R8 R(2,5) 1.076 estimate D2E/DX2 ! ! R9 R(2,6) 1.3814 estimate D2E/DX2 ! ! R10 R(2,9) 2.7869 estimate D2E/DX2 ! ! R11 R(2,12) 2.8444 estimate D2E/DX2 ! ! R12 R(2,14) 2.7868 estimate D2E/DX2 ! ! R13 R(2,15) 2.8444 estimate D2E/DX2 ! ! R14 R(3,9) 2.5976 estimate D2E/DX2 ! ! R15 R(4,9) 2.5122 estimate D2E/DX2 ! ! R16 R(4,10) 2.8444 estimate D2E/DX2 ! ! R17 R(6,7) 1.0729 estimate D2E/DX2 ! ! R18 R(6,8) 1.0743 estimate D2E/DX2 ! ! R19 R(6,10) 2.7868 estimate D2E/DX2 ! ! R20 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5123 estimate D2E/DX2 ! ! R22 R(6,16) 2.5975 estimate D2E/DX2 ! ! R23 R(7,10) 2.8444 estimate D2E/DX2 ! ! R24 R(7,14) 2.5122 estimate D2E/DX2 ! ! R25 R(8,14) 2.5975 estimate D2E/DX2 ! ! R26 R(9,10) 1.3813 estimate D2E/DX2 ! ! R27 R(9,11) 1.0743 estimate D2E/DX2 ! ! R28 R(9,12) 1.0729 estimate D2E/DX2 ! ! R29 R(10,13) 1.076 estimate D2E/DX2 ! ! R30 R(10,14) 1.3814 estimate D2E/DX2 ! ! R31 R(14,15) 1.0729 estimate D2E/DX2 ! ! R32 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0228 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7753 estimate D2E/DX2 ! ! A3 A(2,1,10) 82.5103 estimate D2E/DX2 ! ! A4 A(2,1,11) 123.7198 estimate D2E/DX2 ! ! A5 A(3,1,4) 115.0198 estimate D2E/DX2 ! ! A6 A(3,1,10) 128.3869 estimate D2E/DX2 ! ! A7 A(3,1,11) 86.5918 estimate D2E/DX2 ! ! A8 A(3,1,12) 85.0033 estimate D2E/DX2 ! ! A9 A(4,1,11) 80.6708 estimate D2E/DX2 ! ! A10 A(4,1,12) 118.8783 estimate D2E/DX2 ! ! A11 A(10,1,11) 46.4942 estimate D2E/DX2 ! ! A12 A(10,1,12) 47.0148 estimate D2E/DX2 ! ! A13 A(11,1,12) 41.4755 estimate D2E/DX2 ! ! A14 A(1,2,5) 118.0958 estimate D2E/DX2 ! ! A15 A(1,2,6) 121.9882 estimate D2E/DX2 ! ! A16 A(1,2,14) 97.4914 estimate D2E/DX2 ! ! A17 A(1,2,15) 108.3607 estimate D2E/DX2 ! ! A18 A(5,2,6) 118.0939 estimate D2E/DX2 ! ! A19 A(5,2,9) 108.7733 estimate D2E/DX2 ! ! A20 A(5,2,12) 86.8448 estimate D2E/DX2 ! ! A21 A(5,2,14) 108.7676 estimate D2E/DX2 ! ! A22 A(5,2,15) 86.8386 estimate D2E/DX2 ! ! A23 A(6,2,9) 97.4848 estimate D2E/DX2 ! ! A24 A(6,2,12) 108.3586 estimate D2E/DX2 ! ! A25 A(9,2,14) 51.3781 estimate D2E/DX2 ! ! A26 A(9,2,15) 57.3911 estimate D2E/DX2 ! ! A27 A(12,2,14) 57.3924 estimate D2E/DX2 ! ! A28 A(12,2,15) 53.2763 estimate D2E/DX2 ! ! A29 A(2,6,7) 119.7721 estimate D2E/DX2 ! ! A30 A(2,6,8) 120.0213 estimate D2E/DX2 ! ! A31 A(2,6,10) 82.5135 estimate D2E/DX2 ! ! A32 A(2,6,16) 123.7204 estimate D2E/DX2 ! ! A33 A(7,6,8) 115.019 estimate D2E/DX2 ! ! A34 A(7,6,15) 118.8887 estimate D2E/DX2 ! ! A35 A(7,6,16) 80.6843 estimate D2E/DX2 ! ! A36 A(8,6,10) 128.3929 estimate D2E/DX2 ! ! A37 A(8,6,15) 85.0112 estimate D2E/DX2 ! ! A38 A(8,6,16) 86.5907 estimate D2E/DX2 ! ! A39 A(10,6,15) 47.0162 estimate D2E/DX2 ! ! A40 A(10,6,16) 46.4967 estimate D2E/DX2 ! ! A41 A(15,6,16) 41.476 estimate D2E/DX2 ! ! A42 A(2,9,3) 46.4938 estimate D2E/DX2 ! ! A43 A(2,9,4) 47.0149 estimate D2E/DX2 ! ! A44 A(2,9,10) 82.5099 estimate D2E/DX2 ! ! A45 A(2,9,11) 128.385 estimate D2E/DX2 ! ! A46 A(3,9,4) 41.4752 estimate D2E/DX2 ! ! A47 A(3,9,10) 123.719 estimate D2E/DX2 ! ! A48 A(3,9,11) 86.5904 estimate D2E/DX2 ! ! A49 A(3,9,12) 80.6718 estimate D2E/DX2 ! ! A50 A(4,9,11) 85.0015 estimate D2E/DX2 ! ! A51 A(4,9,12) 118.879 estimate D2E/DX2 ! ! A52 A(10,9,11) 120.0233 estimate D2E/DX2 ! ! A53 A(10,9,12) 119.7748 estimate D2E/DX2 ! ! A54 A(11,9,12) 115.0205 estimate D2E/DX2 ! ! A55 A(1,10,6) 51.3783 estimate D2E/DX2 ! ! A56 A(1,10,7) 57.3922 estimate D2E/DX2 ! ! A57 A(1,10,13) 108.7715 estimate D2E/DX2 ! ! A58 A(1,10,14) 97.4855 estimate D2E/DX2 ! ! A59 A(4,10,6) 57.393 estimate D2E/DX2 ! ! A60 A(4,10,7) 53.2777 estimate D2E/DX2 ! ! A61 A(4,10,13) 86.8429 estimate D2E/DX2 ! ! A62 A(4,10,14) 108.3597 estimate D2E/DX2 ! ! A63 A(6,10,9) 97.4918 estimate D2E/DX2 ! ! A64 A(6,10,13) 108.766 estimate D2E/DX2 ! ! A65 A(7,10,9) 108.3621 estimate D2E/DX2 ! ! A66 A(7,10,13) 86.8368 estimate D2E/DX2 ! ! A67 A(9,10,13) 118.0956 estimate D2E/DX2 ! ! A68 A(9,10,14) 121.9882 estimate D2E/DX2 ! ! A69 A(13,10,14) 118.0939 estimate D2E/DX2 ! ! A70 A(2,14,7) 47.0166 estimate D2E/DX2 ! ! A71 A(2,14,8) 46.4966 estimate D2E/DX2 ! ! A72 A(2,14,10) 82.5129 estimate D2E/DX2 ! ! A73 A(2,14,16) 128.3928 estimate D2E/DX2 ! ! A74 A(7,14,8) 41.4759 estimate D2E/DX2 ! ! A75 A(7,14,15) 118.8906 estimate D2E/DX2 ! ! A76 A(7,14,16) 85.0105 estimate D2E/DX2 ! ! A77 A(8,14,10) 123.7196 estimate D2E/DX2 ! ! A78 A(8,14,15) 80.6865 estimate D2E/DX2 ! ! A79 A(8,14,16) 86.5909 estimate D2E/DX2 ! ! A80 A(10,14,15) 119.7704 estimate D2E/DX2 ! ! A81 A(10,14,16) 120.0208 estimate D2E/DX2 ! ! A82 A(15,14,16) 115.0206 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 14.3641 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 178.6932 estimate D2E/DX2 ! ! D3 D(3,1,2,14) 130.3436 estimate D2E/DX2 ! ! D4 D(3,1,2,15) 110.7553 estimate D2E/DX2 ! ! D5 D(4,1,2,5) 167.667 estimate D2E/DX2 ! ! D6 D(4,1,2,6) -28.0039 estimate D2E/DX2 ! ! D7 D(4,1,2,14) -76.3536 estimate D2E/DX2 ! ! D8 D(4,1,2,15) -95.9418 estimate D2E/DX2 ! ! D9 D(10,1,2,5) -115.9814 estimate D2E/DX2 ! ! D10 D(10,1,2,6) 48.3477 estimate D2E/DX2 ! ! D11 D(10,1,2,14) -0.002 estimate D2E/DX2 ! ! D12 D(10,1,2,15) -19.5902 estimate D2E/DX2 ! ! D13 D(11,1,2,5) -93.2821 estimate D2E/DX2 ! ! D14 D(11,1,2,6) 71.047 estimate D2E/DX2 ! ! D15 D(11,1,2,14) 22.6974 estimate D2E/DX2 ! ! D16 D(11,1,2,15) 3.1091 estimate D2E/DX2 ! ! D17 D(2,1,10,6) -23.7076 estimate D2E/DX2 ! ! D18 D(2,1,10,7) -49.7651 estimate D2E/DX2 ! ! D19 D(2,1,10,13) -123.11 estimate D2E/DX2 ! ! D20 D(2,1,10,14) 0.0039 estimate D2E/DX2 ! ! D21 D(3,1,10,6) -146.3687 estimate D2E/DX2 ! ! D22 D(3,1,10,7) -172.4262 estimate D2E/DX2 ! ! D23 D(3,1,10,13) 114.2289 estimate D2E/DX2 ! ! D24 D(3,1,10,14) -122.6572 estimate D2E/DX2 ! ! D25 D(11,1,10,6) -177.4418 estimate D2E/DX2 ! ! D26 D(11,1,10,7) 156.5007 estimate D2E/DX2 ! ! D27 D(11,1,10,13) 83.1557 estimate D2E/DX2 ! ! D28 D(11,1,10,14) -153.7303 estimate D2E/DX2 ! ! D29 D(12,1,10,6) -119.276 estimate D2E/DX2 ! ! D30 D(12,1,10,7) -145.3335 estimate D2E/DX2 ! ! D31 D(12,1,10,13) 141.3216 estimate D2E/DX2 ! ! D32 D(12,1,10,14) -95.5644 estimate D2E/DX2 ! ! D33 D(1,2,6,7) 28.007 estimate D2E/DX2 ! ! D34 D(1,2,6,8) -178.704 estimate D2E/DX2 ! ! D35 D(1,2,6,10) -48.3497 estimate D2E/DX2 ! ! D36 D(1,2,6,16) -71.0604 estimate D2E/DX2 ! ! D37 D(5,2,6,7) -167.6636 estimate D2E/DX2 ! ! D38 D(5,2,6,8) -14.3746 estimate D2E/DX2 ! ! D39 D(5,2,6,10) 115.9797 estimate D2E/DX2 ! ! D40 D(5,2,6,16) 93.269 estimate D2E/DX2 ! ! D41 D(9,2,6,7) 76.3552 estimate D2E/DX2 ! ! D42 D(9,2,6,8) -130.3558 estimate D2E/DX2 ! ! D43 D(9,2,6,10) -0.0015 estimate D2E/DX2 ! ! D44 D(9,2,6,16) -22.7122 estimate D2E/DX2 ! ! D45 D(12,2,6,7) 95.9399 estimate D2E/DX2 ! ! D46 D(12,2,6,8) -110.7711 estimate D2E/DX2 ! ! D47 D(12,2,6,10) 19.5831 estimate D2E/DX2 ! ! D48 D(12,2,6,16) -3.1276 estimate D2E/DX2 ! ! D49 D(5,2,9,3) 83.155 estimate D2E/DX2 ! ! D50 D(5,2,9,4) 141.3205 estimate D2E/DX2 ! ! D51 D(5,2,9,10) -123.1112 estimate D2E/DX2 ! ! D52 D(5,2,9,11) 114.228 estimate D2E/DX2 ! ! D53 D(6,2,9,3) -153.7307 estimate D2E/DX2 ! ! D54 D(6,2,9,4) -95.5652 estimate D2E/DX2 ! ! D55 D(6,2,9,10) 0.0031 estimate D2E/DX2 ! ! D56 D(6,2,9,11) -122.6577 estimate D2E/DX2 ! ! D57 D(14,2,9,3) -177.4419 estimate D2E/DX2 ! ! D58 D(14,2,9,4) -119.2764 estimate D2E/DX2 ! ! D59 D(14,2,9,10) -23.7081 estimate D2E/DX2 ! ! D60 D(14,2,9,11) -146.3689 estimate D2E/DX2 ! ! D61 D(15,2,9,3) 156.5004 estimate D2E/DX2 ! ! D62 D(15,2,9,4) -145.3341 estimate D2E/DX2 ! ! D63 D(15,2,9,10) -49.7658 estimate D2E/DX2 ! ! D64 D(15,2,9,11) -172.4266 estimate D2E/DX2 ! ! D65 D(9,2,12,1) -54.2808 estimate D2E/DX2 ! ! D66 D(1,2,14,7) 95.5615 estimate D2E/DX2 ! ! D67 D(1,2,14,8) 153.7257 estimate D2E/DX2 ! ! D68 D(1,2,14,10) 0.0039 estimate D2E/DX2 ! ! D69 D(1,2,14,16) 122.6667 estimate D2E/DX2 ! ! D70 D(5,2,14,7) -141.3209 estimate D2E/DX2 ! ! D71 D(5,2,14,8) -83.1568 estimate D2E/DX2 ! ! D72 D(5,2,14,10) 123.1215 estimate D2E/DX2 ! ! D73 D(5,2,14,16) -114.2157 estimate D2E/DX2 ! ! D74 D(9,2,14,7) 119.2643 estimate D2E/DX2 ! ! D75 D(9,2,14,8) 177.4285 estimate D2E/DX2 ! ! D76 D(9,2,14,10) 23.7067 estimate D2E/DX2 ! ! D77 D(9,2,14,16) 146.3695 estimate D2E/DX2 ! ! D78 D(12,2,14,7) 145.3206 estimate D2E/DX2 ! ! D79 D(12,2,14,8) -156.5153 estimate D2E/DX2 ! ! D80 D(12,2,14,10) 49.763 estimate D2E/DX2 ! ! D81 D(12,2,14,16) 172.4258 estimate D2E/DX2 ! ! D82 D(1,4,9,10) -115.6265 estimate D2E/DX2 ! ! D83 D(2,6,10,1) 23.7062 estimate D2E/DX2 ! ! D84 D(2,6,10,4) 49.7623 estimate D2E/DX2 ! ! D85 D(2,6,10,9) 0.0031 estimate D2E/DX2 ! ! D86 D(2,6,10,13) 123.1199 estimate D2E/DX2 ! ! D87 D(8,6,10,1) 146.3702 estimate D2E/DX2 ! ! D88 D(8,6,10,4) 172.4263 estimate D2E/DX2 ! ! D89 D(8,6,10,9) 122.667 estimate D2E/DX2 ! ! D90 D(8,6,10,13) -114.2161 estimate D2E/DX2 ! ! D91 D(15,6,10,1) 119.2639 estimate D2E/DX2 ! ! D92 D(15,6,10,4) 145.32 estimate D2E/DX2 ! ! D93 D(15,6,10,9) 95.5607 estimate D2E/DX2 ! ! D94 D(15,6,10,13) -141.3224 estimate D2E/DX2 ! ! D95 D(16,6,10,1) 177.4284 estimate D2E/DX2 ! ! D96 D(16,6,10,4) -156.5155 estimate D2E/DX2 ! ! D97 D(16,6,10,9) 153.7253 estimate D2E/DX2 ! ! D98 D(16,6,10,13) -83.1579 estimate D2E/DX2 ! ! D99 D(14,6,15,2) -115.6402 estimate D2E/DX2 ! ! D100 D(6,7,10,14) -54.2669 estimate D2E/DX2 ! ! D101 D(2,9,10,6) -0.0015 estimate D2E/DX2 ! ! D102 D(2,9,10,7) -19.5896 estimate D2E/DX2 ! ! D103 D(2,9,10,13) -115.9792 estimate D2E/DX2 ! ! D104 D(2,9,10,14) 48.3491 estimate D2E/DX2 ! ! D105 D(3,9,10,6) 22.6978 estimate D2E/DX2 ! ! D106 D(3,9,10,7) 3.1098 estimate D2E/DX2 ! ! D107 D(3,9,10,13) -93.2799 estimate D2E/DX2 ! ! D108 D(3,9,10,14) 71.0484 estimate D2E/DX2 ! ! D109 D(11,9,10,6) 130.3417 estimate D2E/DX2 ! ! D110 D(11,9,10,7) 110.7536 estimate D2E/DX2 ! ! D111 D(11,9,10,13) 14.364 estimate D2E/DX2 ! ! D112 D(11,9,10,14) 178.6923 estimate D2E/DX2 ! ! D113 D(12,9,10,6) -76.3536 estimate D2E/DX2 ! ! D114 D(12,9,10,7) -95.9416 estimate D2E/DX2 ! ! D115 D(12,9,10,13) 167.6687 estimate D2E/DX2 ! ! D116 D(12,9,10,14) -28.0029 estimate D2E/DX2 ! ! D117 D(1,10,14,2) -0.002 estimate D2E/DX2 ! ! D118 D(1,10,14,8) -22.7128 estimate D2E/DX2 ! ! D119 D(1,10,14,15) 76.356 estimate D2E/DX2 ! ! D120 D(1,10,14,16) -130.3556 estimate D2E/DX2 ! ! D121 D(4,10,14,2) 19.5826 estimate D2E/DX2 ! ! D122 D(4,10,14,8) -3.1282 estimate D2E/DX2 ! ! D123 D(4,10,14,15) 95.9405 estimate D2E/DX2 ! ! D124 D(4,10,14,16) -110.771 estimate D2E/DX2 ! ! D125 D(9,10,14,2) -48.351 estimate D2E/DX2 ! ! D126 D(9,10,14,8) -71.0619 estimate D2E/DX2 ! ! D127 D(9,10,14,15) 28.0069 estimate D2E/DX2 ! ! D128 D(9,10,14,16) -178.7047 estimate D2E/DX2 ! ! D129 D(13,10,14,2) 115.9775 estimate D2E/DX2 ! ! D130 D(13,10,14,8) 93.2667 estimate D2E/DX2 ! ! D131 D(13,10,14,15) -167.6646 estimate D2E/DX2 ! ! D132 D(13,10,14,16) -14.3761 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 1.070463 1.208058 -0.253633 2 6 0 1.440517 -0.000028 0.304567 3 1 0 1.358200 2.129002 0.218695 4 1 0 0.894774 1.275383 -1.309900 5 1 0 1.804285 -0.000102 1.317209 6 6 0 1.070312 -1.208091 -0.253744 7 1 0 0.894677 -1.275275 -1.310033 8 1 0 1.358108 -2.129085 0.218446 9 6 0 -1.070427 1.208091 0.253636 10 6 0 -1.440508 0.000018 -0.304572 11 1 0 -1.358104 2.129047 -0.218699 12 1 0 -0.894748 1.275398 1.309907 13 1 0 -1.804240 -0.000041 -1.317230 14 6 0 -1.070358 -1.208059 0.253748 15 1 0 -0.894755 -1.275219 1.310044 16 1 0 -1.358188 -2.129039 -0.218449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381303 0.000000 3 H 1.074255 2.132351 0.000000 4 H 1.072893 2.128617 1.811086 0.000000 5 H 2.113218 1.075998 2.436967 3.058721 0.000000 6 C 2.416149 1.381369 3.382642 2.704426 2.113255 7 H 2.704408 2.128645 3.760447 2.550658 3.058734 8 H 3.382621 2.132391 4.258087 3.760442 2.436990 9 C 2.200166 2.786931 2.597600 2.512208 3.294676 10 C 2.786921 2.944717 3.555158 2.844430 3.627514 11 H 2.597572 3.555144 2.751294 2.644791 4.110109 12 H 2.512219 2.844448 2.644836 3.172661 2.985253 13 H 3.294641 3.627489 4.110099 2.985203 4.467854 14 C 3.267747 2.786829 4.127360 3.531887 3.294493 15 H 3.531831 2.844396 4.225585 4.070883 2.985095 16 H 4.127445 3.555135 5.069593 4.225777 4.109970 6 7 8 9 10 6 C 0.000000 7 H 1.072897 0.000000 8 H 1.074253 1.811079 0.000000 9 C 3.267741 3.531827 4.127440 0.000000 10 C 2.786813 2.844365 3.555120 1.381302 0.000000 11 H 4.127338 4.225570 5.069575 1.074252 2.132353 12 H 3.531881 4.070880 4.225772 1.072894 2.128612 13 H 3.294455 2.985034 4.109936 2.113217 1.076001 14 C 2.200004 2.512228 2.597495 2.416150 1.381370 15 H 2.512255 3.172833 2.645008 2.704383 2.128629 16 H 2.597499 2.644971 2.751207 3.382618 2.132388 11 12 13 14 15 11 H 0.000000 12 H 1.811091 0.000000 13 H 2.436970 3.058720 0.000000 14 C 3.382644 2.704417 2.113259 0.000000 15 H 3.760422 2.550617 3.058727 1.072897 0.000000 16 H 4.258086 3.760431 2.436989 1.074253 1.811096 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 -1.070462 1.208059 0.253633 2 6 0 -1.440517 -0.000027 -0.304567 3 1 0 -1.358198 2.129003 -0.218695 4 1 0 -0.894773 1.275384 1.309900 5 1 0 -1.804285 -0.000100 -1.317209 6 6 0 -1.070313 -1.208090 0.253744 7 1 0 -0.894678 -1.275274 1.310033 8 1 0 -1.358110 -2.129084 -0.218446 9 6 0 1.070428 1.208090 -0.253636 10 6 0 1.440508 0.000016 0.304572 11 1 0 1.358106 2.129045 0.218699 12 1 0 0.894749 1.275397 -1.309907 13 1 0 1.804240 -0.000043 1.317230 14 6 0 1.070357 -1.208060 -0.253748 15 1 0 0.894754 -1.275220 -1.310044 16 1 0 1.358186 -2.129041 0.218449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5615183 3.6636192 2.3297965 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7153815129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615181581 A.U. after 11 cycles Convg = 0.3838D-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 -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08954 -1.03944 -0.94007 -0.87945 Alpha occ. eigenvalues -- -0.75811 -0.74717 -0.65312 -0.63691 -0.60337 Alpha occ. eigenvalues -- -0.57887 -0.52963 -0.51246 -0.50425 -0.49618 Alpha occ. eigenvalues -- -0.47968 -0.30274 -0.30052 Alpha virt. eigenvalues -- 0.15801 0.16894 0.28177 0.28799 0.31311 Alpha virt. eigenvalues -- 0.31973 0.32727 0.32985 0.37695 0.38179 Alpha virt. eigenvalues -- 0.38746 0.38747 0.41750 0.53949 0.53998 Alpha virt. eigenvalues -- 0.58231 0.58635 0.87526 0.88090 0.88590 Alpha virt. eigenvalues -- 0.93206 0.98207 0.99651 1.06220 1.07154 Alpha virt. eigenvalues -- 1.07210 1.08346 1.11637 1.13251 1.18315 Alpha virt. eigenvalues -- 1.24292 1.30017 1.30336 1.31627 1.33881 Alpha virt. eigenvalues -- 1.34746 1.38110 1.40393 1.41090 1.43294 Alpha virt. eigenvalues -- 1.46199 1.51038 1.60794 1.64813 1.65638 Alpha virt. eigenvalues -- 1.75828 1.86358 1.97239 2.23366 2.26229 Alpha virt. eigenvalues -- 2.66216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304148 0.441325 0.389717 0.397112 -0.040912 -0.105943 2 C 0.441325 5.272736 -0.046138 -0.051650 0.405900 0.441217 3 H 0.389717 -0.046138 0.470943 -0.023598 -0.002140 0.003064 4 H 0.397112 -0.051650 -0.023598 0.469624 0.002195 0.000592 5 H -0.040912 0.405900 -0.002140 0.002195 0.464238 -0.040910 6 C -0.105943 0.441217 0.003064 0.000592 -0.040910 5.304151 7 H 0.000593 -0.051649 -0.000016 0.001810 0.002194 0.397103 8 H 0.003064 -0.046133 -0.000058 -0.000016 -0.002139 0.389712 9 C 0.096287 -0.036259 -0.006573 -0.011861 0.000132 -0.016854 10 C -0.036260 -0.038434 0.000513 -0.003746 0.000025 -0.036275 11 H -0.006573 0.000513 -0.000047 -0.000246 -0.000007 0.000124 12 H -0.011860 -0.003746 -0.000246 0.000524 0.000265 0.000322 13 H 0.000132 0.000025 -0.000007 0.000265 0.000003 0.000132 14 C -0.016854 -0.036273 0.000124 0.000322 0.000132 0.096441 15 H 0.000322 -0.003745 -0.000005 0.000002 0.000265 -0.011865 16 H 0.000124 0.000513 0.000000 -0.000005 -0.000007 -0.006582 7 8 9 10 11 12 1 C 0.000593 0.003064 0.096287 -0.036260 -0.006573 -0.011860 2 C -0.051649 -0.046133 -0.036259 -0.038434 0.000513 -0.003746 3 H -0.000016 -0.000058 -0.006573 0.000513 -0.000047 -0.000246 4 H 0.001810 -0.000016 -0.011861 -0.003746 -0.000246 0.000524 5 H 0.002194 -0.002139 0.000132 0.000025 -0.000007 0.000265 6 C 0.397103 0.389712 -0.016854 -0.036275 0.000124 0.000322 7 H 0.469637 -0.023597 0.000322 -0.003746 -0.000005 0.000002 8 H -0.023597 0.470944 0.000124 0.000513 0.000000 -0.000005 9 C 0.000322 0.000124 5.304149 0.441326 0.389718 0.397112 10 C -0.003746 0.000513 0.441326 5.272743 -0.046137 -0.051651 11 H -0.000005 0.000000 0.389718 -0.046137 0.470939 -0.023597 12 H 0.000002 -0.000005 0.397112 -0.051651 -0.023597 0.469624 13 H 0.000265 -0.000007 -0.040912 0.405899 -0.002140 0.002195 14 C -0.011866 -0.006581 -0.105943 0.441214 0.003064 0.000591 15 H 0.000524 -0.000246 0.000593 -0.051652 -0.000016 0.001810 16 H -0.000246 -0.000047 0.003064 -0.046134 -0.000058 -0.000016 13 14 15 16 1 C 0.000132 -0.016854 0.000322 0.000124 2 C 0.000025 -0.036273 -0.003745 0.000513 3 H -0.000007 0.000124 -0.000005 0.000000 4 H 0.000265 0.000322 0.000002 -0.000005 5 H 0.000003 0.000132 0.000265 -0.000007 6 C 0.000132 0.096441 -0.011865 -0.006582 7 H 0.000265 -0.011866 0.000524 -0.000246 8 H -0.000007 -0.006581 -0.000246 -0.000047 9 C -0.040912 -0.105943 0.000593 0.003064 10 C 0.405899 0.441214 -0.051652 -0.046134 11 H -0.002140 0.003064 -0.000016 -0.000058 12 H 0.002195 0.000591 0.001810 -0.000016 13 H 0.464241 -0.040910 0.002195 -0.002139 14 C -0.040910 5.304154 0.397104 0.389712 15 H 0.002195 0.397104 0.469636 -0.023595 16 H -0.002139 0.389712 -0.023595 0.470942 Mulliken atomic charges: 1 1 C -0.414424 2 C -0.248203 3 H 0.214468 4 H 0.218676 5 H 0.210765 6 C -0.414429 7 H 0.218673 8 H 0.214474 9 C -0.414426 10 C -0.248199 11 H 0.214471 12 H 0.218676 13 H 0.210763 14 C -0.414432 15 H 0.218673 16 H 0.214475 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018720 2 C -0.037439 6 C 0.018718 9 C 0.018721 10 C -0.037436 14 C 0.018716 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9767 YY= -35.6220 ZZ= -36.6095 XY= -0.0002 XZ= 1.9111 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2406 YY= 3.1141 ZZ= 2.1266 XY= -0.0002 XZ= 1.9111 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= 0.0009 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0019 XXZ= -0.0003 XZZ= 0.0001 YZZ= 0.0005 YYZ= 0.0002 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9421 YYYY= -307.8106 ZZZZ= -87.0736 XXXY= -0.0014 XXXZ= 13.5987 YYYX= -0.0005 YYYZ= 0.0001 ZZZX= 2.6021 ZZZY= 0.0000 XXYY= -116.4345 XXZZ= -78.7595 YYZZ= -68.7567 XXYZ= 0.0001 YYXZ= 4.1436 ZZXY= -0.0001 N-N= 2.277153815129D+02 E-N=-9.937033280591D+02 KE= 2.311156201841D+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 -0.010976879 -0.000066518 0.002612894 2 6 -0.000024238 -0.000001869 -0.000010279 3 1 0.000002300 0.000013147 -0.000037405 4 1 0.000027642 0.000014547 -0.000003786 5 1 -0.000009863 0.000000623 0.000001267 6 6 -0.011025432 0.000069949 0.002627312 7 1 0.000029173 -0.000016015 -0.000003207 8 1 0.000004017 -0.000014488 -0.000036528 9 6 0.010980215 -0.000068911 -0.002611234 10 6 0.000023009 -0.000001680 0.000006255 11 1 -0.000004323 0.000014332 0.000037455 12 1 -0.000027990 0.000015833 0.000002972 13 1 0.000009645 0.000000342 0.000000750 14 6 0.011023537 0.000075487 -0.002627685 15 1 -0.000028018 -0.000019700 0.000002786 16 1 -0.000002795 -0.000015078 0.000038434 ------------------------------------------------------------------- Cartesian Forces: Max 0.011025432 RMS 0.003264777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002327525 RMS 0.000461660 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006931 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 1.070190 1.208103 -0.253606 2 6 0 1.440452 -0.000066 0.304595 3 1 0 1.358080 2.129138 0.218764 4 1 0 0.894647 1.275452 -1.309976 5 1 0 1.804225 -0.000134 1.317235 6 6 0 1.070310 -1.208153 -0.253747 7 1 0 0.894686 -1.275332 -1.310052 8 1 0 1.358126 -2.129144 0.218434 9 6 0 -1.070154 1.208129 0.253612 10 6 0 -1.440444 -0.000021 -0.304600 11 1 0 -1.357985 2.129177 -0.218766 12 1 0 -0.894615 1.275482 1.309983 13 1 0 -1.804182 -0.000074 -1.317256 14 6 0 -1.070357 -1.208123 0.253750 15 1 0 -0.894766 -1.275276 1.310060 16 1 0 -1.358206 -2.129100 -0.218439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381432 0.000000 3 H 1.074392 2.132524 0.000000 4 H 1.072972 2.128776 1.811241 0.000000 5 H 2.113336 1.075998 2.437106 3.058871 0.000000 6 C 2.416257 1.381386 3.382837 2.704583 2.113274 7 H 2.704502 2.128673 3.760642 2.550784 3.058762 8 H 3.382743 2.132411 4.258282 3.760601 2.437017 9 C 2.199623 2.786660 2.597266 2.511928 3.294427 10 C 2.786656 2.944602 3.555132 2.844339 3.627427 11 H 2.597235 3.555114 2.751080 2.644606 4.110090 12 H 2.511933 2.844356 2.644640 3.172640 2.985127 13 H 3.294398 3.627403 4.110085 2.985079 4.467790 14 C 3.267645 2.786781 4.127449 3.531943 3.294459 15 H 3.531753 2.844356 4.225668 4.070970 2.985061 16 H 4.127381 3.555114 5.069708 4.225846 4.109959 6 7 8 9 10 6 C 0.000000 7 H 1.072910 0.000000 8 H 1.074252 1.811088 0.000000 9 C 3.267632 3.531745 4.127369 0.000000 10 C 2.786764 2.844325 3.555098 1.381428 0.000000 11 H 4.127422 4.225650 5.069685 1.074392 2.132523 12 H 3.531943 4.070974 4.225849 1.072972 2.128783 13 H 3.294421 2.985000 4.109924 2.113334 1.076001 14 C 2.200002 2.512247 2.597510 2.416252 1.381387 15 H 2.512274 3.172873 2.645045 2.704467 2.128654 16 H 2.597515 2.645007 2.751240 3.382736 2.132407 11 12 13 14 15 11 H 0.000000 12 H 1.811238 0.000000 13 H 2.437106 3.058879 0.000000 14 C 3.382835 2.704590 2.113277 0.000000 15 H 3.760609 2.550758 3.058753 1.072909 0.000000 16 H 4.258277 3.760607 2.437015 1.074252 1.811105 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 -1.070200 1.208108 0.253606 2 6 0 -1.440452 -0.000064 -0.304595 3 1 0 -1.358097 2.129140 -0.218764 4 1 0 -0.894658 1.275457 1.309976 5 1 0 -1.804225 -0.000136 -1.317235 6 6 0 -1.070301 -1.208149 0.253748 7 1 0 -0.894676 -1.275326 1.310052 8 1 0 -1.358109 -2.129142 -0.218433 9 6 0 1.070144 1.208150 -0.253612 10 6 0 1.440444 0.000003 0.304601 11 1 0 1.357968 2.129201 0.218766 12 1 0 0.894604 1.275502 -1.309983 13 1 0 1.804182 -0.000047 1.317257 14 6 0 1.070367 -1.208102 -0.253749 15 1 0 0.894776 -1.275256 -1.310060 16 1 0 1.358223 -2.129076 0.218439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5611356 3.6641283 2.3299215 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7145511629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615193141 A.U. after 8 cycles Convg = 0.4298D-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 -0.010996369 -0.000025950 0.002634462 2 6 -0.000043302 -0.000032390 -0.000062983 3 1 -0.000022418 -0.000072229 -0.000083937 4 1 0.000046943 0.000009904 0.000051812 5 1 -0.000011595 0.000003992 -0.000000471 6 6 -0.010944277 0.000144845 0.002635098 7 1 0.000020919 -0.000014783 0.000009589 8 1 0.000000714 -0.000014487 -0.000032383 9 6 0.010999470 -0.000019635 -0.002634836 10 6 0.000042107 -0.000035040 0.000059807 11 1 0.000020838 -0.000072660 0.000084100 12 1 -0.000047768 0.000008232 -0.000051959 13 1 0.000011360 0.000004234 0.000002689 14 6 0.010942481 0.000150306 -0.002635729 15 1 -0.000019628 -0.000018907 -0.000009587 16 1 0.000000525 -0.000015432 0.000034328 ------------------------------------------------------------------- Cartesian Forces: Max 0.010999470 RMS 0.003257349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002306227 RMS 0.000458521 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006931 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 1.070462 1.208122 -0.253635 2 6 0 1.440453 0.000011 0.304595 3 1 0 1.358218 2.129063 0.218685 4 1 0 0.894785 1.275440 -1.309916 5 1 0 1.804227 -0.000069 1.317235 6 6 0 1.070039 -1.208129 -0.253720 7 1 0 0.894544 -1.275359 -1.310109 8 1 0 1.357989 -2.129215 0.218513 9 6 0 -1.070425 1.208153 0.253639 10 6 0 -1.440443 0.000056 -0.304600 11 1 0 -1.358122 2.129106 -0.218687 12 1 0 -0.894757 1.275455 1.309926 13 1 0 -1.804180 -0.000009 -1.317256 14 6 0 -1.070085 -1.208104 0.253721 15 1 0 -0.894628 -1.275288 1.310120 16 1 0 -1.358068 -2.129175 -0.218518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381320 0.000000 3 H 1.074254 2.132370 0.000000 4 H 1.072905 2.128643 1.811095 0.000000 5 H 2.113236 1.075998 2.436993 3.058747 0.000000 6 C 2.416251 1.381494 3.382759 2.704511 2.113372 7 H 2.704582 2.128816 3.760624 2.550799 3.058893 8 H 3.382812 2.132561 4.258278 3.760629 2.437126 9 C 2.200165 2.786882 2.597615 2.512227 3.294641 10 C 2.786874 2.944602 3.555138 2.844390 3.627428 11 H 2.597586 3.555122 2.751327 2.644828 4.110096 12 H 2.512238 2.844408 2.644873 3.172701 2.985219 13 H 3.294608 3.627402 4.110088 2.985169 4.467790 14 C 3.267645 2.786563 4.127296 3.531808 3.294250 15 H 3.531888 2.844305 4.225654 4.070970 2.984971 16 H 4.127534 3.555109 5.069708 4.225860 4.109956 6 7 8 9 10 6 C 0.000000 7 H 1.072975 0.000000 8 H 1.074393 1.811226 0.000000 9 C 3.267632 3.531889 4.127524 0.000000 10 C 2.786542 2.844273 3.555090 1.381320 0.000000 11 H 4.127267 4.225646 5.069685 1.074251 2.132373 12 H 3.531799 4.070974 4.225853 1.072907 2.128641 13 H 3.294207 2.984908 4.109918 2.113236 1.076001 14 C 2.199461 2.511942 2.597158 2.416258 1.381498 15 H 2.511976 3.172812 2.644822 2.704539 2.128787 16 H 2.597165 2.644774 2.750993 3.382814 2.132561 11 12 13 14 15 11 H 0.000000 12 H 1.811100 0.000000 13 H 2.436997 3.058749 0.000000 14 C 3.382767 2.704511 2.113376 0.000000 15 H 3.760581 2.550743 3.058877 1.072976 0.000000 16 H 4.258281 3.760625 2.437127 1.074390 1.811252 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 -1.070471 1.208100 0.253634 2 6 0 -1.440453 -0.000013 -0.304596 3 1 0 -1.358235 2.129039 -0.218685 4 1 0 -0.894795 1.275420 1.309916 5 1 0 -1.804226 -0.000096 -1.317235 6 6 0 -1.070029 -1.208150 0.253720 7 1 0 -0.894533 -1.275379 1.310109 8 1 0 -1.357972 -2.129239 -0.218513 9 6 0 1.070416 1.208149 -0.253639 10 6 0 1.440443 0.000054 0.304600 11 1 0 1.358105 2.129104 0.218686 12 1 0 0.894748 1.275449 -1.309926 13 1 0 1.804180 -0.000007 1.317256 14 6 0 1.070095 -1.208109 -0.253721 15 1 0 0.894639 -1.275294 -1.310120 16 1 0 1.358085 -2.129177 0.218518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5611356 3.6641282 2.3299215 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7145513600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615193190 A.U. after 7 cycles Convg = 0.8856D-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 -0.010895780 -0.000141376 0.002620949 2 6 -0.000043336 0.000031584 -0.000063797 3 1 -0.000001019 0.000013505 -0.000033301 4 1 0.000019243 0.000013754 0.000008588 5 1 -0.000011582 -0.000003263 -0.000000682 6 6 -0.011044739 0.000020610 0.002650878 7 1 0.000048953 -0.000008426 0.000051748 8 1 -0.000021153 0.000072515 -0.000083171 9 6 0.010899036 -0.000143834 -0.002619020 10 6 0.000042055 0.000028942 0.000058943 11 1 -0.000001025 0.000014334 0.000033306 12 1 -0.000019732 0.000014597 -0.000009831 13 1 0.000011375 -0.000003021 0.000002474 14 6 0.011043104 0.000034835 -0.002649192 15 1 -0.000047322 -0.000015065 -0.000052850 16 1 0.000021922 0.000070308 0.000084958 ------------------------------------------------------------------- Cartesian Forces: Max 0.011044739 RMS 0.003257404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002316058 RMS 0.000458524 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 --- -0.02327 0.00453 0.01791 0.01863 0.02070 Eigenvalues --- 0.02535 0.03354 0.03814 0.03854 0.03917 Eigenvalues --- 0.04144 0.04220 0.04425 0.04912 0.04929 Eigenvalues --- 0.05010 0.05097 0.05631 0.05876 0.06214 Eigenvalues --- 0.06550 0.06581 0.06710 0.09454 0.10018 Eigenvalues --- 0.10141 0.10420 0.12326 0.25415 0.25482 Eigenvalues --- 0.25761 0.26710 0.27797 0.28262 0.28828 Eigenvalues --- 0.28833 0.32186 0.32756 0.33113 0.33524 Eigenvalues --- 0.36482 0.36484 Eigenvectors required to have negative eigenvalues: R20 R4 R25 R6 R22 1 -0.31192 0.31159 -0.23752 0.23725 -0.23705 R14 R24 R7 R21 R15 1 0.23678 -0.16381 0.16355 -0.16079 0.16051 RFO step: Lambda0=1.442750302D-08 Lambda=-5.00172512D-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)= 0.00853418 RMS(Int)= 0.00010920 Iteration 2 RMS(Cart)= 0.00007569 RMS(Int)= 0.00007496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61029 0.00060 0.00000 0.00298 0.00286 2.61315 R2 2.03005 0.00057 0.00000 0.00065 0.00060 2.03065 R3 2.02747 0.00038 0.00000 0.00083 0.00085 2.02833 R4 4.15771 -0.00232 0.00000 -0.10212 -0.10212 4.05559 R5 5.26652 -0.00135 0.00000 -0.07041 -0.07036 5.19616 R6 4.90870 -0.00137 0.00000 -0.07402 -0.07399 4.83471 R7 4.74741 -0.00113 0.00000 -0.05970 -0.05971 4.68769 R8 2.03334 0.00000 0.00000 -0.00125 -0.00125 2.03209 R9 2.61041 0.00058 0.00000 0.00275 0.00263 2.61304 R10 5.26654 -0.00138 0.00000 -0.07092 -0.07088 5.19565 R11 5.37523 -0.00056 0.00000 -0.03521 -0.03520 5.34002 R12 5.26634 -0.00136 0.00000 -0.07026 -0.07021 5.19613 R13 5.37513 -0.00056 0.00000 -0.03442 -0.03441 5.34072 R14 4.90875 -0.00136 0.00000 -0.07377 -0.07374 4.83502 R15 4.74738 -0.00110 0.00000 -0.05874 -0.05873 4.68865 R16 5.37519 -0.00056 0.00000 -0.03452 -0.03451 5.34068 R17 2.02748 0.00038 0.00000 0.00086 0.00087 2.02835 R18 2.03004 0.00059 0.00000 0.00068 0.00064 2.03068 R19 5.26631 -0.00139 0.00000 -0.07077 -0.07072 5.19559 R20 4.15740 -0.00233 0.00000 -0.10178 -0.10178 4.05562 R21 4.74747 -0.00111 0.00000 -0.05848 -0.05847 4.68900 R22 4.90856 -0.00136 0.00000 -0.07348 -0.07345 4.83511 R23 5.37507 -0.00056 0.00000 -0.03510 -0.03510 5.33997 R24 4.74742 -0.00114 0.00000 -0.05944 -0.05945 4.68797 R25 4.90855 -0.00138 0.00000 -0.07374 -0.07371 4.83484 R26 2.61028 0.00058 0.00000 0.00276 0.00264 2.61292 R27 2.03004 0.00059 0.00000 0.00068 0.00063 2.03068 R28 2.02748 0.00038 0.00000 0.00086 0.00087 2.02834 R29 2.03335 0.00000 0.00000 -0.00124 -0.00124 2.03210 R30 2.61041 0.00060 0.00000 0.00298 0.00285 2.61327 R31 2.02748 0.00038 0.00000 0.00083 0.00085 2.02833 R32 2.03004 0.00058 0.00000 0.00065 0.00060 2.03065 A1 2.09479 -0.00018 0.00000 -0.00797 -0.00810 2.08669 A2 2.09047 -0.00008 0.00000 -0.00237 -0.00267 2.08781 A3 1.44008 0.00000 0.00000 0.00306 0.00303 1.44310 A4 2.15932 0.00037 0.00000 0.01406 0.01412 2.17344 A5 2.00747 -0.00012 0.00000 -0.00651 -0.00687 2.00060 A6 2.24077 0.00052 0.00000 0.01846 0.01854 2.25931 A7 1.51131 0.00015 0.00000 0.00918 0.00917 1.52048 A8 1.48359 0.00009 0.00000 0.00487 0.00485 1.48844 A9 1.40797 0.00028 0.00000 0.01219 0.01217 1.42014 A10 2.07482 0.00063 0.00000 0.02372 0.02374 2.09856 A11 0.81148 0.00040 0.00000 0.01084 0.01092 0.82240 A12 0.82056 0.00040 0.00000 0.01195 0.01202 0.83258 A13 0.72388 0.00034 0.00000 0.00915 0.00918 0.73306 A14 2.06116 0.00002 0.00000 0.00006 0.00003 2.06120 A15 2.12910 -0.00015 0.00000 -0.00487 -0.00502 2.12408 A16 1.70155 0.00000 0.00000 -0.00306 -0.00303 1.69851 A17 1.89125 0.00002 0.00000 -0.00354 -0.00358 1.88767 A18 2.06113 0.00003 0.00000 0.00000 -0.00002 2.06110 A19 1.89845 0.00005 0.00000 0.00122 0.00122 1.89967 A20 1.51573 -0.00008 0.00000 -0.00241 -0.00239 1.51334 A21 1.89835 0.00005 0.00000 0.00113 0.00113 1.89948 A22 1.51562 -0.00008 0.00000 -0.00243 -0.00240 1.51322 A23 1.70143 -0.00001 0.00000 -0.00321 -0.00318 1.69825 A24 1.89121 0.00002 0.00000 -0.00331 -0.00335 1.88786 A25 0.89672 0.00043 0.00000 0.01266 0.01275 0.90946 A26 1.00166 0.00041 0.00000 0.01194 0.01196 1.01363 A27 1.00169 0.00043 0.00000 0.01229 0.01233 1.01401 A28 0.92985 0.00034 0.00000 0.00962 0.00961 0.93945 A29 2.09042 -0.00001 0.00000 -0.00136 -0.00162 2.08880 A30 2.09477 -0.00020 0.00000 -0.00803 -0.00817 2.08659 A31 1.44013 0.00001 0.00000 0.00322 0.00319 1.44332 A32 2.15933 0.00038 0.00000 0.01424 0.01431 2.17364 A33 2.00746 -0.00017 0.00000 -0.00726 -0.00762 1.99984 A34 2.07500 0.00062 0.00000 0.02300 0.02300 2.09800 A35 1.40821 0.00024 0.00000 0.01137 0.01132 1.41953 A36 2.24088 0.00051 0.00000 0.01840 0.01848 2.25936 A37 1.48373 0.00010 0.00000 0.00510 0.00510 1.48882 A38 1.51129 0.00015 0.00000 0.00905 0.00903 1.52032 A39 0.82059 0.00039 0.00000 0.01170 0.01176 0.83235 A40 0.81152 0.00041 0.00000 0.01090 0.01099 0.82251 A41 0.72389 0.00035 0.00000 0.00920 0.00922 0.73311 A42 0.81147 0.00040 0.00000 0.01093 0.01102 0.82249 A43 0.82056 0.00039 0.00000 0.01173 0.01179 0.83236 A44 1.44007 0.00001 0.00000 0.00327 0.00325 1.44332 A45 2.24074 0.00051 0.00000 0.01843 0.01851 2.25925 A46 0.72388 0.00035 0.00000 0.00924 0.00926 0.73314 A47 2.15930 0.00038 0.00000 0.01434 0.01441 2.17371 A48 1.51129 0.00015 0.00000 0.00906 0.00904 1.52032 A49 1.40799 0.00024 0.00000 0.01138 0.01133 1.41932 A50 1.48356 0.00010 0.00000 0.00511 0.00510 1.48866 A51 2.07483 0.00061 0.00000 0.02306 0.02305 2.09788 A52 2.09480 -0.00020 0.00000 -0.00805 -0.00820 2.08661 A53 2.09047 -0.00001 0.00000 -0.00137 -0.00164 2.08883 A54 2.00749 -0.00017 0.00000 -0.00726 -0.00763 1.99986 A55 0.89672 0.00043 0.00000 0.01266 0.01275 0.90947 A56 1.00168 0.00043 0.00000 0.01229 0.01233 1.01402 A57 1.89842 0.00005 0.00000 0.00114 0.00113 1.89955 A58 1.70144 0.00000 0.00000 -0.00300 -0.00297 1.69848 A59 1.00170 0.00041 0.00000 0.01193 0.01195 1.01365 A60 0.92987 0.00034 0.00000 0.00962 0.00960 0.93948 A61 1.51569 -0.00008 0.00000 -0.00243 -0.00241 1.51329 A62 1.89123 0.00001 0.00000 -0.00347 -0.00352 1.88772 A63 1.70155 -0.00001 0.00000 -0.00328 -0.00325 1.69830 A64 1.89832 0.00005 0.00000 0.00122 0.00122 1.89954 A65 1.89128 0.00002 0.00000 -0.00338 -0.00342 1.88785 A66 1.51559 -0.00008 0.00000 -0.00240 -0.00238 1.51321 A67 2.06116 0.00003 0.00000 -0.00001 -0.00003 2.06112 A68 2.12910 -0.00015 0.00000 -0.00487 -0.00502 2.12408 A69 2.06113 0.00002 0.00000 0.00006 0.00004 2.06117 A70 0.82059 0.00041 0.00000 0.01192 0.01199 0.83258 A71 0.81152 0.00040 0.00000 0.01081 0.01089 0.82241 A72 1.44012 0.00000 0.00000 0.00300 0.00297 1.44309 A73 2.24088 0.00052 0.00000 0.01843 0.01851 2.25939 A74 0.72389 0.00034 0.00000 0.00911 0.00914 0.73303 A75 2.07503 0.00064 0.00000 0.02367 0.02369 2.09872 A76 1.48371 0.00009 0.00000 0.00487 0.00485 1.48856 A77 2.15931 0.00037 0.00000 0.01397 0.01403 2.17334 A78 1.40825 0.00028 0.00000 0.01217 0.01215 1.42040 A79 1.51130 0.00015 0.00000 0.00918 0.00916 1.52046 A80 2.09039 -0.00007 0.00000 -0.00235 -0.00264 2.08775 A81 2.09476 -0.00018 0.00000 -0.00795 -0.00809 2.08667 A82 2.00749 -0.00012 0.00000 -0.00651 -0.00687 2.00062 D1 0.25070 0.00048 0.00000 0.02216 0.02212 0.27282 D2 3.11878 0.00011 0.00000 0.00193 0.00190 3.12068 D3 2.27492 0.00056 0.00000 0.02154 0.02150 2.29642 D4 1.93304 0.00040 0.00000 0.01724 0.01719 1.95024 D5 2.92634 -0.00046 0.00000 -0.02035 -0.02032 2.90602 D6 -0.48876 -0.00083 0.00000 -0.04059 -0.04054 -0.52930 D7 -1.33262 -0.00038 0.00000 -0.02098 -0.02094 -1.35356 D8 -1.67450 -0.00053 0.00000 -0.02527 -0.02524 -1.69974 D9 -2.02426 -0.00008 0.00000 0.00061 0.00061 -2.02365 D10 0.84383 -0.00045 0.00000 -0.01962 -0.01962 0.82421 D11 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D12 -0.34191 -0.00015 0.00000 -0.00431 -0.00432 -0.34623 D13 -1.62808 0.00012 0.00000 0.00434 0.00436 -1.62372 D14 1.24000 -0.00025 0.00000 -0.01590 -0.01586 1.22414 D15 0.39614 0.00019 0.00000 0.00371 0.00374 0.39989 D16 0.05426 0.00004 0.00000 -0.00058 -0.00056 0.05370 D17 -0.41378 0.00007 0.00000 0.00441 0.00445 -0.40932 D18 -0.86856 0.00004 0.00000 0.00370 0.00375 -0.86482 D19 -2.14868 -0.00005 0.00000 0.00100 0.00101 -2.14767 D20 0.00007 0.00000 0.00000 0.00003 0.00003 0.00009 D21 -2.55462 0.00013 0.00000 0.00584 0.00591 -2.54871 D22 -3.00940 0.00010 0.00000 0.00513 0.00520 -3.00420 D23 1.99367 0.00001 0.00000 0.00243 0.00246 1.99613 D24 -2.14077 0.00006 0.00000 0.00146 0.00148 -2.13929 D25 -3.09694 -0.00001 0.00000 -0.00090 -0.00088 -3.09783 D26 2.73145 -0.00004 0.00000 -0.00161 -0.00159 2.72986 D27 1.45134 -0.00013 0.00000 -0.00432 -0.00433 1.44701 D28 -2.68310 -0.00008 0.00000 -0.00528 -0.00531 -2.68841 D29 -2.08176 0.00007 0.00000 0.00061 0.00063 -2.08113 D30 -2.53655 0.00004 0.00000 -0.00010 -0.00008 -2.53662 D31 2.46653 -0.00005 0.00000 -0.00280 -0.00282 2.46371 D32 -1.66791 0.00000 0.00000 -0.00377 -0.00380 -1.67171 D33 0.48882 0.00083 0.00000 0.04020 0.04016 0.52898 D34 -3.11897 -0.00012 0.00000 -0.00199 -0.00196 -3.12093 D35 -0.84386 0.00044 0.00000 0.01957 0.01957 -0.82430 D36 -1.24024 0.00023 0.00000 0.01574 0.01569 -1.22455 D37 -2.92628 0.00046 0.00000 0.01997 0.01995 -2.90633 D38 -0.25088 -0.00049 0.00000 -0.02222 -0.02217 -0.27306 D39 2.02423 0.00007 0.00000 -0.00065 -0.00065 2.02358 D40 1.62785 -0.00014 0.00000 -0.00449 -0.00452 1.62333 D41 1.33265 0.00039 0.00000 0.02061 0.02058 1.35323 D42 -2.27514 -0.00056 0.00000 -0.02158 -0.02154 -2.29667 D43 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D44 -0.39640 -0.00021 0.00000 -0.00385 -0.00389 -0.40029 D45 1.67447 0.00053 0.00000 0.02476 0.02474 1.69921 D46 -1.93332 -0.00041 0.00000 -0.01742 -0.01738 -1.95070 D47 0.34179 0.00014 0.00000 0.00414 0.00414 0.34593 D48 -0.05459 -0.00006 0.00000 0.00030 0.00027 -0.05432 D49 1.45133 -0.00013 0.00000 -0.00417 -0.00418 1.44715 D50 2.46651 -0.00003 0.00000 -0.00247 -0.00248 2.46403 D51 -2.14870 -0.00005 0.00000 0.00115 0.00116 -2.14754 D52 1.99365 0.00002 0.00000 0.00252 0.00255 1.99621 D53 -2.68311 -0.00007 0.00000 -0.00529 -0.00531 -2.68842 D54 -1.66793 0.00002 0.00000 -0.00359 -0.00361 -1.67154 D55 0.00005 0.00000 0.00000 0.00003 0.00003 0.00008 D56 -2.14078 0.00007 0.00000 0.00140 0.00142 -2.13936 D57 -3.09695 0.00000 0.00000 -0.00093 -0.00091 -3.09786 D58 -2.08177 0.00009 0.00000 0.00077 0.00079 -2.08097 D59 -0.41378 0.00007 0.00000 0.00438 0.00443 -0.40936 D60 -2.55462 0.00014 0.00000 0.00576 0.00582 -2.54880 D61 2.73145 -0.00004 0.00000 -0.00176 -0.00174 2.72971 D62 -2.53656 0.00005 0.00000 -0.00006 -0.00003 -2.53659 D63 -0.86858 0.00003 0.00000 0.00356 0.00360 -0.86497 D64 -3.00941 0.00010 0.00000 0.00493 0.00500 -3.00442 D65 -0.94738 0.00032 0.00000 0.01101 0.01119 -0.93619 D66 1.66786 0.00000 0.00000 0.00381 0.00384 1.67170 D67 2.68302 0.00008 0.00000 0.00529 0.00532 2.68834 D68 0.00007 0.00000 0.00000 0.00003 0.00003 0.00009 D69 2.14094 -0.00006 0.00000 -0.00144 -0.00146 2.13948 D70 -2.46652 0.00005 0.00000 0.00280 0.00281 -2.46370 D71 -1.45136 0.00013 0.00000 0.00428 0.00430 -1.44706 D72 2.14888 0.00005 0.00000 -0.00099 -0.00100 2.14788 D73 -1.99344 -0.00001 0.00000 -0.00245 -0.00248 -1.99592 D74 2.08156 -0.00007 0.00000 -0.00062 -0.00064 2.08091 D75 3.09671 0.00001 0.00000 0.00087 0.00085 3.09756 D76 0.41376 -0.00007 0.00000 -0.00440 -0.00445 0.40931 D77 2.55463 -0.00013 0.00000 -0.00587 -0.00594 2.54869 D78 2.53632 -0.00004 0.00000 0.00011 0.00008 2.53640 D79 -2.73171 0.00004 0.00000 0.00159 0.00157 -2.73014 D80 0.86853 -0.00004 0.00000 -0.00368 -0.00373 0.86480 D81 3.00940 -0.00010 0.00000 -0.00514 -0.00521 3.00418 D82 -2.01806 -0.00006 0.00000 0.00015 0.00008 -2.01798 D83 0.41375 -0.00007 0.00000 -0.00438 -0.00442 0.40933 D84 0.86852 -0.00003 0.00000 -0.00353 -0.00358 0.86494 D85 0.00005 0.00000 0.00000 0.00003 0.00003 0.00008 D86 2.14885 0.00005 0.00000 -0.00114 -0.00115 2.14770 D87 2.55464 -0.00014 0.00000 -0.00577 -0.00584 2.54880 D88 3.00941 -0.00010 0.00000 -0.00493 -0.00500 3.00441 D89 2.14094 -0.00007 0.00000 -0.00137 -0.00139 2.13955 D90 -1.99345 -0.00002 0.00000 -0.00253 -0.00257 -1.99601 D91 2.08155 -0.00009 0.00000 -0.00078 -0.00080 2.08075 D92 2.53631 -0.00005 0.00000 0.00007 0.00004 2.53635 D93 1.66785 -0.00002 0.00000 0.00363 0.00365 1.67150 D94 -2.46654 0.00003 0.00000 0.00246 0.00248 -2.46407 D95 3.09671 0.00000 0.00000 0.00090 0.00088 3.09759 D96 -2.73171 0.00005 0.00000 0.00174 0.00172 -2.72999 D97 2.68301 0.00007 0.00000 0.00530 0.00533 2.68834 D98 -1.45138 0.00013 0.00000 0.00414 0.00415 -1.44723 D99 -2.01830 -0.00006 0.00000 0.00018 0.00011 -2.01819 D100 -0.94714 0.00033 0.00000 0.01096 0.01114 -0.93599 D101 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D102 -0.34190 -0.00014 0.00000 -0.00415 -0.00416 -0.34606 D103 -2.02422 -0.00007 0.00000 0.00068 0.00067 -2.02355 D104 0.84385 -0.00044 0.00000 -0.01955 -0.01954 0.82431 D105 0.39615 0.00021 0.00000 0.00382 0.00386 0.40001 D106 0.05428 0.00006 0.00000 -0.00031 -0.00028 0.05399 D107 -1.62804 0.00013 0.00000 0.00452 0.00455 -1.62349 D108 1.24003 -0.00024 0.00000 -0.01571 -0.01567 1.22436 D109 2.27489 0.00056 0.00000 0.02162 0.02158 2.29647 D110 1.93302 0.00041 0.00000 0.01748 0.01743 1.95045 D111 0.25070 0.00048 0.00000 0.02231 0.02226 0.27296 D112 3.11877 0.00011 0.00000 0.00208 0.00205 3.12082 D113 -1.33262 -0.00039 0.00000 -0.02071 -0.02068 -1.35330 D114 -1.67450 -0.00053 0.00000 -0.02485 -0.02482 -1.69932 D115 2.92637 -0.00046 0.00000 -0.02002 -0.01999 2.90638 D116 -0.48874 -0.00083 0.00000 -0.04024 -0.04021 -0.52895 D117 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D118 -0.39641 -0.00019 0.00000 -0.00374 -0.00377 -0.40018 D119 1.33266 0.00038 0.00000 0.02088 0.02084 1.35351 D120 -2.27513 -0.00056 0.00000 -0.02150 -0.02146 -2.29660 D121 0.34178 0.00015 0.00000 0.00430 0.00431 0.34609 D122 -0.05460 -0.00004 0.00000 0.00057 0.00055 -0.05405 D123 1.67448 0.00054 0.00000 0.02519 0.02516 1.69964 D124 -1.93332 -0.00041 0.00000 -0.01719 -0.01714 -1.95046 D125 -0.84388 0.00044 0.00000 0.01965 0.01964 -0.82424 D126 -1.24026 0.00025 0.00000 0.01592 0.01589 -1.22438 D127 0.48881 0.00083 0.00000 0.04055 0.04050 0.52931 D128 -3.11899 -0.00012 0.00000 -0.00183 -0.00180 -3.12079 D129 2.02419 0.00008 0.00000 -0.00059 -0.00058 2.02361 D130 1.62781 -0.00012 0.00000 -0.00432 -0.00434 1.62347 D131 -2.92630 0.00046 0.00000 0.02031 0.02028 -2.90602 D132 -0.25091 -0.00048 0.00000 -0.02207 -0.02203 -0.27294 Item Value Threshold Converged? Maximum Force 0.002328 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.050893 0.001800 NO RMS Displacement 0.008531 0.001200 NO Predicted change in Energy=-2.045595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043557 1.207832 -0.249976 2 6 0 1.426026 0.000069 0.304291 3 1 0 1.344375 2.125923 0.220472 4 1 0 0.885128 1.279008 -1.309174 5 1 0 1.790409 -0.000109 1.316011 6 6 0 1.043469 -1.207486 -0.250220 7 1 0 0.884493 -1.279365 -1.309302 8 1 0 1.344458 -2.125674 0.219975 9 6 0 -1.043496 1.207483 0.250088 10 6 0 -1.426018 -0.000072 -0.304295 11 1 0 -1.344383 2.125629 -0.220247 12 1 0 -0.884513 1.279488 1.309156 13 1 0 -1.790367 -0.000014 -1.316033 14 6 0 -1.043538 -1.207836 0.250117 15 1 0 -0.885157 -1.278852 1.309336 16 1 0 -1.344435 -2.125966 -0.220208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382818 0.000000 3 H 1.074571 2.129072 0.000000 4 H 1.073344 2.128738 1.807758 0.000000 5 H 2.114054 1.075338 2.432933 3.057331 0.000000 6 C 2.415319 1.382759 3.379898 2.707233 2.113944 7 H 2.708067 2.129294 3.761341 2.558374 3.057687 8 H 3.379890 2.128978 4.251597 3.760471 2.432734 9 C 2.146125 2.749422 2.558581 2.481129 3.259675 10 C 2.749688 2.916253 3.531333 2.826167 3.601498 11 H 2.558416 3.531049 2.724639 2.621688 4.087269 12 H 2.480621 2.825819 2.620998 3.160266 2.965235 13 H 3.259830 3.601476 4.087427 2.965504 4.444053 14 C 3.231333 2.749675 4.100849 3.512198 3.259752 15 H 3.512120 2.826185 4.212948 4.066098 2.965448 16 H 4.100927 3.531370 5.049996 4.213152 4.087356 6 7 8 9 10 6 C 0.000000 7 H 1.073357 0.000000 8 H 1.074591 1.807344 0.000000 9 C 3.230759 3.511873 4.100386 0.000000 10 C 2.749389 2.825790 3.531087 1.382698 0.000000 11 H 4.100292 4.212827 5.049479 1.074588 2.128927 12 H 3.511952 4.066132 4.213045 1.073353 2.129255 13 H 3.259535 2.965073 4.087159 2.113906 1.075343 14 C 2.146144 2.480767 2.558487 2.415320 1.382880 15 H 2.481312 3.160527 2.622022 2.707201 2.128759 16 H 2.558631 2.621255 2.724684 3.379885 2.129120 11 12 13 14 15 11 H 0.000000 12 H 1.807349 0.000000 13 H 2.432695 3.057665 0.000000 14 C 3.379903 2.708068 2.114098 0.000000 15 H 3.760452 2.558340 3.057350 1.073347 0.000000 16 H 4.251595 3.761329 2.432973 1.074573 1.807773 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 -1.043830 1.206751 0.254027 2 6 0 -1.427174 -0.001369 -0.298855 3 1 0 -1.347376 2.124562 -0.215213 4 1 0 -0.881439 1.278025 1.312618 5 1 0 -1.795408 -0.001860 -1.309180 6 6 0 -1.041274 -1.208567 0.254117 7 1 0 -0.878191 -1.280346 1.312581 8 1 0 -1.343114 -2.127033 -0.214986 9 6 0 1.041302 1.208563 -0.253985 10 6 0 1.427166 0.001366 0.298860 11 1 0 1.343041 2.126988 0.215259 12 1 0 0.878212 1.280468 -1.312435 13 1 0 1.795367 0.001736 1.309203 14 6 0 1.043810 -1.206755 -0.254167 15 1 0 0.881468 -1.277869 -1.312780 16 1 0 1.347435 -2.124605 0.214950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5680502 3.7771762 2.3748690 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9755694516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617173080 A.U. after 11 cycles Convg = 0.7324D-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 -0.007821543 0.000235075 0.002197137 2 6 0.000723964 0.000059258 -0.000478429 3 1 -0.000399856 0.000327124 0.000087096 4 1 -0.000416486 -0.000172337 0.000107703 5 1 0.000128104 -0.000002086 0.000437246 6 6 -0.007875227 -0.000463204 0.002221627 7 1 -0.000377108 0.000287693 0.000105699 8 1 -0.000395328 -0.000311962 0.000120892 9 6 0.007860020 0.000487855 -0.002196013 10 6 -0.000724981 -0.000114688 0.000474027 11 1 0.000393938 0.000314177 -0.000119319 12 1 0.000372788 -0.000287157 -0.000102851 13 1 -0.000127690 0.000001426 -0.000433598 14 6 0.007836517 -0.000203650 -0.002224939 15 1 0.000422031 0.000168570 -0.000110026 16 1 0.000400856 -0.000326093 -0.000086252 ------------------------------------------------------------------- Cartesian Forces: Max 0.007875227 RMS 0.002373423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001750525 RMS 0.000359924 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 --- -0.02322 0.00547 0.01776 0.01871 0.02060 Eigenvalues --- 0.02491 0.03323 0.03787 0.03819 0.03951 Eigenvalues --- 0.04164 0.04202 0.04437 0.04928 0.04943 Eigenvalues --- 0.04966 0.05134 0.05664 0.05906 0.06187 Eigenvalues --- 0.06623 0.06642 0.06730 0.09491 0.10111 Eigenvalues --- 0.10155 0.10462 0.12442 0.25176 0.25296 Eigenvalues --- 0.25505 0.26569 0.27522 0.28014 0.28538 Eigenvalues --- 0.28639 0.32047 0.32612 0.32926 0.33390 Eigenvalues --- 0.36482 0.36485 Eigenvectors required to have negative eigenvalues: R20 R4 R25 R6 R22 1 0.31228 -0.31219 0.23717 -0.23707 0.23667 R14 R24 R7 R21 R15 1 -0.23658 0.16380 -0.16369 0.16075 -0.16063 RFO step: Lambda0=8.642901152D-10 Lambda=-3.02658052D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.00857096 RMS(Int)= 0.00010106 Iteration 2 RMS(Cart)= 0.00007257 RMS(Int)= 0.00006732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61315 0.00074 0.00000 0.00466 0.00455 2.61770 R2 2.03065 0.00063 0.00000 0.00134 0.00126 2.03191 R3 2.02833 0.00033 0.00000 0.00135 0.00131 2.02964 R4 4.05559 -0.00175 0.00000 -0.10062 -0.10066 3.95493 R5 5.19616 -0.00073 0.00000 -0.06503 -0.06500 5.13115 R6 4.83471 -0.00109 0.00000 -0.07469 -0.07466 4.76004 R7 4.68769 -0.00100 0.00000 -0.06505 -0.06503 4.62266 R8 2.03209 0.00045 0.00000 0.00069 0.00069 2.03278 R9 2.61304 0.00077 0.00000 0.00463 0.00452 2.61755 R10 5.19565 -0.00073 0.00000 -0.06515 -0.06513 5.13053 R11 5.34002 -0.00044 0.00000 -0.03863 -0.03858 5.30144 R12 5.19613 -0.00073 0.00000 -0.06500 -0.06496 5.13117 R13 5.34072 -0.00042 0.00000 -0.03780 -0.03775 5.30296 R14 4.83502 -0.00110 0.00000 -0.07479 -0.07476 4.76026 R15 4.68865 -0.00099 0.00000 -0.06441 -0.06438 4.62427 R16 5.34068 -0.00042 0.00000 -0.03782 -0.03777 5.30291 R17 2.02835 0.00030 0.00000 0.00135 0.00130 2.02965 R18 2.03068 0.00062 0.00000 0.00132 0.00125 2.03193 R19 5.19559 -0.00074 0.00000 -0.06511 -0.06508 5.13051 R20 4.05562 -0.00175 0.00000 -0.10052 -0.10055 3.95507 R21 4.68900 -0.00099 0.00000 -0.06435 -0.06432 4.62468 R22 4.83511 -0.00110 0.00000 -0.07469 -0.07466 4.76045 R23 5.33997 -0.00045 0.00000 -0.03861 -0.03856 5.30141 R24 4.68797 -0.00100 0.00000 -0.06499 -0.06497 4.62300 R25 4.83484 -0.00109 0.00000 -0.07459 -0.07457 4.76027 R26 2.61292 0.00079 0.00000 0.00467 0.00455 2.61747 R27 2.03068 0.00062 0.00000 0.00133 0.00126 2.03194 R28 2.02834 0.00030 0.00000 0.00134 0.00130 2.02964 R29 2.03210 0.00045 0.00000 0.00068 0.00068 2.03279 R30 2.61327 0.00072 0.00000 0.00462 0.00451 2.61778 R31 2.02833 0.00033 0.00000 0.00135 0.00131 2.02964 R32 2.03065 0.00063 0.00000 0.00133 0.00126 2.03190 A1 2.08669 -0.00005 0.00000 -0.00557 -0.00572 2.08097 A2 2.08781 -0.00017 0.00000 -0.00499 -0.00521 2.08259 A3 1.44310 0.00000 0.00000 0.00397 0.00395 1.44705 A4 2.17344 0.00039 0.00000 0.01613 0.01622 2.18966 A5 2.00060 -0.00001 0.00000 -0.00591 -0.00618 1.99443 A6 2.25931 0.00032 0.00000 0.01669 0.01676 2.27607 A7 1.52048 -0.00006 0.00000 0.00584 0.00580 1.52628 A8 1.48844 0.00003 0.00000 0.00462 0.00459 1.49303 A9 1.42014 0.00013 0.00000 0.00956 0.00953 1.42967 A10 2.09856 0.00041 0.00000 0.02077 0.02083 2.11939 A11 0.82240 0.00041 0.00000 0.01178 0.01188 0.83428 A12 0.83258 0.00031 0.00000 0.01159 0.01167 0.84425 A13 0.73306 0.00035 0.00000 0.01040 0.01046 0.74353 A14 2.06120 0.00000 0.00000 -0.00048 -0.00050 2.06069 A15 2.12408 -0.00010 0.00000 -0.00472 -0.00492 2.11916 A16 1.69851 -0.00001 0.00000 -0.00398 -0.00396 1.69456 A17 1.88767 -0.00003 0.00000 -0.00495 -0.00499 1.88267 A18 2.06110 0.00000 0.00000 -0.00061 -0.00064 2.06047 A19 1.89967 0.00005 0.00000 0.00167 0.00167 1.90134 A20 1.51334 -0.00004 0.00000 -0.00202 -0.00201 1.51134 A21 1.89948 0.00006 0.00000 0.00161 0.00160 1.90108 A22 1.51322 -0.00004 0.00000 -0.00203 -0.00202 1.51120 A23 1.69825 0.00000 0.00000 -0.00400 -0.00397 1.69427 A24 1.88786 -0.00003 0.00000 -0.00491 -0.00495 1.88292 A25 0.90946 0.00039 0.00000 0.01270 0.01277 0.92223 A26 1.01363 0.00036 0.00000 0.01181 0.01184 1.02547 A27 1.01401 0.00035 0.00000 0.01187 0.01190 1.02592 A28 0.93945 0.00026 0.00000 0.00888 0.00887 0.94832 A29 2.08880 -0.00020 0.00000 -0.00496 -0.00515 2.08365 A30 2.08659 -0.00005 0.00000 -0.00548 -0.00564 2.08095 A31 1.44332 0.00000 0.00000 0.00401 0.00398 1.44730 A32 2.17364 0.00038 0.00000 0.01618 0.01627 2.18991 A33 1.99984 0.00002 0.00000 -0.00589 -0.00617 1.99367 A34 2.09800 0.00042 0.00000 0.02028 0.02034 2.11833 A35 1.41953 0.00014 0.00000 0.00916 0.00912 1.42865 A36 2.25936 0.00031 0.00000 0.01677 0.01683 2.27619 A37 1.48882 0.00002 0.00000 0.00476 0.00474 1.49356 A38 1.52032 -0.00005 0.00000 0.00590 0.00586 1.52618 A39 0.83235 0.00031 0.00000 0.01153 0.01160 0.84395 A40 0.82251 0.00039 0.00000 0.01177 0.01186 0.83437 A41 0.73311 0.00035 0.00000 0.01035 0.01041 0.74352 A42 0.82249 0.00040 0.00000 0.01179 0.01188 0.83437 A43 0.83236 0.00031 0.00000 0.01154 0.01162 0.84397 A44 1.44332 0.00000 0.00000 0.00402 0.00399 1.44731 A45 2.25925 0.00032 0.00000 0.01677 0.01684 2.27609 A46 0.73314 0.00035 0.00000 0.01036 0.01043 0.74357 A47 2.17371 0.00038 0.00000 0.01621 0.01630 2.19001 A48 1.52032 -0.00005 0.00000 0.00589 0.00585 1.52617 A49 1.41932 0.00015 0.00000 0.00918 0.00913 1.42845 A50 1.48866 0.00003 0.00000 0.00476 0.00473 1.49339 A51 2.09788 0.00042 0.00000 0.02031 0.02036 2.11825 A52 2.08661 -0.00005 0.00000 -0.00549 -0.00565 2.08096 A53 2.08883 -0.00020 0.00000 -0.00496 -0.00515 2.08368 A54 1.99986 0.00002 0.00000 -0.00589 -0.00617 1.99369 A55 0.90947 0.00039 0.00000 0.01270 0.01277 0.92224 A56 1.01402 0.00035 0.00000 0.01187 0.01190 1.02592 A57 1.89955 0.00006 0.00000 0.00161 0.00161 1.90116 A58 1.69848 -0.00001 0.00000 -0.00396 -0.00393 1.69455 A59 1.01365 0.00036 0.00000 0.01181 0.01184 1.02549 A60 0.93948 0.00026 0.00000 0.00887 0.00887 0.94834 A61 1.51329 -0.00004 0.00000 -0.00203 -0.00202 1.51127 A62 1.88772 -0.00003 0.00000 -0.00493 -0.00497 1.88274 A63 1.69830 0.00000 0.00000 -0.00402 -0.00400 1.69430 A64 1.89954 0.00006 0.00000 0.00167 0.00167 1.90121 A65 1.88785 -0.00003 0.00000 -0.00494 -0.00497 1.88288 A66 1.51321 -0.00004 0.00000 -0.00202 -0.00200 1.51120 A67 2.06112 0.00000 0.00000 -0.00060 -0.00062 2.06050 A68 2.12408 -0.00010 0.00000 -0.00473 -0.00492 2.11916 A69 2.06117 0.00000 0.00000 -0.00050 -0.00052 2.06065 A70 0.83258 0.00031 0.00000 0.01157 0.01165 0.84423 A71 0.82241 0.00040 0.00000 0.01177 0.01186 0.83427 A72 1.44309 0.00001 0.00000 0.00397 0.00394 1.44703 A73 2.25939 0.00032 0.00000 0.01668 0.01675 2.27614 A74 0.73303 0.00035 0.00000 0.01039 0.01045 0.74348 A75 2.09872 0.00041 0.00000 0.02074 0.02081 2.11953 A76 1.48856 0.00003 0.00000 0.00463 0.00460 1.49316 A77 2.17334 0.00039 0.00000 0.01611 0.01620 2.18954 A78 1.42040 0.00013 0.00000 0.00955 0.00951 1.42991 A79 1.52046 -0.00006 0.00000 0.00585 0.00581 1.52627 A80 2.08775 -0.00017 0.00000 -0.00498 -0.00520 2.08254 A81 2.08667 -0.00005 0.00000 -0.00556 -0.00571 2.08096 A82 2.00062 -0.00001 0.00000 -0.00592 -0.00619 1.99444 D1 0.27282 0.00030 0.00000 0.02155 0.02153 0.29435 D2 3.12068 -0.00007 0.00000 -0.00117 -0.00117 3.11951 D3 2.29642 0.00037 0.00000 0.02068 0.02066 2.31708 D4 1.95024 0.00023 0.00000 0.01610 0.01607 1.96631 D5 2.90602 -0.00021 0.00000 -0.01612 -0.01607 2.88995 D6 -0.52930 -0.00059 0.00000 -0.03884 -0.03877 -0.56807 D7 -1.35356 -0.00015 0.00000 -0.01699 -0.01694 -1.37049 D8 -1.69974 -0.00028 0.00000 -0.02157 -0.02153 -1.72127 D9 -2.02365 -0.00007 0.00000 0.00087 0.00086 -2.02279 D10 0.82421 -0.00044 0.00000 -0.02185 -0.02183 0.80238 D11 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D12 -0.34623 -0.00013 0.00000 -0.00458 -0.00459 -0.35083 D13 -1.62372 0.00011 0.00000 0.00467 0.00467 -1.61905 D14 1.22414 -0.00026 0.00000 -0.01806 -0.01803 1.20612 D15 0.39989 0.00018 0.00000 0.00379 0.00380 0.40369 D16 0.05370 0.00005 0.00000 -0.00079 -0.00079 0.05292 D17 -0.40932 0.00009 0.00000 0.00559 0.00564 -0.40368 D18 -0.86482 0.00008 0.00000 0.00448 0.00453 -0.86028 D19 -2.14767 -0.00002 0.00000 0.00190 0.00191 -2.14576 D20 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D21 -2.54871 0.00004 0.00000 0.00330 0.00335 -2.54536 D22 -3.00420 0.00002 0.00000 0.00220 0.00224 -3.00196 D23 1.99613 -0.00007 0.00000 -0.00039 -0.00038 1.99575 D24 -2.13929 -0.00005 0.00000 -0.00228 -0.00229 -2.14158 D25 -3.09783 -0.00002 0.00000 -0.00078 -0.00078 -3.09861 D26 2.72986 -0.00004 0.00000 -0.00188 -0.00189 2.72797 D27 1.44701 -0.00013 0.00000 -0.00447 -0.00451 1.44250 D28 -2.68841 -0.00011 0.00000 -0.00636 -0.00642 -2.69483 D29 -2.08113 0.00012 0.00000 0.00236 0.00239 -2.07874 D30 -2.53662 0.00010 0.00000 0.00125 0.00128 -2.53535 D31 2.46371 0.00001 0.00000 -0.00133 -0.00135 2.46236 D32 -1.67171 0.00003 0.00000 -0.00323 -0.00325 -1.67497 D33 0.52898 0.00059 0.00000 0.03843 0.03835 0.56733 D34 -3.12093 0.00008 0.00000 0.00102 0.00102 -3.11991 D35 -0.82430 0.00044 0.00000 0.02184 0.02182 -0.80247 D36 -1.22455 0.00027 0.00000 0.01811 0.01807 -1.20648 D37 -2.90633 0.00021 0.00000 0.01572 0.01568 -2.89066 D38 -0.27306 -0.00030 0.00000 -0.02168 -0.02165 -0.29471 D39 2.02358 0.00006 0.00000 -0.00086 -0.00085 2.02273 D40 1.62333 -0.00010 0.00000 -0.00459 -0.00460 1.61873 D41 1.35323 0.00015 0.00000 0.01658 0.01652 1.36976 D42 -2.29667 -0.00036 0.00000 -0.02082 -0.02081 -2.31748 D43 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D44 -0.40029 -0.00017 0.00000 -0.00374 -0.00375 -0.40405 D45 1.69921 0.00028 0.00000 0.02119 0.02114 1.72035 D46 -1.95070 -0.00023 0.00000 -0.01622 -0.01619 -1.96689 D47 0.34593 0.00013 0.00000 0.00461 0.00461 0.35055 D48 -0.05432 -0.00004 0.00000 0.00087 0.00086 -0.05346 D49 1.44715 -0.00013 0.00000 -0.00442 -0.00446 1.44268 D50 2.46403 0.00001 0.00000 -0.00133 -0.00133 2.46270 D51 -2.14754 -0.00002 0.00000 0.00203 0.00204 -2.14550 D52 1.99621 -0.00007 0.00000 -0.00044 -0.00043 1.99577 D53 -2.68842 -0.00011 0.00000 -0.00645 -0.00650 -2.69492 D54 -1.67154 0.00003 0.00000 -0.00335 -0.00337 -1.67491 D55 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D56 -2.13936 -0.00005 0.00000 -0.00246 -0.00247 -2.14183 D57 -3.09786 -0.00001 0.00000 -0.00086 -0.00086 -3.09872 D58 -2.08097 0.00013 0.00000 0.00224 0.00227 -2.07870 D59 -0.40936 0.00010 0.00000 0.00559 0.00564 -0.40371 D60 -2.54880 0.00005 0.00000 0.00313 0.00317 -2.54562 D61 2.72971 -0.00003 0.00000 -0.00193 -0.00194 2.72777 D62 -2.53659 0.00011 0.00000 0.00117 0.00119 -2.53540 D63 -0.86497 0.00008 0.00000 0.00452 0.00457 -0.86041 D64 -3.00442 0.00003 0.00000 0.00206 0.00209 -3.00232 D65 -0.93619 0.00036 0.00000 0.01231 0.01246 -0.92373 D66 1.67170 -0.00003 0.00000 0.00324 0.00326 1.67496 D67 2.68834 0.00011 0.00000 0.00637 0.00642 2.69477 D68 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D69 2.13948 0.00006 0.00000 0.00229 0.00230 2.14178 D70 -2.46370 -0.00001 0.00000 0.00135 0.00136 -2.46235 D71 -1.44706 0.00013 0.00000 0.00448 0.00452 -1.44254 D72 2.14788 0.00002 0.00000 -0.00189 -0.00190 2.14597 D73 -1.99592 0.00007 0.00000 0.00040 0.00039 -1.99553 D74 2.08091 -0.00012 0.00000 -0.00235 -0.00237 2.07854 D75 3.09756 0.00002 0.00000 0.00078 0.00079 3.09834 D76 0.40931 -0.00009 0.00000 -0.00558 -0.00563 0.40368 D77 2.54869 -0.00004 0.00000 -0.00330 -0.00334 2.54535 D78 2.53640 -0.00010 0.00000 -0.00124 -0.00126 2.53514 D79 -2.73014 0.00004 0.00000 0.00189 0.00190 -2.72824 D80 0.86480 -0.00007 0.00000 -0.00447 -0.00452 0.86028 D81 3.00418 -0.00002 0.00000 -0.00219 -0.00223 3.00196 D82 -2.01798 -0.00013 0.00000 -0.00175 -0.00180 -2.01978 D83 0.40933 -0.00010 0.00000 -0.00558 -0.00564 0.40369 D84 0.86494 -0.00008 0.00000 -0.00451 -0.00455 0.86038 D85 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D86 2.14770 0.00002 0.00000 -0.00202 -0.00203 2.14567 D87 2.54880 -0.00005 0.00000 -0.00312 -0.00317 2.54563 D88 3.00441 -0.00003 0.00000 -0.00205 -0.00208 3.00232 D89 2.13955 0.00005 0.00000 0.00246 0.00247 2.14202 D90 -1.99601 0.00007 0.00000 0.00045 0.00044 -1.99557 D91 2.08075 -0.00013 0.00000 -0.00222 -0.00226 2.07849 D92 2.53635 -0.00011 0.00000 -0.00115 -0.00117 2.53518 D93 1.67150 -0.00003 0.00000 0.00336 0.00338 1.67488 D94 -2.46407 -0.00001 0.00000 0.00134 0.00135 -2.46271 D95 3.09759 0.00002 0.00000 0.00087 0.00087 3.09845 D96 -2.72999 0.00004 0.00000 0.00194 0.00195 -2.72804 D97 2.68834 0.00012 0.00000 0.00645 0.00651 2.69485 D98 -1.44723 0.00013 0.00000 0.00443 0.00447 -1.44275 D99 -2.01819 -0.00013 0.00000 -0.00173 -0.00178 -2.01996 D100 -0.93599 0.00036 0.00000 0.01229 0.01244 -0.92356 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -0.34606 -0.00013 0.00000 -0.00460 -0.00461 -0.35067 D103 -2.02355 -0.00006 0.00000 0.00087 0.00086 -2.02269 D104 0.82431 -0.00044 0.00000 -0.02184 -0.02182 0.80249 D105 0.40001 0.00017 0.00000 0.00374 0.00376 0.40377 D106 0.05399 0.00004 0.00000 -0.00086 -0.00085 0.05314 D107 -1.62349 0.00010 0.00000 0.00461 0.00462 -1.61887 D108 1.22436 -0.00027 0.00000 -0.01810 -0.01806 1.20631 D109 2.29647 0.00036 0.00000 0.02083 0.02082 2.31728 D110 1.95045 0.00023 0.00000 0.01623 0.01621 1.96665 D111 0.27296 0.00030 0.00000 0.02170 0.02168 0.29464 D112 3.12082 -0.00008 0.00000 -0.00100 -0.00100 3.11982 D113 -1.35330 -0.00015 0.00000 -0.01660 -0.01655 -1.36985 D114 -1.69932 -0.00028 0.00000 -0.02121 -0.02116 -1.72048 D115 2.90638 -0.00021 0.00000 -0.01573 -0.01569 2.89069 D116 -0.52895 -0.00059 0.00000 -0.03844 -0.03837 -0.56732 D117 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D118 -0.40018 -0.00017 0.00000 -0.00378 -0.00380 -0.40398 D119 1.35351 0.00015 0.00000 0.01697 0.01691 1.37042 D120 -2.29660 -0.00037 0.00000 -0.02067 -0.02066 -2.31725 D121 0.34609 0.00013 0.00000 0.00459 0.00460 0.35068 D122 -0.05405 -0.00004 0.00000 0.00080 0.00080 -0.05325 D123 1.69964 0.00028 0.00000 0.02156 0.02151 1.72115 D124 -1.95046 -0.00024 0.00000 -0.01609 -0.01606 -1.96652 D125 -0.82424 0.00044 0.00000 0.02186 0.02184 -0.80240 D126 -1.22438 0.00026 0.00000 0.01808 0.01805 -1.20633 D127 0.52931 0.00059 0.00000 0.03884 0.03876 0.56807 D128 -3.12079 0.00007 0.00000 0.00119 0.00119 -3.11960 D129 2.02361 0.00006 0.00000 -0.00086 -0.00085 2.02276 D130 1.62347 -0.00011 0.00000 -0.00464 -0.00465 1.61882 D131 -2.90602 0.00022 0.00000 0.01611 0.01606 -2.88996 D132 -0.27294 -0.00030 0.00000 -0.02153 -0.02151 -0.29445 Item Value Threshold Converged? Maximum Force 0.001751 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.049598 0.001800 NO RMS Displacement 0.008568 0.001200 NO Predicted change in Energy=-1.378249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.017311 1.208299 -0.245223 2 6 0 1.413543 0.000112 0.304445 3 1 0 1.328718 2.125135 0.222297 4 1 0 0.873000 1.280977 -1.307037 5 1 0 1.778747 -0.000112 1.316257 6 6 0 1.017259 -1.207884 -0.245410 7 1 0 0.871990 -1.281270 -1.307052 8 1 0 1.328934 -2.124830 0.221749 9 6 0 -1.017255 1.207885 0.245284 10 6 0 -1.413536 -0.000120 -0.304449 11 1 0 -1.328831 2.124794 -0.222015 12 1 0 -0.871991 1.281394 1.306913 13 1 0 -1.778707 -0.000028 -1.316276 14 6 0 -1.017320 -1.208298 0.245358 15 1 0 -0.873046 -1.280828 1.307191 16 1 0 -1.328807 -2.125168 -0.222039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385227 0.000000 3 H 1.075238 2.128302 0.000000 4 H 1.074037 2.128304 1.805310 0.000000 5 H 2.116191 1.075703 2.432273 3.056672 0.000000 6 C 2.416184 1.385148 3.380055 2.709667 2.115983 7 H 2.710453 2.128883 3.761795 2.562248 3.057013 8 H 3.380078 2.128233 4.249965 3.760929 2.432017 9 C 2.092858 2.714958 2.519021 2.447061 3.228602 10 C 2.715290 2.891907 3.509149 2.806179 3.580134 11 H 2.518905 3.508853 2.694436 2.595643 4.066762 12 H 2.446207 2.805404 2.594496 3.142885 2.944275 13 H 3.228765 3.580111 4.066892 2.944929 4.425574 14 C 3.196926 2.715297 4.076298 3.489947 3.228704 15 H 3.489870 2.806206 4.198255 4.055331 2.944880 16 H 4.076372 3.509199 5.032390 4.198452 4.066830 6 7 8 9 10 6 C 0.000000 7 H 1.074045 0.000000 8 H 1.075253 1.804889 0.000000 9 C 3.196243 3.489253 4.075800 0.000000 10 C 2.714948 2.805385 3.508905 1.385107 0.000000 11 H 4.075713 4.197880 5.031894 1.075254 2.128199 12 H 3.489338 4.054816 4.198097 1.074040 2.128859 13 H 3.228482 2.944123 4.066662 2.115970 1.075706 14 C 2.092933 2.446385 2.519027 2.416183 1.385268 15 H 2.447273 3.143155 2.596005 2.709638 2.128315 16 H 2.519123 2.594788 2.694538 3.380044 2.128333 11 12 13 14 15 11 H 0.000000 12 H 1.804895 0.000000 13 H 2.432008 3.057007 0.000000 14 C 3.380086 2.710459 2.116206 0.000000 15 H 3.760914 2.562223 3.056673 1.074041 0.000000 16 H 4.249963 3.761787 2.432280 1.075237 1.805318 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 -1.017195 1.206469 0.254537 2 6 0 -1.416256 -0.002412 -0.291549 3 1 0 -1.334492 2.122757 -0.210088 4 1 0 -0.863343 1.279378 1.314994 5 1 0 -1.790666 -0.003264 -1.299991 6 6 0 -1.012815 -1.209711 0.254621 7 1 0 -0.857746 -1.282864 1.314892 8 1 0 -1.327093 -2.127201 -0.209717 9 6 0 1.012813 1.209711 -0.254494 10 6 0 1.416250 0.002402 0.291554 11 1 0 1.326994 2.127164 0.209985 12 1 0 0.857748 1.282987 -1.314751 13 1 0 1.790627 0.003123 1.300010 14 6 0 1.017204 -1.206468 -0.254671 15 1 0 0.863388 -1.279229 -1.315148 16 1 0 1.334578 -2.122792 0.209829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5708680 3.8910109 2.4172835 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1572478724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618525899 A.U. after 10 cycles Convg = 0.3585D-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 -0.004594044 -0.000145898 0.001305626 2 6 0.001491654 0.000042442 -0.000012427 3 1 -0.000622410 0.000233802 0.000120305 4 1 -0.000526611 -0.000140464 0.000321762 5 1 0.000113385 0.000006690 0.000173242 6 6 -0.004658184 -0.000085881 0.001320467 7 1 -0.000461253 0.000257780 0.000313729 8 1 -0.000619590 -0.000218195 0.000160818 9 6 0.004656568 0.000110824 -0.001302837 10 6 -0.001491775 -0.000095501 0.000010479 11 1 0.000616811 0.000218266 -0.000157419 12 1 0.000453673 -0.000257799 -0.000309323 13 1 -0.000113685 -0.000003860 -0.000171678 14 6 0.004595029 0.000174828 -0.001325024 15 1 0.000535576 0.000137541 -0.000325894 16 1 0.000624855 -0.000234574 -0.000121826 ------------------------------------------------------------------- Cartesian Forces: Max 0.004658184 RMS 0.001447029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001009684 RMS 0.000225375 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 --- -0.02312 0.00599 0.01761 0.01880 0.02050 Eigenvalues --- 0.02448 0.03288 0.03756 0.03777 0.03980 Eigenvalues --- 0.04176 0.04186 0.04440 0.04923 0.04937 Eigenvalues --- 0.04962 0.05164 0.05708 0.05935 0.06160 Eigenvalues --- 0.06699 0.06711 0.06757 0.09538 0.10175 Eigenvalues --- 0.10207 0.10508 0.12578 0.24972 0.25113 Eigenvalues --- 0.25273 0.26418 0.27266 0.27782 0.28273 Eigenvalues --- 0.28458 0.31912 0.32483 0.32734 0.33253 Eigenvalues --- 0.36482 0.36485 Eigenvectors required to have negative eigenvalues: R4 R20 R25 R6 R22 1 -0.31290 0.31289 0.23686 -0.23684 0.23636 R14 R24 R7 R21 R15 1 -0.23634 0.16376 -0.16372 0.16073 -0.16068 RFO step: Lambda0=2.394820453D-13 Lambda=-1.33122654D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.00870214 RMS(Int)= 0.00010002 Iteration 2 RMS(Cart)= 0.00007047 RMS(Int)= 0.00006646 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61770 0.00038 0.00000 0.00477 0.00469 2.62239 R2 2.03191 0.00036 0.00000 0.00084 0.00074 2.03264 R3 2.02964 0.00012 0.00000 0.00079 0.00072 2.03036 R4 3.95493 -0.00101 0.00000 -0.09874 -0.09879 3.85614 R5 5.13115 -0.00028 0.00000 -0.06020 -0.06018 5.07097 R6 4.76004 -0.00075 0.00000 -0.07605 -0.07603 4.68401 R7 4.62266 -0.00075 0.00000 -0.06898 -0.06896 4.55370 R8 2.03278 0.00020 0.00000 0.00043 0.00043 2.03321 R9 2.61755 0.00041 0.00000 0.00483 0.00474 2.62229 R10 5.13053 -0.00027 0.00000 -0.06003 -0.06002 5.07051 R11 5.30144 -0.00030 0.00000 -0.04040 -0.04033 5.26111 R12 5.13117 -0.00028 0.00000 -0.06021 -0.06019 5.07097 R13 5.30296 -0.00029 0.00000 -0.03996 -0.03990 5.26307 R14 4.76026 -0.00077 0.00000 -0.07636 -0.07633 4.68393 R15 4.62427 -0.00076 0.00000 -0.06880 -0.06877 4.55550 R16 5.30291 -0.00028 0.00000 -0.03991 -0.03984 5.26307 R17 2.02965 0.00009 0.00000 0.00079 0.00072 2.03037 R18 2.03193 0.00035 0.00000 0.00080 0.00070 2.03264 R19 5.13051 -0.00027 0.00000 -0.06003 -0.06002 5.07048 R20 3.95507 -0.00101 0.00000 -0.09874 -0.09879 3.85628 R21 4.62468 -0.00076 0.00000 -0.06888 -0.06885 4.55582 R22 4.76045 -0.00077 0.00000 -0.07636 -0.07633 4.68412 R23 5.30141 -0.00030 0.00000 -0.04045 -0.04038 5.26103 R24 4.62300 -0.00075 0.00000 -0.06906 -0.06903 4.55397 R25 4.76027 -0.00075 0.00000 -0.07605 -0.07603 4.68424 R26 2.61747 0.00043 0.00000 0.00487 0.00478 2.62226 R27 2.03194 0.00035 0.00000 0.00080 0.00070 2.03264 R28 2.02964 0.00009 0.00000 0.00079 0.00072 2.03036 R29 2.03279 0.00020 0.00000 0.00042 0.00042 2.03321 R30 2.61778 0.00036 0.00000 0.00473 0.00465 2.62242 R31 2.02964 0.00012 0.00000 0.00079 0.00072 2.03037 R32 2.03190 0.00036 0.00000 0.00084 0.00074 2.03264 A1 2.08097 -0.00007 0.00000 -0.00485 -0.00501 2.07596 A2 2.08259 -0.00003 0.00000 -0.00537 -0.00555 2.07705 A3 1.44705 0.00014 0.00000 0.00593 0.00592 1.45297 A4 2.18966 0.00034 0.00000 0.01814 0.01826 2.20792 A5 1.99443 -0.00001 0.00000 -0.00565 -0.00585 1.98858 A6 2.27607 0.00007 0.00000 0.01434 0.01440 2.29046 A7 1.52628 -0.00013 0.00000 0.00296 0.00292 1.52920 A8 1.49303 -0.00005 0.00000 0.00342 0.00338 1.49641 A9 1.42967 -0.00002 0.00000 0.00689 0.00684 1.43651 A10 2.11939 0.00015 0.00000 0.01807 0.01815 2.13755 A11 0.83428 0.00022 0.00000 0.01186 0.01195 0.84623 A12 0.84425 0.00016 0.00000 0.01133 0.01142 0.85567 A13 0.74353 0.00022 0.00000 0.01109 0.01118 0.75471 A14 2.06069 0.00005 0.00000 -0.00016 -0.00019 2.06050 A15 2.11916 -0.00020 0.00000 -0.00660 -0.00683 2.11233 A16 1.69456 -0.00014 0.00000 -0.00594 -0.00593 1.68863 A17 1.88267 -0.00013 0.00000 -0.00684 -0.00687 1.87580 A18 2.06047 0.00005 0.00000 -0.00019 -0.00021 2.06026 A19 1.90134 0.00007 0.00000 0.00228 0.00228 1.90362 A20 1.51134 0.00004 0.00000 -0.00128 -0.00127 1.51006 A21 1.90108 0.00008 0.00000 0.00229 0.00229 1.90338 A22 1.51120 0.00003 0.00000 -0.00124 -0.00123 1.50996 A23 1.69427 -0.00013 0.00000 -0.00586 -0.00585 1.68842 A24 1.88292 -0.00014 0.00000 -0.00690 -0.00693 1.87599 A25 0.92223 0.00015 0.00000 0.01163 0.01167 0.93390 A26 1.02547 0.00015 0.00000 0.01099 0.01101 1.03648 A27 1.02592 0.00013 0.00000 0.01085 0.01088 1.03680 A28 0.94832 0.00011 0.00000 0.00808 0.00808 0.95641 A29 2.08365 -0.00009 0.00000 -0.00585 -0.00600 2.07765 A30 2.08095 -0.00007 0.00000 -0.00473 -0.00490 2.07605 A31 1.44730 0.00013 0.00000 0.00586 0.00586 1.45316 A32 2.18991 0.00032 0.00000 0.01809 0.01821 2.20812 A33 1.99367 0.00004 0.00000 -0.00525 -0.00546 1.98821 A34 2.11833 0.00018 0.00000 0.01789 0.01797 2.13631 A35 1.42865 0.00001 0.00000 0.00686 0.00680 1.43545 A36 2.27619 0.00007 0.00000 0.01449 0.01454 2.29073 A37 1.49356 -0.00006 0.00000 0.00348 0.00344 1.49700 A38 1.52618 -0.00012 0.00000 0.00312 0.00307 1.52926 A39 0.84395 0.00017 0.00000 0.01140 0.01148 0.85544 A40 0.83437 0.00021 0.00000 0.01182 0.01191 0.84628 A41 0.74352 0.00022 0.00000 0.01101 0.01111 0.75463 A42 0.83437 0.00021 0.00000 0.01182 0.01192 0.84629 A43 0.84397 0.00017 0.00000 0.01140 0.01148 0.85545 A44 1.44731 0.00013 0.00000 0.00586 0.00585 1.45316 A45 2.27609 0.00008 0.00000 0.01450 0.01455 2.29064 A46 0.74357 0.00022 0.00000 0.01101 0.01110 0.75467 A47 2.19001 0.00032 0.00000 0.01808 0.01820 2.20821 A48 1.52617 -0.00012 0.00000 0.00312 0.00307 1.52924 A49 1.42845 0.00001 0.00000 0.00689 0.00684 1.43529 A50 1.49339 -0.00006 0.00000 0.00349 0.00344 1.49684 A51 2.11825 0.00018 0.00000 0.01792 0.01800 2.13625 A52 2.08096 -0.00007 0.00000 -0.00473 -0.00490 2.07606 A53 2.08368 -0.00009 0.00000 -0.00586 -0.00600 2.07767 A54 1.99369 0.00004 0.00000 -0.00525 -0.00546 1.98823 A55 0.92224 0.00015 0.00000 0.01163 0.01167 0.93391 A56 1.02592 0.00013 0.00000 0.01085 0.01088 1.03680 A57 1.90116 0.00008 0.00000 0.00229 0.00229 1.90345 A58 1.69455 -0.00014 0.00000 -0.00594 -0.00592 1.68862 A59 1.02549 0.00015 0.00000 0.01098 0.01100 1.03649 A60 0.94834 0.00011 0.00000 0.00808 0.00808 0.95642 A61 1.51127 0.00003 0.00000 -0.00125 -0.00124 1.51003 A62 1.88274 -0.00013 0.00000 -0.00684 -0.00688 1.87586 A63 1.69430 -0.00013 0.00000 -0.00587 -0.00586 1.68844 A64 1.90121 0.00008 0.00000 0.00229 0.00229 1.90350 A65 1.88288 -0.00014 0.00000 -0.00689 -0.00693 1.87595 A66 1.51120 0.00004 0.00000 -0.00127 -0.00126 1.50994 A67 2.06050 0.00005 0.00000 -0.00019 -0.00021 2.06029 A68 2.11916 -0.00020 0.00000 -0.00660 -0.00683 2.11233 A69 2.06065 0.00006 0.00000 -0.00015 -0.00018 2.06047 A70 0.84423 0.00016 0.00000 0.01133 0.01142 0.85565 A71 0.83427 0.00021 0.00000 0.01185 0.01194 0.84621 A72 1.44703 0.00014 0.00000 0.00594 0.00593 1.45296 A73 2.27614 0.00007 0.00000 0.01434 0.01439 2.29053 A74 0.74348 0.00022 0.00000 0.01110 0.01119 0.75467 A75 2.11953 0.00015 0.00000 0.01803 0.01812 2.13765 A76 1.49316 -0.00005 0.00000 0.00342 0.00338 1.49654 A77 2.18954 0.00034 0.00000 0.01815 0.01827 2.20781 A78 1.42991 -0.00003 0.00000 0.00684 0.00680 1.43671 A79 1.52627 -0.00013 0.00000 0.00296 0.00292 1.52920 A80 2.08254 -0.00003 0.00000 -0.00536 -0.00553 2.07702 A81 2.08096 -0.00007 0.00000 -0.00485 -0.00501 2.07595 A82 1.99444 -0.00001 0.00000 -0.00566 -0.00586 1.98858 D1 0.29435 0.00013 0.00000 0.02052 0.02050 0.31485 D2 3.11951 -0.00020 0.00000 -0.00437 -0.00433 3.11518 D3 2.31708 0.00016 0.00000 0.01933 0.01932 2.33641 D4 1.96631 0.00012 0.00000 0.01508 0.01506 1.98137 D5 2.88995 -0.00008 0.00000 -0.01299 -0.01295 2.87700 D6 -0.56807 -0.00041 0.00000 -0.03788 -0.03778 -0.60585 D7 -1.37049 -0.00006 0.00000 -0.01418 -0.01414 -1.38463 D8 -1.72127 -0.00009 0.00000 -0.01843 -0.01839 -1.73966 D9 -2.02279 -0.00002 0.00000 0.00119 0.00119 -2.02160 D10 0.80238 -0.00035 0.00000 -0.02370 -0.02364 0.77873 D11 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D12 -0.35083 -0.00004 0.00000 -0.00424 -0.00425 -0.35508 D13 -1.61905 0.00011 0.00000 0.00535 0.00535 -1.61369 D14 1.20612 -0.00022 0.00000 -0.01954 -0.01948 1.18664 D15 0.40369 0.00013 0.00000 0.00416 0.00417 0.40786 D16 0.05292 0.00010 0.00000 -0.00008 -0.00009 0.05283 D17 -0.40368 0.00005 0.00000 0.00604 0.00611 -0.39757 D18 -0.86028 0.00004 0.00000 0.00473 0.00479 -0.85550 D19 -2.14576 -0.00002 0.00000 0.00222 0.00225 -2.14351 D20 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D21 -2.54536 -0.00001 0.00000 0.00145 0.00147 -2.54389 D22 -3.00196 -0.00003 0.00000 0.00013 0.00015 -3.00181 D23 1.99575 -0.00009 0.00000 -0.00237 -0.00238 1.99337 D24 -2.14158 -0.00006 0.00000 -0.00460 -0.00464 -2.14623 D25 -3.09861 -0.00001 0.00000 -0.00064 -0.00066 -3.09927 D26 2.72797 -0.00002 0.00000 -0.00195 -0.00199 2.72599 D27 1.44250 -0.00008 0.00000 -0.00445 -0.00452 1.43798 D28 -2.69483 -0.00006 0.00000 -0.00669 -0.00678 -2.70161 D29 -2.07874 0.00011 0.00000 0.00364 0.00367 -2.07507 D30 -2.53535 0.00010 0.00000 0.00233 0.00235 -2.53300 D31 2.46236 0.00004 0.00000 -0.00017 -0.00018 2.46218 D32 -1.67497 0.00006 0.00000 -0.00240 -0.00244 -1.67741 D33 0.56733 0.00041 0.00000 0.03758 0.03747 0.60480 D34 -3.11991 0.00020 0.00000 0.00422 0.00417 -3.11574 D35 -0.80247 0.00035 0.00000 0.02372 0.02367 -0.77880 D36 -1.20648 0.00023 0.00000 0.01970 0.01963 -1.18684 D37 -2.89066 0.00008 0.00000 0.01270 0.01265 -2.87800 D38 -0.29471 -0.00013 0.00000 -0.02066 -0.02065 -0.31536 D39 2.02273 0.00003 0.00000 -0.00116 -0.00115 2.02157 D40 1.61873 -0.00009 0.00000 -0.00519 -0.00519 1.61354 D41 1.36976 0.00005 0.00000 0.01386 0.01381 1.38357 D42 -2.31748 -0.00015 0.00000 -0.01950 -0.01949 -2.33697 D43 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D44 -0.40405 -0.00012 0.00000 -0.00402 -0.00403 -0.40808 D45 1.72035 0.00010 0.00000 0.01822 0.01818 1.73852 D46 -1.96689 -0.00011 0.00000 -0.01514 -0.01513 -1.98202 D47 0.35055 0.00004 0.00000 0.00436 0.00437 0.35492 D48 -0.05346 -0.00008 0.00000 0.00033 0.00033 -0.05312 D49 1.44268 -0.00009 0.00000 -0.00455 -0.00462 1.43806 D50 2.46270 0.00003 0.00000 -0.00041 -0.00041 2.46228 D51 -2.14550 -0.00002 0.00000 0.00222 0.00225 -2.14325 D52 1.99577 -0.00008 0.00000 -0.00253 -0.00255 1.99323 D53 -2.69492 -0.00007 0.00000 -0.00678 -0.00688 -2.70180 D54 -1.67491 0.00006 0.00000 -0.00264 -0.00267 -1.67758 D55 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00008 D56 -2.14183 -0.00006 0.00000 -0.00476 -0.00480 -2.14663 D57 -3.09872 -0.00001 0.00000 -0.00072 -0.00075 -3.09947 D58 -2.07870 0.00011 0.00000 0.00342 0.00346 -2.07524 D59 -0.40371 0.00006 0.00000 0.00605 0.00612 -0.39759 D60 -2.54562 0.00000 0.00000 0.00130 0.00132 -2.54430 D61 2.72777 -0.00002 0.00000 -0.00194 -0.00197 2.72580 D62 -2.53540 0.00010 0.00000 0.00221 0.00223 -2.53317 D63 -0.86041 0.00005 0.00000 0.00484 0.00490 -0.85551 D64 -3.00232 -0.00001 0.00000 0.00008 0.00010 -3.00222 D65 -0.92373 0.00025 0.00000 0.01302 0.01314 -0.91059 D66 1.67496 -0.00006 0.00000 0.00240 0.00244 1.67740 D67 2.69477 0.00006 0.00000 0.00669 0.00679 2.70155 D68 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D69 2.14178 0.00006 0.00000 0.00460 0.00464 2.14642 D70 -2.46235 -0.00004 0.00000 0.00017 0.00018 -2.46217 D71 -1.44254 0.00008 0.00000 0.00446 0.00452 -1.43802 D72 2.14597 0.00002 0.00000 -0.00224 -0.00227 2.14370 D73 -1.99553 0.00009 0.00000 0.00237 0.00238 -1.99315 D74 2.07854 -0.00011 0.00000 -0.00363 -0.00365 2.07489 D75 3.09834 0.00002 0.00000 0.00067 0.00069 3.09904 D76 0.40368 -0.00005 0.00000 -0.00603 -0.00610 0.39757 D77 2.54535 0.00002 0.00000 -0.00142 -0.00145 2.54390 D78 2.53514 -0.00010 0.00000 -0.00232 -0.00234 2.53281 D79 -2.72824 0.00003 0.00000 0.00198 0.00201 -2.72623 D80 0.86028 -0.00004 0.00000 -0.00472 -0.00478 0.85549 D81 3.00196 0.00003 0.00000 -0.00011 -0.00013 3.00182 D82 -2.01978 -0.00013 0.00000 -0.00335 -0.00338 -2.02316 D83 0.40369 -0.00005 0.00000 -0.00604 -0.00611 0.39758 D84 0.86038 -0.00004 0.00000 -0.00483 -0.00489 0.85549 D85 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00008 D86 2.14567 0.00002 0.00000 -0.00224 -0.00227 2.14340 D87 2.54563 0.00000 0.00000 -0.00128 -0.00131 2.54433 D88 3.00232 0.00001 0.00000 -0.00007 -0.00008 3.00224 D89 2.14202 0.00006 0.00000 0.00476 0.00480 2.14682 D90 -1.99557 0.00008 0.00000 0.00253 0.00254 -1.99303 D91 2.07849 -0.00011 0.00000 -0.00340 -0.00343 2.07506 D92 2.53518 -0.00010 0.00000 -0.00219 -0.00221 2.53297 D93 1.67488 -0.00006 0.00000 0.00264 0.00267 1.67755 D94 -2.46271 -0.00003 0.00000 0.00041 0.00041 -2.46230 D95 3.09845 0.00001 0.00000 0.00075 0.00078 3.09923 D96 -2.72804 0.00002 0.00000 0.00196 0.00200 -2.72604 D97 2.69485 0.00007 0.00000 0.00679 0.00688 2.70173 D98 -1.44275 0.00009 0.00000 0.00456 0.00462 -1.43813 D99 -2.01996 -0.00012 0.00000 -0.00333 -0.00336 -2.02332 D100 -0.92356 0.00025 0.00000 0.01300 0.01311 -0.91044 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -0.35067 -0.00004 0.00000 -0.00435 -0.00436 -0.35503 D103 -2.02269 -0.00003 0.00000 0.00115 0.00115 -2.02154 D104 0.80249 -0.00035 0.00000 -0.02373 -0.02367 0.77882 D105 0.40377 0.00012 0.00000 0.00404 0.00405 0.40783 D106 0.05314 0.00008 0.00000 -0.00031 -0.00031 0.05283 D107 -1.61887 0.00009 0.00000 0.00519 0.00520 -1.61367 D108 1.20631 -0.00023 0.00000 -0.01969 -0.01962 1.18668 D109 2.31728 0.00015 0.00000 0.01951 0.01950 2.33678 D110 1.96665 0.00011 0.00000 0.01515 0.01514 1.98179 D111 0.29464 0.00013 0.00000 0.02066 0.02065 0.31529 D112 3.11982 -0.00020 0.00000 -0.00422 -0.00417 3.11564 D113 -1.36985 -0.00005 0.00000 -0.01388 -0.01383 -1.38368 D114 -1.72048 -0.00010 0.00000 -0.01823 -0.01819 -1.73867 D115 2.89069 -0.00008 0.00000 -0.01273 -0.01268 2.87801 D116 -0.56732 -0.00041 0.00000 -0.03761 -0.03750 -0.60482 D117 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D118 -0.40398 -0.00013 0.00000 -0.00414 -0.00415 -0.40813 D119 1.37042 0.00006 0.00000 0.01417 0.01412 1.38454 D120 -2.31725 -0.00016 0.00000 -0.01933 -0.01932 -2.33657 D121 0.35068 0.00004 0.00000 0.00425 0.00427 0.35495 D122 -0.05325 -0.00009 0.00000 0.00011 0.00011 -0.05314 D123 1.72115 0.00009 0.00000 0.01842 0.01838 1.73953 D124 -1.96652 -0.00012 0.00000 -0.01508 -0.01506 -1.98158 D125 -0.80240 0.00035 0.00000 0.02370 0.02365 -0.77875 D126 -1.20633 0.00022 0.00000 0.01956 0.01949 -1.18684 D127 0.56807 0.00041 0.00000 0.03786 0.03776 0.60583 D128 -3.11960 0.00020 0.00000 0.00437 0.00432 -3.11528 D129 2.02276 0.00002 0.00000 -0.00119 -0.00118 2.02157 D130 1.61882 -0.00011 0.00000 -0.00533 -0.00534 1.61349 D131 -2.88996 0.00008 0.00000 0.01297 0.01293 -2.87703 D132 -0.29445 -0.00013 0.00000 -0.02052 -0.02051 -0.31495 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.048281 0.001800 NO RMS Displacement 0.008702 0.001200 NO Predicted change in Energy=-7.033197D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991761 1.208080 -0.239711 2 6 0 1.403414 0.000091 0.305302 3 1 0 1.311181 2.124334 0.224429 4 1 0 0.858956 1.281429 -1.303365 5 1 0 1.769392 -0.000083 1.317075 6 6 0 0.991724 -1.207803 -0.239762 7 1 0 0.857797 -1.281428 -1.303261 8 1 0 1.311477 -2.124156 0.223946 9 6 0 -0.991717 1.207809 0.239654 10 6 0 -1.403409 -0.000110 -0.305307 11 1 0 -1.311374 2.124128 -0.224190 12 1 0 -0.857815 1.281551 1.303144 13 1 0 -1.769357 -0.000058 -1.317091 14 6 0 -0.991773 -1.208073 0.239826 15 1 0 -0.858978 -1.281293 1.303494 16 1 0 -1.311270 -2.124361 -0.224191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387709 0.000000 3 H 1.075628 2.127783 0.000000 4 H 1.074419 2.127457 1.802540 0.000000 5 H 2.118479 1.075929 2.432484 3.055793 0.000000 6 C 2.415883 1.387656 3.379447 2.710194 2.118277 7 H 2.710487 2.127784 3.760135 2.562857 3.055980 8 H 3.379496 2.127791 4.248490 3.759716 2.432345 9 C 2.040582 2.683197 2.478626 2.410667 3.200556 10 C 2.683443 2.872473 3.487532 2.785095 3.563536 11 H 2.478673 3.487402 2.660649 2.566144 4.047084 12 H 2.409716 2.784060 2.564850 3.121088 2.923183 13 H 3.200643 3.563515 4.047103 2.924111 4.411527 14 C 3.162619 2.683444 4.050774 3.464716 3.200584 15 H 3.464635 2.785094 4.179984 4.039128 2.924041 16 H 4.050847 3.487574 5.012975 4.180180 4.047041 6 7 8 9 10 6 C 0.000000 7 H 1.074424 0.000000 8 H 1.075625 1.802326 0.000000 9 C 3.162128 3.463753 4.050547 0.000000 10 C 2.683184 2.784015 3.487446 1.387639 0.000000 11 H 4.050465 4.179415 5.012792 1.075627 2.127778 12 H 3.463847 4.038011 4.179633 1.074420 2.127778 13 H 3.200445 2.923018 4.046989 2.118283 1.075930 14 C 2.040653 2.409856 2.478794 2.415882 1.387727 15 H 2.410837 3.121296 2.566459 2.710167 2.127457 16 H 2.478730 2.565108 2.660757 3.379441 2.127795 11 12 13 14 15 11 H 0.000000 12 H 1.802332 0.000000 13 H 2.432354 3.055987 0.000000 14 C 3.379500 2.710501 2.118472 0.000000 15 H 3.759704 2.562844 3.055784 1.074423 0.000000 16 H 4.248489 3.760134 2.432475 1.075627 1.802540 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 -0.990448 1.205949 0.255358 2 6 0 -1.408066 -0.002951 -0.283059 3 1 0 -1.319147 2.121491 -0.203681 4 1 0 -0.840988 1.279634 1.316777 5 1 0 -1.790005 -0.003960 -1.288914 6 6 0 -0.985198 -1.209928 0.255438 7 1 0 -0.834302 -1.283215 1.316686 8 1 0 -1.310270 -2.126990 -0.203142 9 6 0 0.985194 1.209933 -0.255330 10 6 0 1.408061 0.002930 0.283064 11 1 0 1.310173 2.126961 0.203387 12 1 0 0.834323 1.283337 -1.316569 13 1 0 1.789971 0.003818 1.288931 14 6 0 0.990458 -1.205943 -0.255473 15 1 0 0.841009 -1.279499 -1.316906 16 1 0 1.319233 -2.121518 0.203442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5781052 4.0034523 2.4587621 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3582909053 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619203982 A.U. after 10 cycles Convg = 0.5843D-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 -0.001282713 -0.000392144 0.000209254 2 6 0.001871363 0.000008534 0.000491967 3 1 -0.000585096 0.000278175 0.000177221 4 1 -0.000351902 -0.000047883 0.000263648 5 1 0.000190000 0.000011343 -0.000023666 6 6 -0.001349110 0.000272890 0.000201441 7 1 -0.000275845 0.000108557 0.000256490 8 1 -0.000589095 -0.000272460 0.000209089 9 6 0.001353649 -0.000257918 -0.000194054 10 6 -0.001871195 -0.000038898 -0.000492482 11 1 0.000584826 0.000271448 -0.000205206 12 1 0.000268709 -0.000109145 -0.000252473 13 1 -0.000190552 -0.000007435 0.000024296 14 6 0.001277517 0.000408332 -0.000217938 15 1 0.000360419 0.000046082 -0.000267494 16 1 0.000589023 -0.000279476 -0.000180091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001871363 RMS 0.000606498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000368185 RMS 0.000122384 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 0.00670 0.01746 0.01888 0.02041 Eigenvalues --- 0.02406 0.03251 0.03720 0.03734 0.04005 Eigenvalues --- 0.04165 0.04190 0.04434 0.04886 0.04947 Eigenvalues --- 0.04975 0.05182 0.05761 0.05968 0.06130 Eigenvalues --- 0.06777 0.06786 0.06797 0.09591 0.10197 Eigenvalues --- 0.10303 0.10553 0.12732 0.24797 0.24939 Eigenvalues --- 0.25073 0.26264 0.27028 0.27571 0.28035 Eigenvalues --- 0.28279 0.31760 0.32360 0.32537 0.33114 Eigenvalues --- 0.36482 0.36485 Eigenvectors required to have negative eigenvalues: R4 R20 R6 R25 R14 1 -0.31364 0.31356 -0.23651 0.23648 -0.23600 R22 R7 R24 R21 R15 1 0.23597 -0.16369 0.16368 0.16067 -0.16067 RFO step: Lambda0=5.464014310D-11 Lambda=-1.61831179D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393438 RMS(Int)= 0.00002305 Iteration 2 RMS(Cart)= 0.00001428 RMS(Int)= 0.00001593 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62239 0.00017 0.00000 0.00272 0.00272 2.62511 R2 2.03264 0.00023 0.00000 0.00042 0.00039 2.03303 R3 2.03036 -0.00001 0.00000 0.00001 -0.00001 2.03035 R4 3.85614 -0.00027 0.00000 -0.04081 -0.04083 3.81531 R5 5.07097 0.00016 0.00000 -0.02108 -0.02108 5.04989 R6 4.68401 -0.00029 0.00000 -0.03394 -0.03394 4.65008 R7 4.55370 -0.00035 0.00000 -0.03192 -0.03192 4.52179 R8 2.03321 0.00004 0.00000 0.00011 0.00011 2.03333 R9 2.62229 0.00019 0.00000 0.00278 0.00278 2.62507 R10 5.07051 0.00017 0.00000 -0.02084 -0.02084 5.04967 R11 5.26111 -0.00004 0.00000 -0.01684 -0.01682 5.24429 R12 5.07097 0.00016 0.00000 -0.02111 -0.02111 5.04987 R13 5.26307 -0.00005 0.00000 -0.01718 -0.01716 5.24590 R14 4.68393 -0.00031 0.00000 -0.03417 -0.03416 4.64976 R15 4.55550 -0.00037 0.00000 -0.03231 -0.03231 4.52319 R16 5.26307 -0.00004 0.00000 -0.01711 -0.01709 5.24598 R17 2.03037 -0.00003 0.00000 0.00001 0.00000 2.03036 R18 2.03264 0.00022 0.00000 0.00040 0.00037 2.03301 R19 5.07048 0.00017 0.00000 -0.02086 -0.02086 5.04963 R20 3.85628 -0.00027 0.00000 -0.04086 -0.04088 3.81540 R21 4.55582 -0.00037 0.00000 -0.03243 -0.03243 4.52339 R22 4.68412 -0.00031 0.00000 -0.03422 -0.03421 4.64991 R23 5.26103 -0.00005 0.00000 -0.01691 -0.01689 5.24414 R24 4.55397 -0.00035 0.00000 -0.03203 -0.03203 4.52194 R25 4.68424 -0.00029 0.00000 -0.03399 -0.03399 4.65025 R26 2.62226 0.00020 0.00000 0.00281 0.00280 2.62506 R27 2.03264 0.00022 0.00000 0.00040 0.00037 2.03301 R28 2.03036 -0.00003 0.00000 0.00002 0.00000 2.03036 R29 2.03321 0.00004 0.00000 0.00011 0.00011 2.03333 R30 2.62242 0.00016 0.00000 0.00270 0.00270 2.62512 R31 2.03037 -0.00001 0.00000 0.00001 -0.00001 2.03036 R32 2.03264 0.00023 0.00000 0.00042 0.00039 2.03303 A1 2.07596 -0.00007 0.00000 -0.00135 -0.00137 2.07458 A2 2.07705 0.00008 0.00000 -0.00228 -0.00230 2.07475 A3 1.45297 0.00020 0.00000 0.00449 0.00450 1.45747 A4 2.20792 0.00024 0.00000 0.00979 0.00982 2.21774 A5 1.98858 0.00001 0.00000 -0.00227 -0.00229 1.98629 A6 2.29046 -0.00011 0.00000 0.00390 0.00390 2.29437 A7 1.52920 -0.00017 0.00000 -0.00141 -0.00142 1.52778 A8 1.49641 -0.00011 0.00000 0.00022 0.00021 1.49662 A9 1.43651 -0.00012 0.00000 0.00103 0.00102 1.43753 A10 2.13755 -0.00004 0.00000 0.00581 0.00583 2.14338 A11 0.84623 0.00007 0.00000 0.00516 0.00517 0.85140 A12 0.85567 0.00005 0.00000 0.00463 0.00464 0.86031 A13 0.75471 0.00010 0.00000 0.00524 0.00526 0.75998 A14 2.06050 0.00009 0.00000 0.00031 0.00031 2.06081 A15 2.11233 -0.00025 0.00000 -0.00459 -0.00465 2.10767 A16 1.68863 -0.00020 0.00000 -0.00450 -0.00450 1.68413 A17 1.87580 -0.00016 0.00000 -0.00477 -0.00478 1.87101 A18 2.06026 0.00009 0.00000 0.00042 0.00041 2.06067 A19 1.90362 0.00008 0.00000 0.00176 0.00176 1.90538 A20 1.51006 0.00009 0.00000 0.00042 0.00043 1.51049 A21 1.90338 0.00009 0.00000 0.00185 0.00185 1.90523 A22 1.50996 0.00009 0.00000 0.00048 0.00048 1.51044 A23 1.68842 -0.00019 0.00000 -0.00440 -0.00440 1.68402 A24 1.87599 -0.00018 0.00000 -0.00486 -0.00487 1.87112 A25 0.93390 -0.00004 0.00000 0.00392 0.00392 0.93782 A26 1.03648 -0.00001 0.00000 0.00390 0.00390 1.04037 A27 1.03680 -0.00003 0.00000 0.00373 0.00373 1.04053 A28 0.95641 0.00000 0.00000 0.00284 0.00284 0.95925 A29 2.07765 0.00003 0.00000 -0.00272 -0.00274 2.07491 A30 2.07605 -0.00006 0.00000 -0.00130 -0.00133 2.07473 A31 1.45316 0.00019 0.00000 0.00440 0.00441 1.45757 A32 2.20812 0.00023 0.00000 0.00970 0.00973 2.21785 A33 1.98821 0.00005 0.00000 -0.00197 -0.00199 1.98622 A34 2.13631 -0.00001 0.00000 0.00606 0.00608 2.14239 A35 1.43545 -0.00008 0.00000 0.00132 0.00131 1.43676 A36 2.29073 -0.00011 0.00000 0.00397 0.00397 2.29471 A37 1.49700 -0.00013 0.00000 0.00016 0.00015 1.49715 A38 1.52926 -0.00017 0.00000 -0.00131 -0.00132 1.52794 A39 0.85544 0.00006 0.00000 0.00473 0.00475 0.86018 A40 0.84628 0.00006 0.00000 0.00513 0.00514 0.85142 A41 0.75463 0.00010 0.00000 0.00523 0.00525 0.75988 A42 0.84629 0.00006 0.00000 0.00512 0.00514 0.85142 A43 0.85545 0.00006 0.00000 0.00473 0.00474 0.86020 A44 1.45316 0.00019 0.00000 0.00439 0.00440 1.45755 A45 2.29064 -0.00011 0.00000 0.00399 0.00399 2.29463 A46 0.75467 0.00010 0.00000 0.00522 0.00524 0.75991 A47 2.20821 0.00023 0.00000 0.00968 0.00971 2.21792 A48 1.52924 -0.00017 0.00000 -0.00130 -0.00131 1.52793 A49 1.43529 -0.00008 0.00000 0.00136 0.00135 1.43664 A50 1.49684 -0.00012 0.00000 0.00018 0.00017 1.49701 A51 2.13625 -0.00001 0.00000 0.00609 0.00611 2.14235 A52 2.07606 -0.00006 0.00000 -0.00130 -0.00133 2.07472 A53 2.07767 0.00003 0.00000 -0.00273 -0.00274 2.07493 A54 1.98823 0.00005 0.00000 -0.00197 -0.00200 1.98623 A55 0.93391 -0.00004 0.00000 0.00392 0.00391 0.93782 A56 1.03680 -0.00003 0.00000 0.00373 0.00373 1.04053 A57 1.90345 0.00008 0.00000 0.00183 0.00183 1.90528 A58 1.68862 -0.00020 0.00000 -0.00450 -0.00450 1.68412 A59 1.03649 -0.00001 0.00000 0.00389 0.00389 1.04038 A60 0.95642 0.00000 0.00000 0.00284 0.00284 0.95926 A61 1.51003 0.00009 0.00000 0.00047 0.00047 1.51050 A62 1.87586 -0.00016 0.00000 -0.00479 -0.00480 1.87106 A63 1.68844 -0.00019 0.00000 -0.00439 -0.00440 1.68404 A64 1.90350 0.00008 0.00000 0.00178 0.00178 1.90529 A65 1.87595 -0.00018 0.00000 -0.00484 -0.00485 1.87109 A66 1.50994 0.00009 0.00000 0.00044 0.00044 1.51039 A67 2.06029 0.00009 0.00000 0.00040 0.00040 2.06069 A68 2.11233 -0.00025 0.00000 -0.00459 -0.00465 2.10767 A69 2.06047 0.00009 0.00000 0.00033 0.00032 2.06079 A70 0.85565 0.00005 0.00000 0.00463 0.00465 0.86030 A71 0.84621 0.00007 0.00000 0.00516 0.00518 0.85139 A72 1.45296 0.00020 0.00000 0.00450 0.00451 1.45747 A73 2.29053 -0.00011 0.00000 0.00389 0.00390 2.29443 A74 0.75467 0.00010 0.00000 0.00525 0.00528 0.75994 A75 2.13765 -0.00004 0.00000 0.00578 0.00580 2.14345 A76 1.49654 -0.00011 0.00000 0.00021 0.00020 1.49674 A77 2.20781 0.00024 0.00000 0.00981 0.00984 2.21765 A78 1.43671 -0.00012 0.00000 0.00098 0.00097 1.43768 A79 1.52920 -0.00017 0.00000 -0.00142 -0.00143 1.52777 A80 2.07702 0.00008 0.00000 -0.00226 -0.00229 2.07473 A81 2.07595 -0.00007 0.00000 -0.00134 -0.00137 2.07459 A82 1.98858 0.00001 0.00000 -0.00228 -0.00229 1.98628 D1 0.31485 -0.00003 0.00000 0.00772 0.00772 0.32257 D2 3.11518 -0.00024 0.00000 -0.00489 -0.00486 3.11033 D3 2.33641 -0.00003 0.00000 0.00713 0.00714 2.34354 D4 1.98137 0.00001 0.00000 0.00570 0.00570 1.98707 D5 2.87700 0.00001 0.00000 -0.00397 -0.00397 2.87304 D6 -0.60585 -0.00020 0.00000 -0.01657 -0.01654 -0.62239 D7 -1.38463 0.00001 0.00000 -0.00455 -0.00455 -1.38918 D8 -1.73966 0.00005 0.00000 -0.00599 -0.00599 -1.74565 D9 -2.02160 -0.00001 0.00000 0.00059 0.00059 -2.02101 D10 0.77873 -0.00021 0.00000 -0.01201 -0.01198 0.76675 D11 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D12 -0.35508 0.00003 0.00000 -0.00143 -0.00143 -0.35651 D13 -1.61369 0.00009 0.00000 0.00271 0.00271 -1.61098 D14 1.18664 -0.00012 0.00000 -0.00989 -0.00986 1.17678 D15 0.40786 0.00010 0.00000 0.00213 0.00213 0.40999 D16 0.05283 0.00013 0.00000 0.00069 0.00069 0.05352 D17 -0.39757 0.00000 0.00000 0.00300 0.00302 -0.39456 D18 -0.85550 0.00000 0.00000 0.00238 0.00240 -0.85310 D19 -2.14351 -0.00004 0.00000 0.00115 0.00116 -2.14235 D20 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D21 -2.54389 -0.00005 0.00000 -0.00114 -0.00114 -2.54502 D22 -3.00181 -0.00005 0.00000 -0.00176 -0.00176 -3.00357 D23 1.99337 -0.00009 0.00000 -0.00299 -0.00300 1.99037 D24 -2.14623 -0.00005 0.00000 -0.00415 -0.00417 -2.15039 D25 -3.09927 -0.00001 0.00000 -0.00025 -0.00027 -3.09954 D26 2.72599 -0.00001 0.00000 -0.00087 -0.00089 2.72510 D27 1.43798 -0.00004 0.00000 -0.00210 -0.00212 1.43586 D28 -2.70161 -0.00001 0.00000 -0.00326 -0.00330 -2.70491 D29 -2.07507 0.00008 0.00000 0.00237 0.00237 -2.07270 D30 -2.53300 0.00008 0.00000 0.00175 0.00175 -2.53125 D31 2.46218 0.00005 0.00000 0.00052 0.00051 2.46269 D32 -1.67741 0.00008 0.00000 -0.00064 -0.00066 -1.67807 D33 0.60480 0.00020 0.00000 0.01665 0.01662 0.62142 D34 -3.11574 0.00024 0.00000 0.00488 0.00484 -3.11090 D35 -0.77880 0.00021 0.00000 0.01205 0.01202 -0.76679 D36 -1.18684 0.00013 0.00000 0.01001 0.00998 -1.17686 D37 -2.87800 0.00000 0.00000 0.00403 0.00402 -2.87398 D38 -0.31536 0.00004 0.00000 -0.00775 -0.00775 -0.32311 D39 2.02157 0.00001 0.00000 -0.00057 -0.00058 2.02100 D40 1.61354 -0.00008 0.00000 -0.00261 -0.00261 1.61093 D41 1.38357 -0.00001 0.00000 0.00461 0.00461 1.38817 D42 -2.33697 0.00003 0.00000 -0.00717 -0.00717 -2.34414 D43 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D44 -0.40808 -0.00009 0.00000 -0.00203 -0.00203 -0.41011 D45 1.73852 -0.00004 0.00000 0.00612 0.00612 1.74464 D46 -1.98202 0.00000 0.00000 -0.00566 -0.00566 -1.98767 D47 0.35492 -0.00003 0.00000 0.00152 0.00152 0.35643 D48 -0.05312 -0.00012 0.00000 -0.00052 -0.00052 -0.05364 D49 1.43806 -0.00005 0.00000 -0.00225 -0.00227 1.43579 D50 2.46228 0.00003 0.00000 0.00030 0.00030 2.46259 D51 -2.14325 -0.00004 0.00000 0.00102 0.00104 -2.14221 D52 1.99323 -0.00009 0.00000 -0.00312 -0.00312 1.99011 D53 -2.70180 -0.00001 0.00000 -0.00328 -0.00332 -2.70512 D54 -1.67758 0.00008 0.00000 -0.00073 -0.00075 -1.67832 D55 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00006 D56 -2.14663 -0.00005 0.00000 -0.00415 -0.00417 -2.15080 D57 -3.09947 -0.00001 0.00000 -0.00027 -0.00028 -3.09975 D58 -2.07524 0.00008 0.00000 0.00228 0.00229 -2.07296 D59 -0.39759 0.00000 0.00000 0.00301 0.00302 -0.39457 D60 -2.54430 -0.00004 0.00000 -0.00114 -0.00113 -2.54543 D61 2.72580 0.00000 0.00000 -0.00083 -0.00085 2.72495 D62 -2.53317 0.00008 0.00000 0.00172 0.00172 -2.53144 D63 -0.85551 0.00001 0.00000 0.00245 0.00246 -0.85305 D64 -3.00222 -0.00004 0.00000 -0.00170 -0.00170 -3.00392 D65 -0.91059 0.00013 0.00000 0.00595 0.00597 -0.90462 D66 1.67740 -0.00008 0.00000 0.00063 0.00065 1.67805 D67 2.70155 0.00001 0.00000 0.00327 0.00330 2.70485 D68 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D69 2.14642 0.00005 0.00000 0.00414 0.00416 2.15058 D70 -2.46217 -0.00005 0.00000 -0.00054 -0.00053 -2.46270 D71 -1.43802 0.00004 0.00000 0.00210 0.00212 -1.43590 D72 2.14370 0.00004 0.00000 -0.00118 -0.00119 2.14251 D73 -1.99315 0.00009 0.00000 0.00297 0.00298 -1.99017 D74 2.07489 -0.00008 0.00000 -0.00235 -0.00235 2.07253 D75 3.09904 0.00001 0.00000 0.00028 0.00030 3.09934 D76 0.39757 0.00000 0.00000 -0.00299 -0.00301 0.39456 D77 2.54390 0.00005 0.00000 0.00116 0.00116 2.54506 D78 2.53281 -0.00008 0.00000 -0.00173 -0.00174 2.53107 D79 -2.72623 0.00001 0.00000 0.00090 0.00092 -2.72531 D80 0.85549 0.00000 0.00000 -0.00238 -0.00240 0.85310 D81 3.00182 0.00005 0.00000 0.00177 0.00177 3.00360 D82 -2.02316 -0.00011 0.00000 -0.00267 -0.00267 -2.02583 D83 0.39758 0.00000 0.00000 -0.00300 -0.00302 0.39456 D84 0.85549 -0.00001 0.00000 -0.00244 -0.00246 0.85303 D85 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00006 D86 2.14340 0.00004 0.00000 -0.00105 -0.00107 2.14234 D87 2.54433 0.00004 0.00000 0.00115 0.00115 2.54548 D88 3.00224 0.00004 0.00000 0.00171 0.00171 3.00395 D89 2.14682 0.00005 0.00000 0.00414 0.00416 2.15098 D90 -1.99303 0.00009 0.00000 0.00310 0.00310 -1.98993 D91 2.07506 -0.00008 0.00000 -0.00226 -0.00227 2.07279 D92 2.53297 -0.00008 0.00000 -0.00170 -0.00171 2.53126 D93 1.67755 -0.00007 0.00000 0.00073 0.00074 1.67829 D94 -2.46230 -0.00004 0.00000 -0.00032 -0.00032 -2.46262 D95 3.09923 0.00001 0.00000 0.00030 0.00031 3.09954 D96 -2.72604 0.00000 0.00000 0.00086 0.00087 -2.72517 D97 2.70173 0.00001 0.00000 0.00329 0.00332 2.70505 D98 -1.43813 0.00005 0.00000 0.00225 0.00227 -1.43586 D99 -2.02332 -0.00011 0.00000 -0.00266 -0.00266 -2.02598 D100 -0.91044 0.00013 0.00000 0.00594 0.00595 -0.90450 D101 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D102 -0.35503 0.00003 0.00000 -0.00150 -0.00151 -0.35654 D103 -2.02154 -0.00001 0.00000 0.00056 0.00057 -2.02097 D104 0.77882 -0.00021 0.00000 -0.01205 -0.01202 0.76680 D105 0.40783 0.00009 0.00000 0.00206 0.00205 0.40988 D106 0.05283 0.00012 0.00000 0.00055 0.00054 0.05338 D107 -1.61367 0.00008 0.00000 0.00261 0.00262 -1.61106 D108 1.18668 -0.00013 0.00000 -0.01000 -0.00997 1.17671 D109 2.33678 -0.00003 0.00000 0.00718 0.00719 2.34397 D110 1.98179 0.00000 0.00000 0.00567 0.00567 1.98747 D111 0.31529 -0.00004 0.00000 0.00774 0.00775 0.32303 D112 3.11564 -0.00024 0.00000 -0.00488 -0.00484 3.11080 D113 -1.38368 0.00001 0.00000 -0.00462 -0.00462 -1.38829 D114 -1.73867 0.00004 0.00000 -0.00613 -0.00613 -1.74480 D115 2.87801 0.00000 0.00000 -0.00406 -0.00406 2.87395 D116 -0.60482 -0.00020 0.00000 -0.01668 -0.01665 -0.62147 D117 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D118 -0.40813 -0.00010 0.00000 -0.00210 -0.00210 -0.41023 D119 1.38454 -0.00001 0.00000 0.00454 0.00454 1.38908 D120 -2.33657 0.00003 0.00000 -0.00712 -0.00712 -2.34369 D121 0.35495 -0.00004 0.00000 0.00144 0.00145 0.35640 D122 -0.05314 -0.00013 0.00000 -0.00066 -0.00066 -0.05380 D123 1.73953 -0.00005 0.00000 0.00598 0.00598 1.74551 D124 -1.98158 -0.00001 0.00000 -0.00568 -0.00568 -1.98726 D125 -0.77875 0.00021 0.00000 0.01201 0.01198 -0.76677 D126 -1.18684 0.00012 0.00000 0.00991 0.00988 -1.17696 D127 0.60583 0.00020 0.00000 0.01655 0.01651 0.62235 D128 -3.11528 0.00024 0.00000 0.00489 0.00486 -3.11042 D129 2.02157 0.00001 0.00000 -0.00059 -0.00059 2.02098 D130 1.61349 -0.00009 0.00000 -0.00270 -0.00270 1.61079 D131 -2.87703 -0.00001 0.00000 0.00394 0.00394 -2.87309 D132 -0.31495 0.00004 0.00000 -0.00772 -0.00772 -0.32268 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.019651 0.001800 NO RMS Displacement 0.003935 0.001200 NO Predicted change in Energy=-8.239554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981372 1.207663 -0.236744 2 6 0 1.401420 0.000034 0.306329 3 1 0 1.301935 2.124580 0.225776 4 1 0 0.851740 1.280880 -1.300795 5 1 0 1.768039 -0.000045 1.317933 6 6 0 0.981325 -1.207566 -0.236717 7 1 0 0.850768 -1.280696 -1.300667 8 1 0 1.302197 -2.124567 0.225390 9 6 0 -0.981326 1.207574 0.236628 10 6 0 -1.401415 -0.000060 -0.306332 11 1 0 -1.302117 2.124541 -0.225607 12 1 0 -0.850819 1.280813 1.300574 13 1 0 -1.768008 -0.000078 -1.317947 14 6 0 -0.981376 -1.207653 0.236838 15 1 0 -0.851723 -1.280756 1.300897 16 1 0 -1.302004 -2.124606 -0.225563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389150 0.000000 3 H 1.075835 2.128399 0.000000 4 H 1.074416 2.127336 1.801367 0.000000 5 H 2.120006 1.075989 2.433947 3.055832 0.000000 6 C 2.415229 1.389127 3.379332 2.709504 2.119896 7 H 2.709414 2.127422 3.758921 2.561576 3.055899 8 H 3.379387 2.128456 4.249147 3.758885 2.433978 9 C 2.018977 2.672170 2.460549 2.393569 3.191641 10 C 2.672286 2.869014 3.479273 2.776053 3.561415 11 H 2.460714 3.479310 2.642884 2.550861 4.040079 12 H 2.392827 2.775158 2.549801 3.108991 2.915358 13 H 3.191666 3.561396 4.040025 2.916201 4.410384 14 C 3.148081 2.672275 4.039482 3.452163 3.191608 15 H 3.452073 2.776012 4.170185 4.028966 2.916104 16 H 4.039548 3.479297 5.003978 4.170380 4.039963 6 7 8 9 10 6 C 0.000000 7 H 1.074422 0.000000 8 H 1.075822 1.801321 0.000000 9 C 3.147850 3.451280 4.039526 0.000000 10 C 2.672147 2.775078 3.479336 1.389122 0.000000 11 H 4.039451 4.169689 5.004075 1.075823 2.128451 12 H 3.451383 4.027801 4.169905 1.074419 2.127425 13 H 3.191538 2.915179 4.039988 2.119904 1.075989 14 C 2.019022 2.392908 2.460806 2.415228 1.389155 15 H 2.393675 3.109117 2.551098 2.709475 2.127330 16 H 2.460626 2.549992 2.642957 3.379331 2.128404 11 12 13 14 15 11 H 0.000000 12 H 1.801326 0.000000 13 H 2.433981 3.055907 0.000000 14 C 3.379386 2.709436 2.119996 0.000000 15 H 3.758872 2.561569 3.055823 1.074418 0.000000 16 H 4.249147 3.758928 2.433944 1.075834 1.801364 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 -0.978252 1.206258 0.256032 2 6 0 -1.407195 -0.002014 -0.278590 3 1 0 -1.309214 2.122679 -0.200102 4 1 0 -0.827736 1.279735 1.317312 5 1 0 -1.793721 -0.002693 -1.282757 6 6 0 -0.974710 -1.208968 0.256100 7 1 0 -0.823058 -1.281837 1.317267 8 1 0 -1.303318 -2.126464 -0.199544 9 6 0 0.974713 1.208976 -0.256011 10 6 0 1.407191 0.001988 0.278594 11 1 0 1.303243 2.126437 0.199762 12 1 0 0.823112 1.281953 -1.317175 13 1 0 1.793691 0.002568 1.282771 14 6 0 0.978254 -1.206249 -0.256127 15 1 0 0.827717 -1.279612 -1.317414 16 1 0 1.309279 -2.122706 0.199887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5828977 4.0466859 2.4745452 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8266098984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619291942 A.U. after 9 cycles Convg = 0.7260D-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 0.000169825 -0.000527957 -0.000205124 2 6 0.001270784 -0.000007450 0.000439366 3 1 -0.000414279 0.000223645 0.000147902 4 1 -0.000088981 -0.000004550 0.000107388 5 1 0.000234869 0.000007063 -0.000108250 6 6 0.000121659 0.000509026 -0.000227549 7 1 -0.000027841 0.000016518 0.000105414 8 1 -0.000424525 -0.000225245 0.000169246 9 6 -0.000116730 -0.000501914 0.000229338 10 6 -0.001270681 -0.000005210 -0.000439491 11 1 0.000420297 0.000224345 -0.000165876 12 1 0.000023834 -0.000017428 -0.000103087 13 1 -0.000235500 -0.000004574 0.000108465 14 6 -0.000175000 0.000535078 0.000202642 15 1 0.000094146 0.000003205 -0.000109610 16 1 0.000418123 -0.000224553 -0.000150776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270784 RMS 0.000358558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211235 RMS 0.000082147 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 --- -0.02289 0.00740 0.01740 0.01892 0.02038 Eigenvalues --- 0.02391 0.03235 0.03704 0.03713 0.04012 Eigenvalues --- 0.04158 0.04191 0.04426 0.04871 0.04951 Eigenvalues --- 0.04974 0.05184 0.05787 0.05983 0.06116 Eigenvalues --- 0.06790 0.06809 0.06833 0.09616 0.10208 Eigenvalues --- 0.10345 0.10572 0.12775 0.24747 0.24876 Eigenvalues --- 0.25013 0.26201 0.26941 0.27501 0.27954 Eigenvalues --- 0.28209 0.31688 0.32319 0.32449 0.33058 Eigenvalues --- 0.36482 0.36485 Eigenvectors required to have negative eigenvalues: R4 R20 R6 R25 R14 1 -0.31406 0.31387 -0.23631 0.23619 -0.23580 R22 R7 R24 R15 R21 1 0.23568 -0.16367 0.16358 -0.16064 0.16056 RFO step: Lambda0=2.874546608D-11 Lambda=-1.71178577D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070338 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62511 -0.00004 0.00000 0.00031 0.00031 2.62542 R2 2.03303 0.00012 0.00000 0.00013 0.00013 2.03316 R3 2.03035 -0.00004 0.00000 -0.00016 -0.00016 2.03019 R4 3.81531 0.00007 0.00000 -0.00149 -0.00149 3.81382 R5 5.04989 0.00020 0.00000 0.00151 0.00151 5.05140 R6 4.65008 -0.00005 0.00000 -0.00332 -0.00332 4.64676 R7 4.52179 -0.00007 0.00000 -0.00273 -0.00273 4.51906 R8 2.03333 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R9 2.62507 -0.00003 0.00000 0.00032 0.00032 2.62539 R10 5.04967 0.00021 0.00000 0.00160 0.00160 5.05127 R11 5.24429 0.00005 0.00000 -0.00017 -0.00017 5.24412 R12 5.04987 0.00020 0.00000 0.00150 0.00150 5.05137 R13 5.24590 0.00004 0.00000 -0.00062 -0.00062 5.24528 R14 4.64976 -0.00005 0.00000 -0.00333 -0.00333 4.64643 R15 4.52319 -0.00009 0.00000 -0.00310 -0.00310 4.52009 R16 5.24598 0.00004 0.00000 -0.00059 -0.00059 5.24539 R17 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R18 2.03301 0.00012 0.00000 0.00013 0.00013 2.03314 R19 5.04963 0.00021 0.00000 0.00159 0.00159 5.05122 R20 3.81540 0.00007 0.00000 -0.00152 -0.00152 3.81388 R21 4.52339 -0.00009 0.00000 -0.00316 -0.00316 4.52023 R22 4.64991 -0.00006 0.00000 -0.00337 -0.00337 4.64654 R23 5.24414 0.00005 0.00000 -0.00019 -0.00019 5.24395 R24 4.52194 -0.00007 0.00000 -0.00278 -0.00278 4.51916 R25 4.65025 -0.00005 0.00000 -0.00336 -0.00336 4.64689 R26 2.62506 -0.00003 0.00000 0.00033 0.00033 2.62539 R27 2.03301 0.00012 0.00000 0.00013 0.00013 2.03314 R28 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R29 2.03333 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R30 2.62512 -0.00005 0.00000 0.00030 0.00030 2.62542 R31 2.03036 -0.00004 0.00000 -0.00016 -0.00016 2.03019 R32 2.03303 0.00012 0.00000 0.00013 0.00013 2.03316 A1 2.07458 -0.00005 0.00000 0.00045 0.00045 2.07504 A2 2.07475 0.00010 0.00000 0.00000 0.00000 2.07475 A3 1.45747 0.00017 0.00000 0.00163 0.00163 1.45910 A4 2.21774 0.00014 0.00000 0.00188 0.00188 2.21962 A5 1.98629 0.00000 0.00000 -0.00003 -0.00003 1.98626 A6 2.29437 -0.00015 0.00000 -0.00149 -0.00149 2.29288 A7 1.52778 -0.00014 0.00000 -0.00199 -0.00199 1.52579 A8 1.49662 -0.00010 0.00000 -0.00095 -0.00095 1.49567 A9 1.43753 -0.00010 0.00000 -0.00084 -0.00084 1.43669 A10 2.14338 -0.00008 0.00000 -0.00065 -0.00065 2.14273 A11 0.85140 -0.00002 0.00000 0.00028 0.00028 0.85168 A12 0.86031 -0.00002 0.00000 0.00002 0.00002 0.86033 A13 0.75998 0.00003 0.00000 0.00053 0.00053 0.76050 A14 2.06081 0.00008 0.00000 0.00041 0.00041 2.06122 A15 2.10767 -0.00020 0.00000 -0.00148 -0.00148 2.10619 A16 1.68413 -0.00017 0.00000 -0.00163 -0.00163 1.68250 A17 1.87101 -0.00014 0.00000 -0.00158 -0.00158 1.86944 A18 2.06067 0.00008 0.00000 0.00048 0.00048 2.06115 A19 1.90538 0.00007 0.00000 0.00081 0.00081 1.90619 A20 1.51049 0.00008 0.00000 0.00087 0.00087 1.51136 A21 1.90523 0.00007 0.00000 0.00086 0.00086 1.90609 A22 1.51044 0.00008 0.00000 0.00089 0.00089 1.51133 A23 1.68402 -0.00017 0.00000 -0.00160 -0.00160 1.68242 A24 1.87112 -0.00014 0.00000 -0.00161 -0.00161 1.86951 A25 0.93782 -0.00011 0.00000 -0.00062 -0.00062 0.93720 A26 1.04037 -0.00009 0.00000 -0.00048 -0.00048 1.03989 A27 1.04053 -0.00010 0.00000 -0.00054 -0.00054 1.03998 A28 0.95925 -0.00006 0.00000 -0.00043 -0.00043 0.95882 A29 2.07491 0.00007 0.00000 -0.00011 -0.00011 2.07481 A30 2.07473 -0.00005 0.00000 0.00043 0.00043 2.07516 A31 1.45757 0.00017 0.00000 0.00160 0.00160 1.45917 A32 2.21785 0.00013 0.00000 0.00184 0.00185 2.21970 A33 1.98622 0.00002 0.00000 0.00002 0.00002 1.98624 A34 2.14239 -0.00006 0.00000 -0.00038 -0.00038 2.14200 A35 1.43676 -0.00008 0.00000 -0.00062 -0.00062 1.43614 A36 2.29471 -0.00015 0.00000 -0.00152 -0.00152 2.29319 A37 1.49715 -0.00011 0.00000 -0.00103 -0.00103 1.49612 A38 1.52794 -0.00013 0.00000 -0.00199 -0.00199 1.52594 A39 0.86018 -0.00001 0.00000 0.00006 0.00006 0.86025 A40 0.85142 -0.00002 0.00000 0.00028 0.00028 0.85170 A41 0.75988 0.00003 0.00000 0.00056 0.00056 0.76044 A42 0.85142 -0.00002 0.00000 0.00027 0.00027 0.85170 A43 0.86020 -0.00001 0.00000 0.00006 0.00006 0.86025 A44 1.45755 0.00016 0.00000 0.00160 0.00160 1.45915 A45 2.29463 -0.00015 0.00000 -0.00151 -0.00151 2.29312 A46 0.75991 0.00003 0.00000 0.00055 0.00055 0.76046 A47 2.21792 0.00013 0.00000 0.00183 0.00183 2.21975 A48 1.52793 -0.00013 0.00000 -0.00198 -0.00198 1.52595 A49 1.43664 -0.00008 0.00000 -0.00060 -0.00060 1.43605 A50 1.49701 -0.00011 0.00000 -0.00101 -0.00101 1.49600 A51 2.14235 -0.00006 0.00000 -0.00037 -0.00037 2.14198 A52 2.07472 -0.00005 0.00000 0.00043 0.00043 2.07515 A53 2.07493 0.00007 0.00000 -0.00011 -0.00011 2.07482 A54 1.98623 0.00002 0.00000 0.00001 0.00001 1.98624 A55 0.93782 -0.00011 0.00000 -0.00062 -0.00062 0.93721 A56 1.04053 -0.00010 0.00000 -0.00054 -0.00054 1.03999 A57 1.90528 0.00007 0.00000 0.00085 0.00085 1.90613 A58 1.68412 -0.00017 0.00000 -0.00164 -0.00164 1.68248 A59 1.04038 -0.00009 0.00000 -0.00048 -0.00048 1.03990 A60 0.95926 -0.00006 0.00000 -0.00043 -0.00043 0.95883 A61 1.51050 0.00008 0.00000 0.00088 0.00088 1.51138 A62 1.87106 -0.00014 0.00000 -0.00159 -0.00159 1.86947 A63 1.68404 -0.00017 0.00000 -0.00160 -0.00160 1.68244 A64 1.90529 0.00007 0.00000 0.00082 0.00082 1.90611 A65 1.87109 -0.00014 0.00000 -0.00160 -0.00160 1.86949 A66 1.51039 0.00008 0.00000 0.00088 0.00088 1.51127 A67 2.06069 0.00008 0.00000 0.00047 0.00047 2.06116 A68 2.10767 -0.00020 0.00000 -0.00148 -0.00148 2.10619 A69 2.06079 0.00008 0.00000 0.00042 0.00042 2.06120 A70 0.86030 -0.00002 0.00000 0.00002 0.00002 0.86032 A71 0.85139 -0.00002 0.00000 0.00029 0.00029 0.85168 A72 1.45747 0.00017 0.00000 0.00164 0.00164 1.45911 A73 2.29443 -0.00015 0.00000 -0.00150 -0.00150 2.29292 A74 0.75994 0.00003 0.00000 0.00054 0.00054 0.76048 A75 2.14345 -0.00008 0.00000 -0.00066 -0.00066 2.14278 A76 1.49674 -0.00010 0.00000 -0.00096 -0.00096 1.49577 A77 2.21765 0.00014 0.00000 0.00190 0.00190 2.21955 A78 1.43768 -0.00010 0.00000 -0.00086 -0.00086 1.43681 A79 1.52777 -0.00014 0.00000 -0.00200 -0.00200 1.52577 A80 2.07473 0.00010 0.00000 0.00000 0.00000 2.07473 A81 2.07459 -0.00005 0.00000 0.00045 0.00045 2.07504 A82 1.98628 0.00000 0.00000 -0.00002 -0.00003 1.98626 D1 0.32257 -0.00009 0.00000 -0.00067 -0.00067 0.32190 D2 3.11033 -0.00018 0.00000 -0.00242 -0.00241 3.10792 D3 2.34354 -0.00009 0.00000 -0.00055 -0.00054 2.34300 D4 1.98707 -0.00004 0.00000 -0.00036 -0.00036 1.98671 D5 2.87304 0.00000 0.00000 0.00008 0.00008 2.87312 D6 -0.62239 -0.00009 0.00000 -0.00166 -0.00166 -0.62405 D7 -1.38918 0.00000 0.00000 0.00021 0.00021 -1.38897 D8 -1.74565 0.00005 0.00000 0.00040 0.00040 -1.74525 D9 -2.02101 0.00000 0.00000 -0.00012 -0.00012 -2.02113 D10 0.76675 -0.00009 0.00000 -0.00187 -0.00186 0.76488 D11 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D12 -0.35651 0.00005 0.00000 0.00019 0.00019 -0.35632 D13 -1.61098 0.00005 0.00000 0.00026 0.00026 -1.61072 D14 1.17678 -0.00004 0.00000 -0.00148 -0.00148 1.17530 D15 0.40999 0.00005 0.00000 0.00039 0.00039 0.41038 D16 0.05352 0.00010 0.00000 0.00057 0.00057 0.05409 D17 -0.39456 -0.00002 0.00000 0.00033 0.00033 -0.39422 D18 -0.85310 -0.00003 0.00000 0.00024 0.00025 -0.85286 D19 -2.14235 -0.00003 0.00000 0.00002 0.00002 -2.14233 D20 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D21 -2.54502 -0.00005 0.00000 -0.00124 -0.00124 -2.54627 D22 -3.00357 -0.00006 0.00000 -0.00133 -0.00133 -3.00490 D23 1.99037 -0.00006 0.00000 -0.00156 -0.00156 1.98881 D24 -2.15039 -0.00003 0.00000 -0.00158 -0.00158 -2.15197 D25 -3.09954 -0.00001 0.00000 -0.00004 -0.00004 -3.09958 D26 2.72510 -0.00002 0.00000 -0.00012 -0.00012 2.72498 D27 1.43586 -0.00002 0.00000 -0.00035 -0.00035 1.43550 D28 -2.70491 0.00001 0.00000 -0.00038 -0.00038 -2.70528 D29 -2.07270 0.00004 0.00000 0.00057 0.00057 -2.07213 D30 -2.53125 0.00004 0.00000 0.00048 0.00048 -2.53077 D31 2.46269 0.00003 0.00000 0.00025 0.00025 2.46294 D32 -1.67807 0.00007 0.00000 0.00023 0.00023 -1.67784 D33 0.62142 0.00009 0.00000 0.00187 0.00187 0.62329 D34 -3.11090 0.00018 0.00000 0.00249 0.00249 -3.10841 D35 -0.76679 0.00009 0.00000 0.00188 0.00188 -0.76491 D36 -1.17686 0.00005 0.00000 0.00150 0.00150 -1.17536 D37 -2.87398 0.00001 0.00000 0.00011 0.00011 -2.87387 D38 -0.32311 0.00010 0.00000 0.00073 0.00073 -0.32238 D39 2.02100 0.00000 0.00000 0.00012 0.00012 2.02112 D40 1.61093 -0.00004 0.00000 -0.00026 -0.00026 1.61067 D41 1.38817 0.00000 0.00000 -0.00001 -0.00001 1.38817 D42 -2.34414 0.00009 0.00000 0.00061 0.00061 -2.34353 D43 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D44 -0.41011 -0.00004 0.00000 -0.00038 -0.00038 -0.41048 D45 1.74464 -0.00004 0.00000 -0.00019 -0.00018 1.74446 D46 -1.98767 0.00005 0.00000 0.00044 0.00043 -1.98724 D47 0.35643 -0.00004 0.00000 -0.00018 -0.00018 0.35626 D48 -0.05364 -0.00009 0.00000 -0.00056 -0.00056 -0.05419 D49 1.43579 -0.00003 0.00000 -0.00040 -0.00040 1.43540 D50 2.46259 0.00003 0.00000 0.00022 0.00022 2.46280 D51 -2.14221 -0.00004 0.00000 -0.00006 -0.00006 -2.14227 D52 1.99011 -0.00007 0.00000 -0.00156 -0.00156 1.98855 D53 -2.70512 0.00001 0.00000 -0.00034 -0.00035 -2.70546 D54 -1.67832 0.00006 0.00000 0.00027 0.00027 -1.67805 D55 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00006 D56 -2.15080 -0.00003 0.00000 -0.00150 -0.00150 -2.15231 D57 -3.09975 -0.00001 0.00000 0.00000 0.00000 -3.09975 D58 -2.07296 0.00004 0.00000 0.00061 0.00061 -2.07234 D59 -0.39457 -0.00002 0.00000 0.00033 0.00034 -0.39423 D60 -2.54543 -0.00005 0.00000 -0.00116 -0.00116 -2.54660 D61 2.72495 -0.00001 0.00000 -0.00010 -0.00010 2.72486 D62 -2.53144 0.00004 0.00000 0.00052 0.00052 -2.53092 D63 -0.85305 -0.00002 0.00000 0.00024 0.00024 -0.85281 D64 -3.00392 -0.00005 0.00000 -0.00126 -0.00126 -3.00517 D65 -0.90462 0.00004 0.00000 0.00062 0.00062 -0.90401 D66 1.67805 -0.00007 0.00000 -0.00023 -0.00023 1.67782 D67 2.70485 -0.00001 0.00000 0.00038 0.00038 2.70523 D68 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D69 2.15058 0.00003 0.00000 0.00157 0.00157 2.15215 D70 -2.46270 -0.00003 0.00000 -0.00026 -0.00026 -2.46296 D71 -1.43590 0.00002 0.00000 0.00035 0.00035 -1.43555 D72 2.14251 0.00003 0.00000 -0.00004 -0.00004 2.14247 D73 -1.99017 0.00006 0.00000 0.00154 0.00154 -1.98863 D74 2.07253 -0.00004 0.00000 -0.00056 -0.00056 2.07198 D75 3.09934 0.00001 0.00000 0.00005 0.00006 3.09939 D76 0.39456 0.00002 0.00000 -0.00033 -0.00033 0.39423 D77 2.54506 0.00005 0.00000 0.00125 0.00124 2.54631 D78 2.53107 -0.00004 0.00000 -0.00047 -0.00047 2.53060 D79 -2.72531 0.00002 0.00000 0.00014 0.00014 -2.72517 D80 0.85310 0.00003 0.00000 -0.00025 -0.00025 0.85285 D81 3.00360 0.00006 0.00000 0.00133 0.00133 3.00493 D82 -2.02583 -0.00007 0.00000 -0.00099 -0.00099 -2.02682 D83 0.39456 0.00002 0.00000 -0.00033 -0.00033 0.39422 D84 0.85303 0.00002 0.00000 -0.00024 -0.00024 0.85279 D85 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00006 D86 2.14234 0.00004 0.00000 0.00004 0.00004 2.14238 D87 2.54548 0.00005 0.00000 0.00117 0.00117 2.54664 D88 3.00395 0.00005 0.00000 0.00126 0.00126 3.00521 D89 2.15098 0.00003 0.00000 0.00149 0.00149 2.15248 D90 -1.98993 0.00007 0.00000 0.00154 0.00154 -1.98839 D91 2.07279 -0.00004 0.00000 -0.00060 -0.00060 2.07219 D92 2.53126 -0.00004 0.00000 -0.00051 -0.00051 2.53075 D93 1.67829 -0.00006 0.00000 -0.00027 -0.00027 1.67802 D94 -2.46262 -0.00003 0.00000 -0.00022 -0.00022 -2.46284 D95 3.09954 0.00001 0.00000 0.00002 0.00002 3.09957 D96 -2.72517 0.00001 0.00000 0.00011 0.00011 -2.72505 D97 2.70505 -0.00001 0.00000 0.00035 0.00035 2.70540 D98 -1.43586 0.00003 0.00000 0.00040 0.00040 -1.43546 D99 -2.02598 -0.00007 0.00000 -0.00098 -0.00098 -2.02696 D100 -0.90450 0.00004 0.00000 0.00060 0.00060 -0.90389 D101 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D102 -0.35654 0.00004 0.00000 0.00018 0.00018 -0.35635 D103 -2.02097 0.00000 0.00000 -0.00013 -0.00013 -2.02110 D104 0.76680 -0.00009 0.00000 -0.00188 -0.00188 0.76492 D105 0.40988 0.00005 0.00000 0.00039 0.00039 0.41027 D106 0.05338 0.00009 0.00000 0.00058 0.00058 0.05395 D107 -1.61106 0.00004 0.00000 0.00026 0.00026 -1.61079 D108 1.17671 -0.00005 0.00000 -0.00149 -0.00149 1.17522 D109 2.34397 -0.00009 0.00000 -0.00060 -0.00060 2.34337 D110 1.98747 -0.00005 0.00000 -0.00042 -0.00042 1.98705 D111 0.32303 -0.00010 0.00000 -0.00073 -0.00073 0.32231 D112 3.11080 -0.00018 0.00000 -0.00248 -0.00248 3.10832 D113 -1.38829 0.00000 0.00000 0.00001 0.00001 -1.38829 D114 -1.74480 0.00004 0.00000 0.00019 0.00019 -1.74461 D115 2.87395 -0.00001 0.00000 -0.00012 -0.00012 2.87383 D116 -0.62147 -0.00009 0.00000 -0.00188 -0.00188 -0.62334 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -0.41023 -0.00005 0.00000 -0.00037 -0.00037 -0.41060 D119 1.38908 0.00000 0.00000 -0.00021 -0.00021 1.38886 D120 -2.34369 0.00009 0.00000 0.00056 0.00056 -2.34313 D121 0.35640 -0.00005 0.00000 -0.00018 -0.00018 0.35622 D122 -0.05380 -0.00010 0.00000 -0.00055 -0.00055 -0.05435 D123 1.74551 -0.00005 0.00000 -0.00040 -0.00040 1.74511 D124 -1.98726 0.00004 0.00000 0.00038 0.00038 -1.98688 D125 -0.76677 0.00009 0.00000 0.00187 0.00186 -0.76490 D126 -1.17696 0.00004 0.00000 0.00149 0.00149 -1.17547 D127 0.62235 0.00009 0.00000 0.00165 0.00165 0.62399 D128 -3.11042 0.00018 0.00000 0.00242 0.00242 -3.10800 D129 2.02098 0.00000 0.00000 0.00012 0.00012 2.02110 D130 1.61079 -0.00005 0.00000 -0.00025 -0.00025 1.61054 D131 -2.87309 0.00000 0.00000 -0.00009 -0.00009 -2.87319 D132 -0.32268 0.00009 0.00000 0.00068 0.00068 -0.32200 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003634 0.001800 NO RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-8.551551D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981091 1.207267 -0.236240 2 6 0 1.402785 0.000004 0.306784 3 1 0 1.300077 2.124872 0.226159 4 1 0 0.850854 1.280248 -1.300148 5 1 0 1.769898 -0.000037 1.318174 6 6 0 0.981031 -1.207234 -0.236217 7 1 0 0.850089 -1.280073 -1.300053 8 1 0 1.300274 -2.124916 0.225829 9 6 0 -0.981037 1.207243 0.236137 10 6 0 -1.402780 -0.000030 -0.306787 11 1 0 -1.300212 2.124890 -0.226027 12 1 0 -0.850154 1.280183 1.299972 13 1 0 -1.769870 -0.000073 -1.318186 14 6 0 -0.981089 -1.207257 0.236325 15 1 0 -0.850819 -1.280132 1.300236 16 1 0 -1.300129 -2.124898 -0.225965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389311 0.000000 3 H 1.075902 2.128876 0.000000 4 H 1.074331 2.127411 1.801334 0.000000 5 H 2.120379 1.075957 2.434844 3.056040 0.000000 6 C 2.414501 1.389298 3.379129 2.708590 2.120323 7 H 2.708454 2.127439 3.758386 2.560321 3.056085 8 H 3.379176 2.128931 4.249788 3.758420 2.434928 9 C 2.018188 2.673017 2.458785 2.391928 3.193113 10 C 2.673085 2.871875 3.479178 2.775742 3.564602 11 H 2.458958 3.479255 2.639314 2.548380 4.040476 12 H 2.391384 2.775069 2.547561 3.107096 2.916156 13 H 3.193127 3.564585 4.040417 2.916803 4.413655 14 C 3.146966 2.673069 4.038181 3.450281 3.193072 15 H 3.450190 2.775685 4.168219 4.026566 2.916697 16 H 4.038241 3.479191 5.002603 4.168406 4.040355 6 7 8 9 10 6 C 0.000000 7 H 1.074336 0.000000 8 H 1.075891 1.801316 0.000000 9 C 3.146828 3.449586 4.038288 0.000000 10 C 2.672990 2.774979 3.479270 1.389295 0.000000 11 H 4.038220 4.167865 5.002754 1.075892 2.128926 12 H 3.449689 4.025651 4.168072 1.074335 2.127443 13 H 3.193016 2.915976 4.040386 2.120328 1.075957 14 C 2.018219 2.391437 2.459029 2.414500 1.389313 15 H 2.392003 3.107184 2.548571 2.708560 2.127404 16 H 2.458842 2.547712 2.639359 3.379130 2.128880 11 12 13 14 15 11 H 0.000000 12 H 1.801320 0.000000 13 H 2.434925 3.056090 0.000000 14 C 3.379173 2.708477 2.120371 0.000000 15 H 3.758405 2.560315 3.056034 1.074332 0.000000 16 H 4.249788 3.758395 2.434848 1.075901 1.801333 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 -0.977105 1.206412 0.256275 2 6 0 -1.408782 -0.001252 -0.277944 3 1 0 -1.306322 2.123710 -0.199516 4 1 0 -0.825136 1.279563 1.317284 5 1 0 -1.796564 -0.001670 -1.281591 6 6 0 -0.974910 -1.208088 0.256333 7 1 0 -0.822109 -1.280756 1.317262 8 1 0 -1.302753 -2.126076 -0.199035 9 6 0 0.974918 1.208096 -0.256253 10 6 0 1.408778 0.001225 0.277947 11 1 0 1.302695 2.126049 0.199235 12 1 0 0.822176 1.280865 -1.317182 13 1 0 1.796537 0.001559 1.281603 14 6 0 0.977102 -1.206403 -0.256359 15 1 0 0.825100 -1.279449 -1.317372 16 1 0 1.306370 -2.123737 0.199320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5851128 4.0452779 2.4744189 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8292112414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619306211 A.U. after 8 cycles Convg = 0.5739D-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 0.000216746 -0.000412678 -0.000162747 2 6 0.000758385 -0.000005608 0.000302033 3 1 -0.000313671 0.000160926 0.000099346 4 1 -0.000012996 -0.000007400 0.000040045 5 1 0.000219636 0.000002905 -0.000097780 6 6 0.000185677 0.000412681 -0.000182946 7 1 0.000031989 0.000010201 0.000039290 8 1 -0.000325352 -0.000162219 0.000116160 9 6 -0.000181737 -0.000408079 0.000183724 10 6 -0.000758365 -0.000001772 -0.000302237 11 1 0.000321813 0.000161670 -0.000113370 12 1 -0.000034240 -0.000011148 -0.000037885 13 1 -0.000220224 -0.000001372 0.000097990 14 6 -0.000220692 0.000417246 0.000161474 15 1 0.000016207 0.000006112 -0.000041355 16 1 0.000316825 -0.000161465 -0.000101744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758385 RMS 0.000249224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000136392 RMS 0.000058221 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 --- -0.02287 0.01504 0.01739 0.01892 0.02042 Eigenvalues --- 0.02379 0.02689 0.03235 0.03704 0.03990 Eigenvalues --- 0.04123 0.04158 0.04190 0.04479 0.04950 Eigenvalues --- 0.04970 0.05180 0.05337 0.05790 0.05983 Eigenvalues --- 0.06119 0.06813 0.06839 0.09619 0.10184 Eigenvalues --- 0.10209 0.10574 0.11552 0.24757 0.24878 Eigenvalues --- 0.25023 0.25988 0.26947 0.27512 0.27781 Eigenvalues --- 0.28210 0.31680 0.32324 0.32433 0.33058 Eigenvalues --- 0.36482 0.36484 Eigenvectors required to have negative eigenvalues: R4 R20 R6 R14 R25 1 -0.31446 0.31358 -0.23655 -0.23605 0.23577 R22 R7 R24 R15 R21 1 0.23527 -0.16395 0.16323 -0.16093 0.16018 RFO step: Lambda0=2.273844307D-11 Lambda=-2.61234658D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147284 RMS(Int)= 0.00000544 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62542 -0.00006 0.00000 0.00023 0.00023 2.62564 R2 2.03316 0.00007 0.00000 0.00015 0.00016 2.03331 R3 2.03019 -0.00003 0.00000 -0.00023 -0.00022 2.02997 R4 3.81382 0.00007 0.00000 -0.00075 -0.00075 3.81308 R5 5.05140 0.00013 0.00000 0.00420 0.00421 5.05561 R6 4.64676 -0.00003 0.00000 -0.00590 -0.00590 4.64085 R7 4.51906 -0.00002 0.00000 -0.00308 -0.00308 4.51598 R8 2.03326 -0.00002 0.00000 -0.00014 -0.00014 2.03312 R9 2.62539 -0.00006 0.00000 0.00024 0.00024 2.62563 R10 5.05127 0.00014 0.00000 0.00436 0.00436 5.05563 R11 5.24412 0.00004 0.00000 0.00112 0.00112 5.24525 R12 5.05137 0.00013 0.00000 0.00419 0.00420 5.05557 R13 5.24528 0.00003 0.00000 -0.00003 -0.00002 5.24526 R14 4.64643 -0.00003 0.00000 -0.00582 -0.00582 4.64061 R15 4.52009 -0.00003 0.00000 -0.00397 -0.00397 4.51612 R16 5.24539 0.00003 0.00000 0.00002 0.00002 5.24541 R17 2.03020 -0.00004 0.00000 -0.00022 -0.00022 2.02998 R18 2.03314 0.00007 0.00000 0.00017 0.00017 2.03331 R19 5.05122 0.00014 0.00000 0.00435 0.00436 5.05558 R20 3.81388 0.00007 0.00000 -0.00079 -0.00079 3.81309 R21 4.52023 -0.00003 0.00000 -0.00408 -0.00408 4.51614 R22 4.64654 -0.00003 0.00000 -0.00589 -0.00590 4.64064 R23 5.24395 0.00004 0.00000 0.00111 0.00111 5.24506 R24 4.51916 -0.00002 0.00000 -0.00317 -0.00318 4.51599 R25 4.64689 -0.00003 0.00000 -0.00599 -0.00599 4.64090 R26 2.62539 -0.00005 0.00000 0.00025 0.00025 2.62564 R27 2.03314 0.00007 0.00000 0.00017 0.00017 2.03331 R28 2.03020 -0.00004 0.00000 -0.00022 -0.00021 2.02999 R29 2.03326 -0.00002 0.00000 -0.00014 -0.00014 2.03312 R30 2.62542 -0.00006 0.00000 0.00022 0.00022 2.62564 R31 2.03019 -0.00003 0.00000 -0.00023 -0.00023 2.02997 R32 2.03316 0.00007 0.00000 0.00015 0.00016 2.03331 A1 2.07504 -0.00003 0.00000 0.00140 0.00141 2.07644 A2 2.07475 0.00006 0.00000 -0.00011 -0.00011 2.07464 A3 1.45910 0.00012 0.00000 0.00321 0.00321 1.46231 A4 2.21962 0.00009 0.00000 0.00348 0.00349 2.22311 A5 1.98626 0.00000 0.00000 0.00001 0.00001 1.98627 A6 2.29288 -0.00012 0.00000 -0.00385 -0.00386 2.28902 A7 1.52579 -0.00010 0.00000 -0.00475 -0.00475 1.52103 A8 1.49567 -0.00007 0.00000 -0.00226 -0.00226 1.49341 A9 1.43669 -0.00006 0.00000 -0.00142 -0.00141 1.43528 A10 2.14273 -0.00005 0.00000 -0.00141 -0.00141 2.14132 A11 0.85168 -0.00002 0.00000 0.00039 0.00039 0.85207 A12 0.86033 -0.00002 0.00000 -0.00034 -0.00034 0.85999 A13 0.76050 0.00001 0.00000 0.00080 0.00080 0.76130 A14 2.06122 0.00006 0.00000 0.00099 0.00099 2.06221 A15 2.10619 -0.00014 0.00000 -0.00291 -0.00291 2.10328 A16 1.68250 -0.00012 0.00000 -0.00321 -0.00321 1.67928 A17 1.86944 -0.00010 0.00000 -0.00317 -0.00317 1.86626 A18 2.06115 0.00006 0.00000 0.00110 0.00111 2.06225 A19 1.90619 0.00005 0.00000 0.00204 0.00205 1.90824 A20 1.51136 0.00006 0.00000 0.00226 0.00226 1.51362 A21 1.90609 0.00005 0.00000 0.00213 0.00213 1.90822 A22 1.51133 0.00006 0.00000 0.00227 0.00228 1.51361 A23 1.68242 -0.00012 0.00000 -0.00315 -0.00315 1.67927 A24 1.86951 -0.00010 0.00000 -0.00322 -0.00322 1.86628 A25 0.93720 -0.00009 0.00000 -0.00160 -0.00161 0.93560 A26 1.03989 -0.00007 0.00000 -0.00143 -0.00143 1.03846 A27 1.03998 -0.00008 0.00000 -0.00152 -0.00153 1.03846 A28 0.95882 -0.00006 0.00000 -0.00137 -0.00138 0.95744 A29 2.07481 0.00005 0.00000 -0.00019 -0.00019 2.07461 A30 2.07516 -0.00003 0.00000 0.00130 0.00131 2.07646 A31 1.45917 0.00012 0.00000 0.00315 0.00315 1.46232 A32 2.21970 0.00009 0.00000 0.00341 0.00341 2.22311 A33 1.98624 0.00001 0.00000 0.00002 0.00001 1.98625 A34 2.14200 -0.00004 0.00000 -0.00079 -0.00079 2.14121 A35 1.43614 -0.00005 0.00000 -0.00092 -0.00092 1.43522 A36 2.29319 -0.00012 0.00000 -0.00399 -0.00399 2.28920 A37 1.49612 -0.00008 0.00000 -0.00248 -0.00248 1.49364 A38 1.52594 -0.00010 0.00000 -0.00482 -0.00482 1.52112 A39 0.86025 -0.00001 0.00000 -0.00027 -0.00027 0.85998 A40 0.85170 -0.00002 0.00000 0.00039 0.00039 0.85209 A41 0.76044 0.00001 0.00000 0.00087 0.00087 0.76131 A42 0.85170 -0.00002 0.00000 0.00039 0.00039 0.85209 A43 0.86025 -0.00001 0.00000 -0.00027 -0.00028 0.85998 A44 1.45915 0.00012 0.00000 0.00315 0.00315 1.46230 A45 2.29312 -0.00012 0.00000 -0.00395 -0.00396 2.28916 A46 0.76046 0.00001 0.00000 0.00086 0.00086 0.76132 A47 2.21975 0.00009 0.00000 0.00338 0.00338 2.22313 A48 1.52595 -0.00010 0.00000 -0.00479 -0.00480 1.52115 A49 1.43605 -0.00005 0.00000 -0.00088 -0.00087 1.43517 A50 1.49600 -0.00008 0.00000 -0.00244 -0.00243 1.49356 A51 2.14198 -0.00004 0.00000 -0.00077 -0.00077 2.14121 A52 2.07515 -0.00003 0.00000 0.00129 0.00130 2.07645 A53 2.07482 0.00005 0.00000 -0.00020 -0.00020 2.07462 A54 1.98624 0.00001 0.00000 0.00001 0.00000 1.98625 A55 0.93721 -0.00009 0.00000 -0.00161 -0.00161 0.93560 A56 1.03999 -0.00008 0.00000 -0.00152 -0.00152 1.03846 A57 1.90613 0.00005 0.00000 0.00211 0.00212 1.90825 A58 1.68248 -0.00012 0.00000 -0.00321 -0.00321 1.67927 A59 1.03990 -0.00007 0.00000 -0.00144 -0.00144 1.03846 A60 0.95883 -0.00006 0.00000 -0.00138 -0.00138 0.95745 A61 1.51138 0.00006 0.00000 0.00226 0.00226 1.51364 A62 1.86947 -0.00010 0.00000 -0.00319 -0.00319 1.86628 A63 1.68244 -0.00012 0.00000 -0.00315 -0.00315 1.67929 A64 1.90611 0.00005 0.00000 0.00207 0.00208 1.90818 A65 1.86949 -0.00010 0.00000 -0.00321 -0.00321 1.86628 A66 1.51127 0.00006 0.00000 0.00228 0.00229 1.51355 A67 2.06116 0.00006 0.00000 0.00109 0.00109 2.06225 A68 2.10619 -0.00014 0.00000 -0.00291 -0.00291 2.10328 A69 2.06120 0.00006 0.00000 0.00100 0.00100 2.06221 A70 0.86032 -0.00002 0.00000 -0.00033 -0.00033 0.85999 A71 0.85168 -0.00002 0.00000 0.00040 0.00040 0.85208 A72 1.45911 0.00012 0.00000 0.00321 0.00321 1.46232 A73 2.29292 -0.00012 0.00000 -0.00388 -0.00389 2.28903 A74 0.76048 0.00001 0.00000 0.00081 0.00082 0.76130 A75 2.14278 -0.00005 0.00000 -0.00145 -0.00145 2.14134 A76 1.49577 -0.00007 0.00000 -0.00231 -0.00230 1.49347 A77 2.21955 0.00009 0.00000 0.00352 0.00352 2.22307 A78 1.43681 -0.00006 0.00000 -0.00148 -0.00147 1.43534 A79 1.52577 -0.00010 0.00000 -0.00477 -0.00477 1.52100 A80 2.07473 0.00007 0.00000 -0.00010 -0.00010 2.07463 A81 2.07504 -0.00003 0.00000 0.00140 0.00141 2.07645 A82 1.98626 0.00000 0.00000 0.00002 0.00001 1.98627 D1 0.32190 -0.00008 0.00000 -0.00283 -0.00282 0.31908 D2 3.10792 -0.00013 0.00000 -0.00514 -0.00513 3.10278 D3 2.34300 -0.00007 0.00000 -0.00198 -0.00197 2.34102 D4 1.98671 -0.00004 0.00000 -0.00156 -0.00156 1.98515 D5 2.87312 -0.00001 0.00000 -0.00046 -0.00046 2.87266 D6 -0.62405 -0.00006 0.00000 -0.00277 -0.00276 -0.62682 D7 -1.38897 -0.00001 0.00000 0.00039 0.00039 -1.38858 D8 -1.74525 0.00002 0.00000 0.00081 0.00081 -1.74445 D9 -2.02113 -0.00001 0.00000 -0.00084 -0.00084 -2.02197 D10 0.76488 -0.00005 0.00000 -0.00315 -0.00315 0.76174 D11 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D12 -0.35632 0.00003 0.00000 0.00043 0.00042 -0.35590 D13 -1.61072 0.00002 0.00000 -0.00003 -0.00003 -1.61075 D14 1.17530 -0.00002 0.00000 -0.00235 -0.00234 1.17296 D15 0.41038 0.00003 0.00000 0.00082 0.00082 0.41120 D16 0.05409 0.00006 0.00000 0.00123 0.00123 0.05532 D17 -0.39422 -0.00002 0.00000 0.00048 0.00048 -0.39374 D18 -0.85286 -0.00002 0.00000 0.00027 0.00027 -0.85259 D19 -2.14233 -0.00003 0.00000 -0.00033 -0.00033 -2.14266 D20 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D21 -2.54627 -0.00004 0.00000 -0.00292 -0.00291 -2.54918 D22 -3.00490 -0.00005 0.00000 -0.00313 -0.00312 -3.00802 D23 1.98881 -0.00005 0.00000 -0.00373 -0.00372 1.98509 D24 -2.15197 -0.00002 0.00000 -0.00341 -0.00341 -2.15538 D25 -3.09958 -0.00001 0.00000 -0.00005 -0.00005 -3.09963 D26 2.72498 -0.00002 0.00000 -0.00026 -0.00026 2.72471 D27 1.43550 -0.00002 0.00000 -0.00086 -0.00086 1.43464 D28 -2.70528 0.00001 0.00000 -0.00055 -0.00055 -2.70584 D29 -2.07213 0.00003 0.00000 0.00106 0.00106 -2.07108 D30 -2.53077 0.00002 0.00000 0.00085 0.00085 -2.52992 D31 2.46294 0.00002 0.00000 0.00025 0.00025 2.46319 D32 -1.67784 0.00005 0.00000 0.00056 0.00056 -1.67729 D33 0.62329 0.00006 0.00000 0.00335 0.00334 0.62663 D34 -3.10841 0.00013 0.00000 0.00539 0.00539 -3.10302 D35 -0.76491 0.00005 0.00000 0.00317 0.00317 -0.76174 D36 -1.17536 0.00002 0.00000 0.00233 0.00233 -1.17303 D37 -2.87387 0.00002 0.00000 0.00101 0.00101 -2.87286 D38 -0.32238 0.00009 0.00000 0.00306 0.00306 -0.31932 D39 2.02112 0.00001 0.00000 0.00084 0.00084 2.02196 D40 1.61067 -0.00002 0.00000 0.00000 0.00000 1.61066 D41 1.38817 0.00001 0.00000 0.00018 0.00018 1.38835 D42 -2.34353 0.00008 0.00000 0.00223 0.00222 -2.34130 D43 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D44 -0.41048 -0.00003 0.00000 -0.00083 -0.00083 -0.41132 D45 1.74446 -0.00002 0.00000 -0.00025 -0.00025 1.74421 D46 -1.98724 0.00005 0.00000 0.00180 0.00180 -1.98544 D47 0.35626 -0.00003 0.00000 -0.00042 -0.00042 0.35584 D48 -0.05419 -0.00006 0.00000 -0.00126 -0.00126 -0.05546 D49 1.43540 -0.00002 0.00000 -0.00087 -0.00087 1.43453 D50 2.46280 0.00002 0.00000 0.00030 0.00030 2.46310 D51 -2.14227 -0.00003 0.00000 -0.00045 -0.00045 -2.14272 D52 1.98855 -0.00005 0.00000 -0.00359 -0.00359 1.98496 D53 -2.70546 0.00001 0.00000 -0.00043 -0.00044 -2.70590 D54 -1.67805 0.00005 0.00000 0.00073 0.00073 -1.67733 D55 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D56 -2.15231 -0.00002 0.00000 -0.00316 -0.00316 -2.15546 D57 -3.09975 -0.00001 0.00000 0.00006 0.00006 -3.09969 D58 -2.07234 0.00003 0.00000 0.00123 0.00123 -2.07112 D59 -0.39423 -0.00002 0.00000 0.00048 0.00048 -0.39375 D60 -2.54660 -0.00004 0.00000 -0.00266 -0.00266 -2.54925 D61 2.72486 -0.00001 0.00000 -0.00019 -0.00019 2.72467 D62 -2.53092 0.00002 0.00000 0.00098 0.00098 -2.52995 D63 -0.85281 -0.00002 0.00000 0.00023 0.00023 -0.85258 D64 -3.00517 -0.00005 0.00000 -0.00291 -0.00291 -3.00808 D65 -0.90401 0.00003 0.00000 0.00115 0.00115 -0.90286 D66 1.67782 -0.00005 0.00000 -0.00056 -0.00056 1.67726 D67 2.70523 -0.00001 0.00000 0.00056 0.00057 2.70580 D68 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D69 2.15215 0.00002 0.00000 0.00338 0.00337 2.15552 D70 -2.46296 -0.00002 0.00000 -0.00026 -0.00026 -2.46322 D71 -1.43555 0.00002 0.00000 0.00087 0.00087 -1.43468 D72 2.14247 0.00003 0.00000 0.00028 0.00028 2.14275 D73 -1.98863 0.00005 0.00000 0.00368 0.00367 -1.98496 D74 2.07198 -0.00003 0.00000 -0.00102 -0.00102 2.07095 D75 3.09939 0.00001 0.00000 0.00010 0.00010 3.09950 D76 0.39423 0.00002 0.00000 -0.00048 -0.00048 0.39375 D77 2.54631 0.00004 0.00000 0.00292 0.00291 2.54922 D78 2.53060 -0.00002 0.00000 -0.00081 -0.00081 2.52979 D79 -2.72517 0.00002 0.00000 0.00031 0.00032 -2.72486 D80 0.85285 0.00003 0.00000 -0.00027 -0.00027 0.85258 D81 3.00493 0.00005 0.00000 0.00313 0.00312 3.00805 D82 -2.02682 -0.00005 0.00000 -0.00214 -0.00214 -2.02896 D83 0.39422 0.00002 0.00000 -0.00048 -0.00048 0.39374 D84 0.85279 0.00002 0.00000 -0.00023 -0.00023 0.85256 D85 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D86 2.14238 0.00003 0.00000 0.00041 0.00041 2.14279 D87 2.54664 0.00004 0.00000 0.00266 0.00266 2.54930 D88 3.00521 0.00005 0.00000 0.00291 0.00291 3.00812 D89 2.15248 0.00002 0.00000 0.00312 0.00312 2.15560 D90 -1.98839 0.00005 0.00000 0.00355 0.00355 -1.98484 D91 2.07219 -0.00003 0.00000 -0.00119 -0.00119 2.07100 D92 2.53075 -0.00002 0.00000 -0.00094 -0.00094 2.52981 D93 1.67802 -0.00005 0.00000 -0.00073 -0.00073 1.67729 D94 -2.46284 -0.00002 0.00000 -0.00030 -0.00030 -2.46314 D95 3.09957 0.00001 0.00000 -0.00001 -0.00001 3.09956 D96 -2.72505 0.00002 0.00000 0.00024 0.00024 -2.72481 D97 2.70540 -0.00001 0.00000 0.00045 0.00045 2.70585 D98 -1.43546 0.00002 0.00000 0.00088 0.00088 -1.43458 D99 -2.02696 -0.00005 0.00000 -0.00211 -0.00211 -2.02907 D100 -0.90389 0.00003 0.00000 0.00111 0.00111 -0.90278 D101 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D102 -0.35635 0.00003 0.00000 0.00045 0.00044 -0.35591 D103 -2.02110 -0.00001 0.00000 -0.00085 -0.00085 -2.02195 D104 0.76492 -0.00005 0.00000 -0.00318 -0.00318 0.76174 D105 0.41027 0.00003 0.00000 0.00088 0.00089 0.41116 D106 0.05395 0.00006 0.00000 0.00132 0.00132 0.05527 D107 -1.61079 0.00002 0.00000 0.00003 0.00003 -1.61077 D108 1.17522 -0.00002 0.00000 -0.00230 -0.00230 1.17292 D109 2.34337 -0.00008 0.00000 -0.00217 -0.00217 2.34120 D110 1.98705 -0.00005 0.00000 -0.00174 -0.00173 1.98532 D111 0.32231 -0.00008 0.00000 -0.00303 -0.00303 0.31928 D112 3.10832 -0.00013 0.00000 -0.00536 -0.00535 3.10297 D113 -1.38829 -0.00001 0.00000 -0.00017 -0.00017 -1.38846 D114 -1.74461 0.00002 0.00000 0.00027 0.00027 -1.74435 D115 2.87383 -0.00002 0.00000 -0.00103 -0.00103 2.87280 D116 -0.62334 -0.00006 0.00000 -0.00336 -0.00335 -0.62670 D117 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D118 -0.41060 -0.00003 0.00000 -0.00076 -0.00076 -0.41136 D119 1.38886 0.00001 0.00000 -0.00039 -0.00039 1.38847 D120 -2.34313 0.00007 0.00000 0.00203 0.00202 -2.34111 D121 0.35622 -0.00003 0.00000 -0.00040 -0.00039 0.35582 D122 -0.05435 -0.00006 0.00000 -0.00117 -0.00117 -0.05551 D123 1.74511 -0.00003 0.00000 -0.00080 -0.00079 1.74432 D124 -1.98688 0.00004 0.00000 0.00162 0.00162 -1.98526 D125 -0.76490 0.00005 0.00000 0.00316 0.00315 -0.76175 D126 -1.17547 0.00002 0.00000 0.00239 0.00238 -1.17309 D127 0.62399 0.00006 0.00000 0.00276 0.00275 0.62674 D128 -3.10800 0.00013 0.00000 0.00517 0.00516 -3.10284 D129 2.02110 0.00001 0.00000 0.00084 0.00085 2.02195 D130 1.61054 -0.00002 0.00000 0.00007 0.00007 1.61061 D131 -2.87319 0.00001 0.00000 0.00044 0.00044 -2.87274 D132 -0.32200 0.00008 0.00000 0.00286 0.00286 -0.31914 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008407 0.001800 NO RMS Displacement 0.001474 0.001200 NO Predicted change in Energy=-1.306455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981102 1.206325 -0.235340 2 6 0 1.405721 -0.000052 0.307679 3 1 0 1.296168 2.125506 0.226809 4 1 0 0.849766 1.278618 -1.299040 5 1 0 1.774338 -0.000050 1.318444 6 6 0 0.981024 -1.206386 -0.235363 7 1 0 0.849523 -1.278571 -1.299058 8 1 0 1.296198 -2.125611 0.226619 9 6 0 -0.981035 1.206397 0.235306 10 6 0 -1.405718 0.000030 -0.307681 11 1 0 -1.296177 2.125590 -0.226763 12 1 0 -0.849602 1.278659 1.299006 13 1 0 -1.774319 -0.000026 -1.318452 14 6 0 -0.981094 -1.206315 0.235399 15 1 0 -0.849705 -1.278528 1.299097 16 1 0 -1.296182 -2.125527 -0.226670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389431 0.000000 3 H 1.075984 2.129915 0.000000 4 H 1.074213 2.127353 1.801308 0.000000 5 H 2.121039 1.075882 2.436862 3.056313 0.000000 6 C 2.412712 1.389426 3.378524 2.706268 2.121063 7 H 2.706200 2.127339 3.757061 2.557190 3.056340 8 H 3.378534 2.129922 4.251117 3.757089 2.436947 9 C 2.017793 2.675325 2.455705 2.389826 3.196996 10 C 2.675311 2.877996 3.479011 2.775750 3.571700 11 H 2.455834 3.479114 2.631726 2.544054 4.041543 12 H 2.389754 2.775664 2.543832 3.104464 2.918996 13 H 3.196992 3.571688 4.041486 2.919097 4.421106 14 C 3.145257 2.675291 4.035719 3.446947 3.196947 15 H 3.446861 2.775672 4.164375 4.022129 2.918987 16 H 4.035758 3.479002 4.999721 4.164526 4.041426 6 7 8 9 10 6 C 0.000000 7 H 1.074221 0.000000 8 H 1.075982 1.801302 0.000000 9 C 3.145271 3.446779 4.035857 0.000000 10 C 2.675296 2.775565 3.479106 1.389429 0.000000 11 H 4.035813 4.164392 4.999868 1.075982 2.129918 12 H 3.446872 4.021988 4.164556 1.074222 2.127346 13 H 3.196920 2.918835 4.041464 2.121066 1.075882 14 C 2.017801 2.389757 2.455859 2.412712 1.389428 15 H 2.389841 3.104478 2.544142 2.706243 2.127345 16 H 2.455721 2.543895 2.631712 3.378529 2.129919 11 12 13 14 15 11 H 0.000000 12 H 1.801302 0.000000 13 H 2.436934 3.056341 0.000000 14 C 3.378529 2.706224 2.121035 0.000000 15 H 3.757074 2.557187 3.056311 1.074212 0.000000 16 H 4.251117 3.757074 2.436874 1.075983 1.801309 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 -0.975548 1.206476 0.256685 2 6 0 -1.412100 0.000162 -0.276932 3 1 0 -1.300482 2.125703 -0.198485 4 1 0 -0.821021 1.278751 1.317266 5 1 0 -1.802686 0.000218 -1.279412 6 6 0 -0.975840 -1.206236 0.256721 7 1 0 -0.821170 -1.278438 1.317294 8 1 0 -1.301161 -2.125414 -0.198268 9 6 0 0.975852 1.206244 -0.256665 10 6 0 1.412097 -0.000186 0.276933 11 1 0 1.301143 2.125390 0.198411 12 1 0 0.821250 1.278524 -1.317244 13 1 0 1.802667 -0.000296 1.279420 14 6 0 0.975539 -1.206467 -0.256744 15 1 0 0.820959 -1.278664 -1.317321 16 1 0 1.300494 -2.125727 0.198345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903187 4.0398619 2.4735018 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8184451881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619320281 A.U. after 9 cycles Convg = 0.3164D-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 0.000184777 -0.000080587 -0.000142915 2 6 -0.000147533 0.000005888 0.000137249 3 1 -0.000058143 0.000040005 0.000017195 4 1 0.000086433 -0.000001580 -0.000049605 5 1 0.000137418 -0.000003839 -0.000050565 6 6 0.000191841 0.000089497 -0.000155456 7 1 0.000093586 0.000001007 -0.000044700 8 1 -0.000069501 -0.000041463 0.000025013 9 6 -0.000188947 -0.000088397 0.000154643 10 6 0.000147455 -0.000005589 -0.000137634 11 1 0.000068003 0.000041310 -0.000023467 12 1 -0.000092731 -0.000001991 0.000044381 13 1 -0.000137882 0.000003823 0.000050730 14 6 -0.000187287 0.000081643 0.000143544 15 1 -0.000086809 0.000000372 0.000050080 16 1 0.000059319 -0.000040099 -0.000018493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191841 RMS 0.000096861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053959 RMS 0.000015168 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 --- -0.02284 0.00900 0.01740 0.01893 0.01970 Eigenvalues --- 0.02047 0.02410 0.03237 0.03706 0.03935 Eigenvalues --- 0.04030 0.04157 0.04188 0.04490 0.04946 Eigenvalues --- 0.04963 0.05171 0.05257 0.05790 0.05983 Eigenvalues --- 0.06116 0.06819 0.06850 0.09626 0.10147 Eigenvalues --- 0.10211 0.10577 0.11434 0.24781 0.24884 Eigenvalues --- 0.25046 0.25911 0.26963 0.27541 0.27747 Eigenvalues --- 0.28219 0.31670 0.32339 0.32412 0.33061 Eigenvalues --- 0.36482 0.36483 Eigenvectors required to have negative eigenvalues: R4 R20 R6 R14 R25 1 -0.31432 0.31387 -0.23628 -0.23578 0.23571 R22 R7 R24 R15 R21 1 0.23521 -0.16378 0.16326 -0.16073 0.16015 RFO step: Lambda0=1.245542558D-11 Lambda=-2.62981817D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038352 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62564 -0.00002 0.00000 -0.00020 -0.00020 2.62544 R2 2.03331 0.00002 0.00000 0.00000 0.00000 2.03332 R3 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R4 3.81308 0.00004 0.00000 0.00397 0.00397 3.81705 R5 5.05561 0.00001 0.00000 0.00259 0.00259 5.05819 R6 4.64085 0.00001 0.00000 0.00213 0.00213 4.64298 R7 4.51598 0.00005 0.00000 0.00318 0.00318 4.51917 R8 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R9 2.62563 -0.00002 0.00000 -0.00020 -0.00020 2.62543 R10 5.05563 0.00001 0.00000 0.00259 0.00259 5.05822 R11 5.24525 0.00002 0.00000 0.00199 0.00199 5.24723 R12 5.05557 0.00001 0.00000 0.00259 0.00259 5.05815 R13 5.24526 0.00002 0.00000 0.00180 0.00180 5.24706 R14 4.64061 0.00001 0.00000 0.00221 0.00221 4.64282 R15 4.51612 0.00005 0.00000 0.00305 0.00305 4.51916 R16 5.24541 0.00002 0.00000 0.00179 0.00179 5.24719 R17 2.02998 -0.00001 0.00000 0.00001 0.00001 2.02999 R18 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R19 5.05558 0.00001 0.00000 0.00259 0.00259 5.05817 R20 3.81309 0.00004 0.00000 0.00396 0.00396 3.81706 R21 4.51614 0.00005 0.00000 0.00304 0.00304 4.51918 R22 4.64064 0.00001 0.00000 0.00219 0.00219 4.64283 R23 5.24506 0.00002 0.00000 0.00201 0.00201 5.24707 R24 4.51599 0.00005 0.00000 0.00318 0.00318 4.51917 R25 4.64090 0.00001 0.00000 0.00211 0.00211 4.64301 R26 2.62564 -0.00002 0.00000 -0.00020 -0.00020 2.62544 R27 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R28 2.02999 -0.00001 0.00000 0.00001 0.00001 2.02999 R29 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R30 2.62564 -0.00002 0.00000 -0.00020 -0.00020 2.62544 R31 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R32 2.03331 0.00002 0.00000 0.00000 0.00000 2.03332 A1 2.07644 0.00000 0.00000 0.00046 0.00046 2.07690 A2 2.07464 0.00000 0.00000 0.00014 0.00014 2.07478 A3 1.46231 0.00000 0.00000 -0.00002 -0.00002 1.46229 A4 2.22311 0.00000 0.00000 -0.00049 -0.00049 2.22262 A5 1.98627 0.00000 0.00000 0.00023 0.00023 1.98650 A6 2.28902 -0.00002 0.00000 -0.00113 -0.00113 2.28788 A7 1.52103 -0.00002 0.00000 -0.00085 -0.00085 1.52019 A8 1.49341 -0.00001 0.00000 -0.00046 -0.00046 1.49295 A9 1.43528 0.00001 0.00000 -0.00008 -0.00008 1.43520 A10 2.14132 0.00000 0.00000 -0.00061 -0.00061 2.14071 A11 0.85207 0.00000 0.00000 -0.00038 -0.00038 0.85170 A12 0.85999 -0.00001 0.00000 -0.00053 -0.00053 0.85946 A13 0.76130 0.00000 0.00000 -0.00040 -0.00040 0.76090 A14 2.06221 0.00001 0.00000 0.00024 0.00024 2.06244 A15 2.10328 -0.00001 0.00000 -0.00002 -0.00002 2.10326 A16 1.67928 0.00000 0.00000 0.00002 0.00002 1.67930 A17 1.86626 -0.00001 0.00000 0.00002 0.00002 1.86629 A18 2.06225 0.00001 0.00000 0.00022 0.00022 2.06247 A19 1.90824 0.00001 0.00000 0.00037 0.00037 1.90861 A20 1.51362 0.00002 0.00000 0.00054 0.00054 1.51416 A21 1.90822 0.00001 0.00000 0.00037 0.00037 1.90859 A22 1.51361 0.00001 0.00000 0.00052 0.00052 1.51413 A23 1.67927 0.00000 0.00000 0.00002 0.00002 1.67929 A24 1.86628 -0.00001 0.00000 0.00002 0.00002 1.86631 A25 0.93560 -0.00001 0.00000 -0.00060 -0.00060 0.93500 A26 1.03846 -0.00002 0.00000 -0.00063 -0.00063 1.03782 A27 1.03846 -0.00002 0.00000 -0.00063 -0.00063 1.03783 A28 0.95744 -0.00002 0.00000 -0.00059 -0.00059 0.95685 A29 2.07461 0.00000 0.00000 0.00018 0.00018 2.07480 A30 2.07646 0.00000 0.00000 0.00043 0.00043 2.07689 A31 1.46232 0.00001 0.00000 -0.00002 -0.00002 1.46230 A32 2.22311 0.00000 0.00000 -0.00050 -0.00050 2.22261 A33 1.98625 0.00000 0.00000 0.00021 0.00021 1.98645 A34 2.14121 0.00001 0.00000 -0.00051 -0.00051 2.14070 A35 1.43522 0.00001 0.00000 0.00000 0.00000 1.43522 A36 2.28920 -0.00003 0.00000 -0.00119 -0.00119 2.28800 A37 1.49364 -0.00001 0.00000 -0.00053 -0.00053 1.49311 A38 1.52112 -0.00002 0.00000 -0.00089 -0.00089 1.52024 A39 0.85998 -0.00001 0.00000 -0.00053 -0.00053 0.85945 A40 0.85209 0.00000 0.00000 -0.00037 -0.00037 0.85172 A41 0.76131 0.00000 0.00000 -0.00039 -0.00039 0.76092 A42 0.85209 0.00000 0.00000 -0.00038 -0.00038 0.85171 A43 0.85998 -0.00001 0.00000 -0.00053 -0.00053 0.85945 A44 1.46230 0.00001 0.00000 -0.00002 -0.00002 1.46228 A45 2.28916 -0.00003 0.00000 -0.00118 -0.00118 2.28798 A46 0.76132 0.00000 0.00000 -0.00039 -0.00039 0.76093 A47 2.22313 0.00000 0.00000 -0.00050 -0.00050 2.22263 A48 1.52115 -0.00002 0.00000 -0.00089 -0.00089 1.52027 A49 1.43517 0.00001 0.00000 0.00000 0.00000 1.43517 A50 1.49356 -0.00001 0.00000 -0.00051 -0.00051 1.49305 A51 2.14121 0.00001 0.00000 -0.00051 -0.00051 2.14070 A52 2.07645 0.00000 0.00000 0.00043 0.00043 2.07688 A53 2.07462 0.00000 0.00000 0.00018 0.00018 2.07480 A54 1.98625 0.00000 0.00000 0.00021 0.00021 1.98645 A55 0.93560 -0.00001 0.00000 -0.00060 -0.00060 0.93500 A56 1.03846 -0.00002 0.00000 -0.00063 -0.00063 1.03783 A57 1.90825 0.00001 0.00000 0.00036 0.00036 1.90862 A58 1.67927 0.00000 0.00000 0.00002 0.00002 1.67929 A59 1.03846 -0.00002 0.00000 -0.00063 -0.00063 1.03782 A60 0.95745 -0.00002 0.00000 -0.00059 -0.00059 0.95685 A61 1.51364 0.00002 0.00000 0.00052 0.00052 1.51416 A62 1.86628 -0.00001 0.00000 0.00002 0.00002 1.86630 A63 1.67929 -0.00001 0.00000 0.00002 0.00002 1.67931 A64 1.90818 0.00001 0.00000 0.00038 0.00038 1.90856 A65 1.86628 -0.00001 0.00000 0.00003 0.00003 1.86630 A66 1.51355 0.00002 0.00000 0.00055 0.00055 1.51410 A67 2.06225 0.00001 0.00000 0.00022 0.00022 2.06247 A68 2.10328 -0.00001 0.00000 -0.00002 -0.00002 2.10326 A69 2.06221 0.00001 0.00000 0.00023 0.00023 2.06244 A70 0.85999 -0.00001 0.00000 -0.00053 -0.00053 0.85946 A71 0.85208 0.00000 0.00000 -0.00038 -0.00038 0.85170 A72 1.46232 0.00000 0.00000 -0.00002 -0.00002 1.46231 A73 2.28903 -0.00002 0.00000 -0.00114 -0.00114 2.28790 A74 0.76130 0.00000 0.00000 -0.00040 -0.00040 0.76090 A75 2.14134 0.00000 0.00000 -0.00061 -0.00061 2.14072 A76 1.49347 -0.00001 0.00000 -0.00047 -0.00047 1.49300 A77 2.22307 0.00000 0.00000 -0.00048 -0.00048 2.22259 A78 1.43534 0.00001 0.00000 -0.00008 -0.00008 1.43526 A79 1.52100 -0.00002 0.00000 -0.00085 -0.00085 1.52015 A80 2.07463 0.00000 0.00000 0.00014 0.00014 2.07477 A81 2.07645 0.00000 0.00000 0.00046 0.00046 2.07691 A82 1.98627 0.00000 0.00000 0.00023 0.00023 1.98650 D1 0.31908 -0.00004 0.00000 -0.00174 -0.00174 0.31734 D2 3.10278 -0.00001 0.00000 -0.00035 -0.00035 3.10243 D3 2.34102 -0.00002 0.00000 -0.00119 -0.00119 2.33983 D4 1.98515 -0.00002 0.00000 -0.00101 -0.00101 1.98414 D5 2.87266 -0.00003 0.00000 -0.00014 -0.00014 2.87253 D6 -0.62682 0.00001 0.00000 0.00125 0.00125 -0.62557 D7 -1.38858 -0.00001 0.00000 0.00040 0.00040 -1.38817 D8 -1.74445 -0.00001 0.00000 0.00059 0.00059 -1.74386 D9 -2.02197 -0.00002 0.00000 -0.00054 -0.00054 -2.02251 D10 0.76174 0.00001 0.00000 0.00085 0.00085 0.76258 D11 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D12 -0.35590 0.00000 0.00000 0.00018 0.00018 -0.35572 D13 -1.61075 -0.00001 0.00000 -0.00048 -0.00048 -1.61123 D14 1.17296 0.00002 0.00000 0.00091 0.00091 1.17386 D15 0.41120 0.00001 0.00000 0.00006 0.00006 0.41126 D16 0.05532 0.00001 0.00000 0.00024 0.00024 0.05556 D17 -0.39374 -0.00001 0.00000 -0.00031 -0.00031 -0.39406 D18 -0.85259 -0.00001 0.00000 -0.00031 -0.00031 -0.85289 D19 -2.14266 -0.00001 0.00000 -0.00041 -0.00041 -2.14307 D20 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D21 -2.54918 -0.00001 0.00000 -0.00044 -0.00044 -2.54961 D22 -3.00802 -0.00001 0.00000 -0.00043 -0.00043 -3.00845 D23 1.98509 -0.00001 0.00000 -0.00053 -0.00053 1.98456 D24 -2.15538 0.00000 0.00000 -0.00013 -0.00013 -2.15551 D25 -3.09963 0.00000 0.00000 0.00007 0.00007 -3.09955 D26 2.72471 0.00000 0.00000 0.00008 0.00008 2.72480 D27 1.43464 -0.00001 0.00000 -0.00002 -0.00002 1.43462 D28 -2.70584 0.00001 0.00000 0.00038 0.00038 -2.70545 D29 -2.07108 0.00000 0.00000 -0.00004 -0.00004 -2.07112 D30 -2.52992 0.00000 0.00000 -0.00003 -0.00003 -2.52995 D31 2.46319 0.00000 0.00000 -0.00014 -0.00013 2.46306 D32 -1.67729 0.00001 0.00000 0.00027 0.00027 -1.67702 D33 0.62663 0.00000 0.00000 -0.00113 -0.00113 0.62550 D34 -3.10302 0.00001 0.00000 0.00044 0.00044 -3.10258 D35 -0.76174 -0.00001 0.00000 -0.00085 -0.00085 -0.76259 D36 -1.17303 -0.00002 0.00000 -0.00092 -0.00092 -1.17396 D37 -2.87286 0.00003 0.00000 0.00026 0.00026 -2.87259 D38 -0.31932 0.00004 0.00000 0.00183 0.00183 -0.31749 D39 2.02196 0.00002 0.00000 0.00054 0.00054 2.02250 D40 1.61066 0.00001 0.00000 0.00047 0.00047 1.61113 D41 1.38835 0.00001 0.00000 -0.00028 -0.00028 1.38807 D42 -2.34130 0.00003 0.00000 0.00129 0.00129 -2.34002 D43 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D44 -0.41132 -0.00001 0.00000 -0.00007 -0.00007 -0.41139 D45 1.74421 0.00001 0.00000 -0.00047 -0.00047 1.74374 D46 -1.98544 0.00002 0.00000 0.00109 0.00110 -1.98435 D47 0.35584 0.00000 0.00000 -0.00019 -0.00019 0.35565 D48 -0.05546 -0.00001 0.00000 -0.00026 -0.00026 -0.05572 D49 1.43453 0.00000 0.00000 0.00004 0.00004 1.43457 D50 2.46310 0.00000 0.00000 -0.00007 -0.00007 2.46303 D51 -2.14272 -0.00001 0.00000 -0.00039 -0.00039 -2.14310 D52 1.98496 -0.00001 0.00000 -0.00044 -0.00044 1.98452 D53 -2.70590 0.00001 0.00000 0.00042 0.00042 -2.70548 D54 -1.67733 0.00001 0.00000 0.00031 0.00032 -1.67701 D55 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D56 -2.15546 0.00000 0.00000 -0.00006 -0.00006 -2.15552 D57 -3.09969 0.00000 0.00000 0.00011 0.00011 -3.09958 D58 -2.07112 0.00000 0.00000 0.00001 0.00001 -2.07111 D59 -0.39375 -0.00001 0.00000 -0.00031 -0.00031 -0.39406 D60 -2.54925 -0.00001 0.00000 -0.00037 -0.00037 -2.54962 D61 2.72467 0.00000 0.00000 0.00010 0.00010 2.72477 D62 -2.52995 0.00000 0.00000 0.00000 0.00000 -2.52995 D63 -0.85258 -0.00001 0.00000 -0.00032 -0.00032 -0.85290 D64 -3.00808 -0.00001 0.00000 -0.00038 -0.00038 -3.00846 D65 -0.90286 0.00001 0.00000 -0.00025 -0.00025 -0.90311 D66 1.67726 -0.00001 0.00000 -0.00026 -0.00026 1.67699 D67 2.70580 -0.00001 0.00000 -0.00038 -0.00038 2.70542 D68 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D69 2.15552 0.00000 0.00000 0.00011 0.00011 2.15563 D70 -2.46322 0.00000 0.00000 0.00014 0.00014 -2.46308 D71 -1.43468 0.00001 0.00000 0.00003 0.00002 -1.43466 D72 2.14275 0.00001 0.00000 0.00040 0.00040 2.14315 D73 -1.98496 0.00001 0.00000 0.00051 0.00051 -1.98444 D74 2.07095 0.00000 0.00000 0.00006 0.00006 2.07101 D75 3.09950 0.00000 0.00000 -0.00006 -0.00006 3.09944 D76 0.39375 0.00001 0.00000 0.00031 0.00031 0.39406 D77 2.54922 0.00001 0.00000 0.00043 0.00043 2.54965 D78 2.52979 0.00000 0.00000 0.00005 0.00005 2.52984 D79 -2.72486 0.00000 0.00000 -0.00007 -0.00007 -2.72492 D80 0.85258 0.00001 0.00000 0.00031 0.00031 0.85289 D81 3.00805 0.00001 0.00000 0.00042 0.00042 3.00848 D82 -2.02896 -0.00001 0.00000 -0.00017 -0.00017 -2.02913 D83 0.39374 0.00001 0.00000 0.00031 0.00031 0.39406 D84 0.85256 0.00001 0.00000 0.00032 0.00032 0.85289 D85 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D86 2.14279 0.00001 0.00000 0.00038 0.00038 2.14317 D87 2.54930 0.00001 0.00000 0.00036 0.00036 2.54966 D88 3.00812 0.00001 0.00000 0.00037 0.00037 3.00849 D89 2.15560 0.00000 0.00000 0.00004 0.00004 2.15564 D90 -1.98484 0.00001 0.00000 0.00043 0.00043 -1.98441 D91 2.07100 0.00000 0.00000 0.00001 0.00001 2.07100 D92 2.52981 0.00000 0.00000 0.00002 0.00002 2.52983 D93 1.67729 -0.00001 0.00000 -0.00031 -0.00031 1.67698 D94 -2.46314 0.00000 0.00000 0.00007 0.00007 -2.46307 D95 3.09956 0.00000 0.00000 -0.00009 -0.00009 3.09946 D96 -2.72481 0.00000 0.00000 -0.00008 -0.00008 -2.72490 D97 2.70585 -0.00001 0.00000 -0.00041 -0.00041 2.70544 D98 -1.43458 0.00000 0.00000 -0.00003 -0.00003 -1.43461 D99 -2.02907 -0.00001 0.00000 -0.00016 -0.00016 -2.02922 D100 -0.90278 0.00001 0.00000 -0.00026 -0.00026 -0.90304 D101 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D102 -0.35591 0.00000 0.00000 0.00020 0.00020 -0.35571 D103 -2.02195 -0.00002 0.00000 -0.00054 -0.00054 -2.02249 D104 0.76174 0.00001 0.00000 0.00085 0.00085 0.76259 D105 0.41116 0.00001 0.00000 0.00009 0.00009 0.41125 D106 0.05527 0.00001 0.00000 0.00029 0.00028 0.05556 D107 -1.61077 -0.00001 0.00000 -0.00046 -0.00046 -1.61122 D108 1.17292 0.00002 0.00000 0.00093 0.00093 1.17386 D109 2.34120 -0.00003 0.00000 -0.00127 -0.00127 2.33993 D110 1.98532 -0.00002 0.00000 -0.00108 -0.00108 1.98424 D111 0.31928 -0.00004 0.00000 -0.00182 -0.00182 0.31746 D112 3.10297 -0.00001 0.00000 -0.00043 -0.00043 3.10254 D113 -1.38846 -0.00001 0.00000 0.00029 0.00029 -1.38817 D114 -1.74435 -0.00001 0.00000 0.00049 0.00049 -1.74386 D115 2.87280 -0.00003 0.00000 -0.00025 -0.00025 2.87254 D116 -0.62670 0.00000 0.00000 0.00114 0.00114 -0.62556 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D118 -0.41136 -0.00001 0.00000 -0.00004 -0.00004 -0.41140 D119 1.38847 0.00001 0.00000 -0.00039 -0.00039 1.38808 D120 -2.34111 0.00002 0.00000 0.00121 0.00121 -2.33990 D121 0.35582 0.00000 0.00000 -0.00017 -0.00017 0.35565 D122 -0.05551 -0.00001 0.00000 -0.00022 -0.00022 -0.05573 D123 1.74432 0.00001 0.00000 -0.00057 -0.00057 1.74375 D124 -1.98526 0.00002 0.00000 0.00103 0.00103 -1.98423 D125 -0.76175 -0.00001 0.00000 -0.00085 -0.00085 -0.76260 D126 -1.17309 -0.00002 0.00000 -0.00089 -0.00089 -1.17398 D127 0.62674 0.00000 0.00000 -0.00124 -0.00124 0.62550 D128 -3.10284 0.00001 0.00000 0.00036 0.00036 -3.10248 D129 2.02195 0.00002 0.00000 0.00054 0.00054 2.02249 D130 1.61061 0.00001 0.00000 0.00050 0.00050 1.61111 D131 -2.87274 0.00003 0.00000 0.00015 0.00015 -2.87259 D132 -0.31914 0.00004 0.00000 0.00175 0.00175 -0.31739 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001946 0.001800 NO RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-1.314983D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982128 1.206230 -0.235549 2 6 0 1.406283 -0.000052 0.307774 3 1 0 1.296293 2.125666 0.226711 4 1 0 0.850492 1.278326 -1.299231 5 1 0 1.775335 -0.000068 1.318375 6 6 0 0.982053 -1.206283 -0.235590 7 1 0 0.850350 -1.278332 -1.299275 8 1 0 1.296280 -2.125754 0.226561 9 6 0 -0.982065 1.206294 0.235540 10 6 0 -1.406280 0.000034 -0.307776 11 1 0 -1.296267 2.125736 -0.226686 12 1 0 -0.850421 1.278410 1.299228 13 1 0 -1.775318 0.000000 -1.318382 14 6 0 -0.982119 -1.206219 0.235600 15 1 0 -0.850437 -1.278246 1.299281 16 1 0 -1.296299 -2.125684 -0.226590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389325 0.000000 3 H 1.075986 2.130105 0.000000 4 H 1.074219 2.127351 1.801450 0.000000 5 H 2.121087 1.075878 2.437202 3.056384 0.000000 6 C 2.412513 1.389320 3.378514 2.705906 2.121098 7 H 2.705906 2.127361 3.756953 2.556658 3.056410 8 H 3.378513 2.130095 4.251419 3.756931 2.437230 9 C 2.019895 2.676694 2.456875 2.391438 3.198608 10 C 2.676680 2.879134 3.479639 2.776695 3.573099 11 H 2.456960 3.479712 2.631907 2.545001 4.042399 12 H 2.391440 2.776717 2.544900 3.105655 2.920525 13 H 3.198597 3.573089 4.042345 2.920507 4.422626 14 C 3.146451 2.676660 4.036421 3.447772 3.198555 15 H 3.447697 2.776626 4.164790 4.022622 2.920408 16 H 4.036453 3.479627 5.000099 4.164920 4.042288 6 7 8 9 10 6 C 0.000000 7 H 1.074226 0.000000 8 H 1.075987 1.801430 0.000000 9 C 3.146467 3.447719 4.036518 0.000000 10 C 2.676667 2.776629 3.479701 1.389322 0.000000 11 H 4.036480 4.164864 5.000189 1.075987 2.130091 12 H 3.447801 4.022657 4.165005 1.074226 2.127366 13 H 3.198539 2.920382 4.042325 2.121101 1.075878 14 C 2.019899 2.391440 2.456975 2.412513 1.389322 15 H 2.391449 3.105667 2.545072 2.705884 2.127344 16 H 2.456882 2.544948 2.631884 3.378518 2.130108 11 12 13 14 15 11 H 0.000000 12 H 1.801430 0.000000 13 H 2.437220 3.056411 0.000000 14 C 3.378508 2.705925 2.121082 0.000000 15 H 3.756918 2.556656 3.056383 1.074218 0.000000 16 H 4.251419 3.756965 2.437212 1.075986 1.801451 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 -0.976556 1.206436 0.256700 2 6 0 -1.412599 0.000248 -0.277341 3 1 0 -1.300432 2.125942 -0.198667 4 1 0 -0.821972 1.278497 1.317293 5 1 0 -1.803384 0.000318 -1.279739 6 6 0 -0.976995 -1.206077 0.256734 7 1 0 -0.822373 -1.278162 1.317327 8 1 0 -1.301322 -2.125478 -0.198527 9 6 0 0.977008 1.206085 -0.256685 10 6 0 1.412597 -0.000269 0.277343 11 1 0 1.301312 2.125457 0.198652 12 1 0 0.822445 1.278236 -1.317283 13 1 0 1.803367 -0.000388 1.279746 14 6 0 0.976547 -1.206428 -0.256752 15 1 0 0.821916 -1.278420 -1.317342 16 1 0 1.300436 -2.125963 0.198546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904617 4.0348238 2.4718524 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7686130792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321997 A.U. after 8 cycles Convg = 0.2168D-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 0.000032064 -0.000035496 -0.000068757 2 6 -0.000168096 0.000007044 0.000093400 3 1 -0.000020619 0.000012635 0.000004091 4 1 0.000053145 -0.000002101 -0.000027250 5 1 0.000088291 -0.000002441 -0.000037957 6 6 0.000041683 0.000034237 -0.000075817 7 1 0.000054213 0.000006197 -0.000023036 8 1 -0.000029297 -0.000013355 0.000009716 9 6 -0.000039831 -0.000033545 0.000075360 10 6 0.000168051 -0.000006640 -0.000093765 11 1 0.000028357 0.000013280 -0.000008499 12 1 -0.000053358 -0.000006991 0.000022756 13 1 -0.000088702 0.000002571 0.000038115 14 6 -0.000033569 0.000036219 0.000069032 15 1 -0.000053611 0.000001076 0.000027674 16 1 0.000021277 -0.000012688 -0.000005064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168096 RMS 0.000054295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027130 RMS 0.000007951 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 0.00798 0.01741 0.01808 0.01895 Eigenvalues --- 0.02044 0.02411 0.03239 0.03708 0.03893 Eigenvalues --- 0.04019 0.04158 0.04188 0.04469 0.04944 Eigenvalues --- 0.04962 0.05170 0.05271 0.05787 0.05981 Eigenvalues --- 0.06116 0.06818 0.06847 0.09625 0.10138 Eigenvalues --- 0.10211 0.10576 0.11436 0.24788 0.24889 Eigenvalues --- 0.25054 0.25910 0.26975 0.27554 0.27748 Eigenvalues --- 0.28228 0.31676 0.32345 0.32418 0.33066 Eigenvalues --- 0.36482 0.36483 Eigenvectors required to have negative eigenvalues: R20 R4 R6 R25 R14 1 0.31409 -0.31403 -0.23610 0.23588 -0.23560 R22 R7 R24 R15 R21 1 0.23539 -0.16361 0.16340 -0.16056 0.16028 RFO step: Lambda0=5.747347043D-12 Lambda=-5.90076470D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018103 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62544 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R2 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R3 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 R4 3.81705 0.00001 0.00000 0.00152 0.00152 3.81856 R5 5.05819 -0.00001 0.00000 0.00066 0.00066 5.05885 R6 4.64298 0.00000 0.00000 0.00069 0.00069 4.64367 R7 4.51917 0.00003 0.00000 0.00167 0.00167 4.52083 R8 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R9 2.62543 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R10 5.05822 -0.00001 0.00000 0.00065 0.00065 5.05887 R11 5.24723 0.00000 0.00000 0.00074 0.00074 5.24798 R12 5.05815 -0.00001 0.00000 0.00066 0.00066 5.05881 R13 5.24706 0.00000 0.00000 0.00073 0.00073 5.24779 R14 4.64282 0.00000 0.00000 0.00076 0.00076 4.64358 R15 4.51916 0.00003 0.00000 0.00163 0.00163 4.52079 R16 5.24719 0.00000 0.00000 0.00070 0.00070 5.24790 R17 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R18 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R19 5.05817 -0.00001 0.00000 0.00066 0.00066 5.05882 R20 3.81706 0.00001 0.00000 0.00151 0.00151 3.81856 R21 4.51918 0.00003 0.00000 0.00163 0.00163 4.52081 R22 4.64283 0.00000 0.00000 0.00075 0.00075 4.64358 R23 5.24707 0.00000 0.00000 0.00077 0.00077 5.24784 R24 4.51917 0.00003 0.00000 0.00167 0.00167 4.52084 R25 4.64301 0.00000 0.00000 0.00067 0.00067 4.64368 R26 2.62544 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R27 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R28 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R29 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R30 2.62544 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R31 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 R32 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 A1 2.07690 0.00000 0.00000 0.00014 0.00014 2.07704 A2 2.07478 0.00000 0.00000 0.00007 0.00007 2.07485 A3 1.46229 0.00000 0.00000 -0.00011 -0.00011 1.46218 A4 2.22262 0.00000 0.00000 -0.00032 -0.00032 2.22230 A5 1.98650 0.00000 0.00000 0.00009 0.00009 1.98659 A6 2.28788 -0.00001 0.00000 -0.00044 -0.00044 2.28745 A7 1.52019 -0.00001 0.00000 -0.00036 -0.00036 1.51983 A8 1.49295 0.00000 0.00000 -0.00019 -0.00019 1.49276 A9 1.43520 0.00001 0.00000 0.00021 0.00021 1.43541 A10 2.14071 0.00001 0.00000 -0.00002 -0.00002 2.14068 A11 0.85170 0.00000 0.00000 -0.00011 -0.00011 0.85159 A12 0.85946 0.00000 0.00000 -0.00020 -0.00020 0.85926 A13 0.76090 0.00000 0.00000 -0.00016 -0.00016 0.76074 A14 2.06244 0.00000 0.00000 0.00020 0.00020 2.06264 A15 2.10326 0.00000 0.00000 -0.00004 -0.00004 2.10322 A16 1.67930 0.00000 0.00000 0.00011 0.00011 1.67941 A17 1.86629 0.00000 0.00000 0.00011 0.00011 1.86640 A18 2.06247 0.00000 0.00000 0.00017 0.00017 2.06264 A19 1.90861 0.00001 0.00000 0.00031 0.00031 1.90892 A20 1.51416 0.00001 0.00000 0.00037 0.00037 1.51453 A21 1.90859 0.00001 0.00000 0.00030 0.00030 1.90889 A22 1.51413 0.00001 0.00000 0.00036 0.00036 1.51449 A23 1.67929 0.00000 0.00000 0.00011 0.00011 1.67940 A24 1.86631 0.00000 0.00000 0.00010 0.00010 1.86641 A25 0.93500 0.00000 0.00000 -0.00019 -0.00019 0.93481 A26 1.03782 0.00000 0.00000 -0.00024 -0.00024 1.03758 A27 1.03783 -0.00001 0.00000 -0.00025 -0.00025 1.03758 A28 0.95685 -0.00001 0.00000 -0.00028 -0.00028 0.95657 A29 2.07480 0.00000 0.00000 0.00007 0.00007 2.07486 A30 2.07689 0.00000 0.00000 0.00013 0.00013 2.07703 A31 1.46230 0.00000 0.00000 -0.00011 -0.00011 1.46219 A32 2.22261 0.00000 0.00000 -0.00032 -0.00032 2.22228 A33 1.98645 0.00000 0.00000 0.00010 0.00010 1.98655 A34 2.14070 0.00001 0.00000 0.00001 0.00001 2.14072 A35 1.43522 0.00001 0.00000 0.00024 0.00024 1.43545 A36 2.28800 -0.00001 0.00000 -0.00049 -0.00049 2.28751 A37 1.49311 0.00000 0.00000 -0.00025 -0.00025 1.49286 A38 1.52024 -0.00001 0.00000 -0.00040 -0.00040 1.51984 A39 0.85945 0.00000 0.00000 -0.00020 -0.00020 0.85925 A40 0.85172 0.00000 0.00000 -0.00012 -0.00012 0.85160 A41 0.76092 0.00000 0.00000 -0.00017 -0.00017 0.76076 A42 0.85171 0.00000 0.00000 -0.00012 -0.00012 0.85159 A43 0.85945 0.00000 0.00000 -0.00020 -0.00020 0.85925 A44 1.46228 0.00000 0.00000 -0.00011 -0.00011 1.46218 A45 2.28798 -0.00001 0.00000 -0.00048 -0.00048 2.28749 A46 0.76093 0.00000 0.00000 -0.00017 -0.00017 0.76076 A47 2.22263 0.00000 0.00000 -0.00033 -0.00033 2.22230 A48 1.52027 -0.00001 0.00000 -0.00040 -0.00040 1.51987 A49 1.43517 0.00001 0.00000 0.00024 0.00024 1.43541 A50 1.49305 0.00000 0.00000 -0.00024 -0.00024 1.49281 A51 2.14070 0.00001 0.00000 0.00001 0.00001 2.14071 A52 2.07688 0.00000 0.00000 0.00014 0.00014 2.07702 A53 2.07480 0.00000 0.00000 0.00007 0.00007 2.07487 A54 1.98645 0.00000 0.00000 0.00010 0.00010 1.98656 A55 0.93500 0.00000 0.00000 -0.00019 -0.00019 0.93481 A56 1.03783 -0.00001 0.00000 -0.00025 -0.00025 1.03759 A57 1.90862 0.00001 0.00000 0.00030 0.00030 1.90892 A58 1.67929 0.00000 0.00000 0.00011 0.00011 1.67940 A59 1.03782 0.00000 0.00000 -0.00024 -0.00024 1.03758 A60 0.95685 -0.00001 0.00000 -0.00029 -0.00029 0.95657 A61 1.51416 0.00001 0.00000 0.00035 0.00035 1.51452 A62 1.86630 0.00000 0.00000 0.00011 0.00011 1.86640 A63 1.67931 0.00000 0.00000 0.00011 0.00011 1.67942 A64 1.90856 0.00001 0.00000 0.00032 0.00032 1.90888 A65 1.86630 0.00000 0.00000 0.00010 0.00010 1.86641 A66 1.51410 0.00001 0.00000 0.00038 0.00038 1.51448 A67 2.06247 0.00000 0.00000 0.00017 0.00017 2.06264 A68 2.10326 0.00000 0.00000 -0.00004 -0.00004 2.10322 A69 2.06244 0.00001 0.00000 0.00020 0.00020 2.06264 A70 0.85946 0.00000 0.00000 -0.00020 -0.00020 0.85926 A71 0.85170 0.00000 0.00000 -0.00011 -0.00011 0.85159 A72 1.46231 0.00000 0.00000 -0.00011 -0.00011 1.46220 A73 2.28790 -0.00001 0.00000 -0.00044 -0.00044 2.28745 A74 0.76090 0.00000 0.00000 -0.00016 -0.00016 0.76074 A75 2.14072 0.00001 0.00000 -0.00002 -0.00002 2.14070 A76 1.49300 0.00000 0.00000 -0.00020 -0.00020 1.49280 A77 2.22259 0.00000 0.00000 -0.00031 -0.00031 2.22228 A78 1.43526 0.00001 0.00000 0.00020 0.00020 1.43546 A79 1.52015 -0.00001 0.00000 -0.00036 -0.00036 1.51979 A80 2.07477 0.00000 0.00000 0.00007 0.00007 2.07484 A81 2.07691 0.00000 0.00000 0.00013 0.00013 2.07705 A82 1.98650 0.00000 0.00000 0.00009 0.00009 1.98659 D1 0.31734 -0.00002 0.00000 -0.00105 -0.00105 0.31629 D2 3.10243 0.00000 0.00000 0.00000 0.00000 3.10243 D3 2.33983 -0.00001 0.00000 -0.00055 -0.00055 2.33928 D4 1.98414 -0.00001 0.00000 -0.00050 -0.00050 1.98364 D5 2.87253 -0.00002 0.00000 -0.00048 -0.00048 2.87204 D6 -0.62557 0.00000 0.00000 0.00057 0.00057 -0.62499 D7 -1.38817 -0.00001 0.00000 0.00003 0.00003 -1.38814 D8 -1.74386 -0.00001 0.00000 0.00008 0.00008 -1.74379 D9 -2.02251 -0.00001 0.00000 -0.00051 -0.00051 -2.02302 D10 0.76258 0.00001 0.00000 0.00055 0.00055 0.76313 D11 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D12 -0.35572 0.00000 0.00000 0.00005 0.00005 -0.35566 D13 -1.61123 -0.00001 0.00000 -0.00036 -0.00036 -1.61159 D14 1.17386 0.00001 0.00000 0.00070 0.00070 1.17456 D15 0.41126 0.00000 0.00000 0.00015 0.00015 0.41141 D16 0.05556 0.00000 0.00000 0.00020 0.00020 0.05576 D17 -0.39406 -0.00001 0.00000 -0.00024 -0.00024 -0.39429 D18 -0.85289 -0.00001 0.00000 -0.00025 -0.00025 -0.85315 D19 -2.14307 -0.00001 0.00000 -0.00039 -0.00039 -2.14345 D20 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D21 -2.54961 0.00000 0.00000 -0.00012 -0.00012 -2.54974 D22 -3.00845 0.00000 0.00000 -0.00014 -0.00014 -3.00859 D23 1.98456 -0.00001 0.00000 -0.00028 -0.00028 1.98429 D24 -2.15551 0.00000 0.00000 0.00011 0.00011 -2.15541 D25 -3.09955 0.00000 0.00000 0.00008 0.00008 -3.09947 D26 2.72480 0.00000 0.00000 0.00006 0.00006 2.72486 D27 1.43462 0.00000 0.00000 -0.00007 -0.00007 1.43456 D28 -2.70545 0.00001 0.00000 0.00031 0.00031 -2.70514 D29 -2.07112 0.00000 0.00000 0.00000 0.00000 -2.07111 D30 -2.52995 0.00000 0.00000 -0.00001 -0.00001 -2.52997 D31 2.46306 0.00000 0.00000 -0.00015 -0.00015 2.46291 D32 -1.67702 0.00001 0.00000 0.00023 0.00023 -1.67679 D33 0.62550 0.00000 0.00000 -0.00053 -0.00053 0.62497 D34 -3.10258 0.00000 0.00000 0.00006 0.00006 -3.10252 D35 -0.76259 -0.00001 0.00000 -0.00055 -0.00055 -0.76314 D36 -1.17396 -0.00001 0.00000 -0.00069 -0.00069 -1.17465 D37 -2.87259 0.00002 0.00000 0.00053 0.00053 -2.87206 D38 -0.31749 0.00002 0.00000 0.00112 0.00112 -0.31637 D39 2.02250 0.00001 0.00000 0.00051 0.00051 2.02301 D40 1.61113 0.00001 0.00000 0.00037 0.00037 1.61150 D41 1.38807 0.00001 0.00000 0.00002 0.00002 1.38809 D42 -2.34002 0.00001 0.00000 0.00061 0.00061 -2.33940 D43 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D44 -0.41139 0.00000 0.00000 -0.00014 -0.00014 -0.41153 D45 1.74374 0.00001 0.00000 -0.00003 -0.00003 1.74371 D46 -1.98435 0.00001 0.00000 0.00056 0.00056 -1.98378 D47 0.35565 0.00000 0.00000 -0.00005 -0.00005 0.35560 D48 -0.05572 0.00000 0.00000 -0.00019 -0.00019 -0.05591 D49 1.43457 0.00000 0.00000 -0.00003 -0.00003 1.43454 D50 2.46303 0.00000 0.00000 -0.00011 -0.00011 2.46292 D51 -2.14310 -0.00001 0.00000 -0.00036 -0.00036 -2.14346 D52 1.98452 -0.00001 0.00000 -0.00023 -0.00023 1.98429 D53 -2.70548 0.00001 0.00000 0.00033 0.00033 -2.70515 D54 -1.67701 0.00001 0.00000 0.00024 0.00024 -1.67677 D55 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D56 -2.15552 0.00000 0.00000 0.00012 0.00012 -2.15540 D57 -3.09958 0.00000 0.00000 0.00010 0.00010 -3.09948 D58 -2.07111 0.00000 0.00000 0.00001 0.00001 -2.07110 D59 -0.39406 0.00000 0.00000 -0.00023 -0.00023 -0.39430 D60 -2.54962 0.00000 0.00000 -0.00011 -0.00011 -2.54973 D61 2.72477 0.00000 0.00000 0.00008 0.00008 2.72485 D62 -2.52995 0.00000 0.00000 -0.00001 -0.00001 -2.52996 D63 -0.85290 -0.00001 0.00000 -0.00026 -0.00026 -0.85316 D64 -3.00846 0.00000 0.00000 -0.00013 -0.00013 -3.00859 D65 -0.90311 0.00001 0.00000 0.00004 0.00004 -0.90307 D66 1.67699 -0.00001 0.00000 -0.00023 -0.00023 1.67676 D67 2.70542 -0.00001 0.00000 -0.00031 -0.00031 2.70511 D68 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D69 2.15563 0.00000 0.00000 -0.00012 -0.00012 2.15551 D70 -2.46308 0.00000 0.00000 0.00015 0.00015 -2.46293 D71 -1.43466 0.00000 0.00000 0.00008 0.00008 -1.43458 D72 2.14315 0.00001 0.00000 0.00038 0.00038 2.14353 D73 -1.98444 0.00001 0.00000 0.00026 0.00026 -1.98419 D74 2.07101 0.00000 0.00000 0.00001 0.00001 2.07102 D75 3.09944 0.00000 0.00000 -0.00007 -0.00007 3.09937 D76 0.39406 0.00001 0.00000 0.00024 0.00024 0.39429 D77 2.54965 0.00000 0.00000 0.00012 0.00012 2.54977 D78 2.52984 0.00000 0.00000 0.00003 0.00003 2.52987 D79 -2.72492 0.00000 0.00000 -0.00005 -0.00005 -2.72497 D80 0.85289 0.00001 0.00000 0.00026 0.00026 0.85314 D81 3.00848 0.00000 0.00000 0.00014 0.00014 3.00861 D82 -2.02913 0.00000 0.00000 -0.00010 -0.00010 -2.02923 D83 0.39406 0.00000 0.00000 0.00023 0.00023 0.39429 D84 0.85289 0.00001 0.00000 0.00026 0.00026 0.85315 D85 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D86 2.14317 0.00001 0.00000 0.00035 0.00035 2.14352 D87 2.54966 0.00000 0.00000 0.00010 0.00010 2.54976 D88 3.00849 0.00000 0.00000 0.00012 0.00012 3.00861 D89 2.15564 0.00000 0.00000 -0.00014 -0.00014 2.15550 D90 -1.98441 0.00001 0.00000 0.00022 0.00022 -1.98419 D91 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 D92 2.52983 0.00000 0.00000 0.00002 0.00002 2.52986 D93 1.67698 -0.00001 0.00000 -0.00024 -0.00024 1.67674 D94 -2.46307 0.00000 0.00000 0.00012 0.00012 -2.46295 D95 3.09946 0.00000 0.00000 -0.00008 -0.00008 3.09938 D96 -2.72490 0.00000 0.00000 -0.00006 -0.00006 -2.72495 D97 2.70544 -0.00001 0.00000 -0.00032 -0.00032 2.70512 D98 -1.43461 0.00000 0.00000 0.00004 0.00004 -1.43457 D99 -2.02922 0.00000 0.00000 -0.00009 -0.00009 -2.02931 D100 -0.90304 0.00001 0.00000 0.00003 0.00003 -0.90300 D101 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D102 -0.35571 0.00000 0.00000 0.00006 0.00006 -0.35565 D103 -2.02249 -0.00001 0.00000 -0.00051 -0.00051 -2.02300 D104 0.76259 0.00001 0.00000 0.00055 0.00055 0.76314 D105 0.41125 0.00000 0.00000 0.00016 0.00016 0.41141 D106 0.05556 0.00000 0.00000 0.00021 0.00021 0.05577 D107 -1.61122 -0.00001 0.00000 -0.00035 -0.00035 -1.61158 D108 1.17386 0.00001 0.00000 0.00071 0.00071 1.17456 D109 2.33993 -0.00001 0.00000 -0.00060 -0.00060 2.33933 D110 1.98424 -0.00001 0.00000 -0.00055 -0.00055 1.98369 D111 0.31746 -0.00002 0.00000 -0.00111 -0.00111 0.31634 D112 3.10254 0.00000 0.00000 -0.00005 -0.00005 3.10248 D113 -1.38817 -0.00001 0.00000 0.00000 0.00000 -1.38817 D114 -1.74386 -0.00001 0.00000 0.00005 0.00005 -1.74381 D115 2.87254 -0.00002 0.00000 -0.00052 -0.00052 2.87203 D116 -0.62556 0.00000 0.00000 0.00054 0.00054 -0.62502 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D118 -0.41140 0.00000 0.00000 -0.00013 -0.00013 -0.41153 D119 1.38808 0.00001 0.00000 -0.00001 -0.00001 1.38807 D120 -2.33990 0.00001 0.00000 0.00056 0.00056 -2.33934 D121 0.35565 0.00000 0.00000 -0.00004 -0.00004 0.35560 D122 -0.05573 0.00000 0.00000 -0.00018 -0.00018 -0.05591 D123 1.74375 0.00001 0.00000 -0.00006 -0.00006 1.74369 D124 -1.98423 0.00001 0.00000 0.00051 0.00051 -1.98372 D125 -0.76260 -0.00001 0.00000 -0.00055 -0.00055 -0.76315 D126 -1.17398 -0.00001 0.00000 -0.00068 -0.00068 -1.17466 D127 0.62550 0.00000 0.00000 -0.00056 -0.00056 0.62494 D128 -3.10248 0.00000 0.00000 0.00001 0.00001 -3.10247 D129 2.02249 0.00001 0.00000 0.00051 0.00051 2.02300 D130 1.61111 0.00001 0.00000 0.00037 0.00037 1.61148 D131 -2.87259 0.00002 0.00000 0.00050 0.00050 -2.87210 D132 -0.31739 0.00002 0.00000 0.00106 0.00106 -0.31633 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000941 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-2.950432D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0199 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6767 -DE/DX = 0.0 ! ! R6 R(1,11) 2.457 -DE/DX = 0.0 ! ! R7 R(1,12) 2.3914 -DE/DX = 0.0 ! ! R8 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R9 R(2,6) 1.3893 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6767 -DE/DX = 0.0 ! ! R11 R(2,12) 2.7767 -DE/DX = 0.0 ! ! R12 R(2,14) 2.6767 -DE/DX = 0.0 ! ! R13 R(2,15) 2.7766 -DE/DX = 0.0 ! ! R14 R(3,9) 2.4569 -DE/DX = 0.0 ! ! R15 R(4,9) 2.3914 -DE/DX = 0.0 ! ! R16 R(4,10) 2.7767 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,10) 2.6767 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0199 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3914 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4569 -DE/DX = 0.0 ! ! R23 R(7,10) 2.7766 -DE/DX = 0.0 ! ! R24 R(7,14) 2.3914 -DE/DX = 0.0 ! ! R25 R(8,14) 2.457 -DE/DX = 0.0 ! ! R26 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R27 R(9,11) 1.076 -DE/DX = 0.0 ! ! R28 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R29 R(10,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(10,14) 1.3893 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9978 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8761 -DE/DX = 0.0 ! ! A3 A(2,1,10) 83.7831 -DE/DX = 0.0 ! ! A4 A(2,1,11) 127.3466 -DE/DX = 0.0 ! ! A5 A(3,1,4) 113.8178 -DE/DX = 0.0 ! ! A6 A(3,1,10) 131.0861 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.1004 -DE/DX = 0.0 ! ! A8 A(3,1,12) 85.5397 -DE/DX = 0.0 ! ! A9 A(4,1,11) 82.231 -DE/DX = 0.0 ! ! A10 A(4,1,12) 122.6535 -DE/DX = 0.0 ! ! A11 A(10,1,11) 48.7986 -DE/DX = 0.0 ! ! A12 A(10,1,12) 49.2433 -DE/DX = 0.0 ! ! A13 A(11,1,12) 43.5965 -DE/DX = 0.0 ! ! A14 A(1,2,5) 118.1693 -DE/DX = 0.0 ! ! A15 A(1,2,6) 120.5081 -DE/DX = 0.0 ! ! A16 A(1,2,14) 96.2169 -DE/DX = 0.0 ! ! A17 A(1,2,15) 106.9303 -DE/DX = 0.0 ! ! A18 A(5,2,6) 118.1708 -DE/DX = 0.0 ! ! A19 A(5,2,9) 109.3554 -DE/DX = 0.0 ! ! A20 A(5,2,12) 86.755 -DE/DX = 0.0 ! ! A21 A(5,2,14) 109.354 -DE/DX = 0.0 ! ! A22 A(5,2,15) 86.7533 -DE/DX = 0.0 ! ! A23 A(6,2,9) 96.2163 -DE/DX = 0.0 ! ! A24 A(6,2,12) 106.9315 -DE/DX = 0.0 ! ! A25 A(9,2,14) 53.5714 -DE/DX = 0.0 ! ! A26 A(9,2,15) 59.4629 -DE/DX = 0.0 ! ! A27 A(12,2,14) 59.4631 -DE/DX = 0.0 ! ! A28 A(12,2,15) 54.8235 -DE/DX = 0.0 ! ! A29 A(2,6,7) 118.877 -DE/DX = 0.0 ! ! A30 A(2,6,8) 118.9972 -DE/DX = 0.0 ! ! A31 A(2,6,10) 83.7837 -DE/DX = 0.0 ! ! A32 A(2,6,16) 127.3461 -DE/DX = 0.0 ! ! A33 A(7,6,8) 113.8153 -DE/DX = 0.0 ! ! A34 A(7,6,15) 122.6532 -DE/DX = 0.0 ! ! A35 A(7,6,16) 82.2318 -DE/DX = 0.0 ! ! A36 A(8,6,10) 131.0929 -DE/DX = 0.0 ! ! A37 A(8,6,15) 85.549 -DE/DX = 0.0 ! ! A38 A(8,6,16) 87.1031 -DE/DX = 0.0 ! ! A39 A(10,6,15) 49.2429 -DE/DX = 0.0 ! ! A40 A(10,6,16) 48.7998 -DE/DX = 0.0 ! ! A41 A(15,6,16) 43.5978 -DE/DX = 0.0 ! ! A42 A(2,9,3) 48.7994 -DE/DX = 0.0 ! ! A43 A(2,9,4) 49.2428 -DE/DX = 0.0 ! ! A44 A(2,9,10) 83.7826 -DE/DX = 0.0 ! ! A45 A(2,9,11) 131.0915 -DE/DX = 0.0 ! ! A46 A(3,9,4) 43.5979 -DE/DX = 0.0 ! ! A47 A(3,9,10) 127.3474 -DE/DX = 0.0 ! ! A48 A(3,9,11) 87.1048 -DE/DX = 0.0 ! ! A49 A(3,9,12) 82.2295 -DE/DX = 0.0 ! ! A50 A(4,9,11) 85.5456 -DE/DX = 0.0 ! ! A51 A(4,9,12) 122.6531 -DE/DX = 0.0 ! ! A52 A(10,9,11) 118.9966 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8773 -DE/DX = 0.0 ! ! A54 A(11,9,12) 113.8152 -DE/DX = 0.0 ! ! A55 A(1,10,6) 53.5714 -DE/DX = 0.0 ! ! A56 A(1,10,7) 59.4635 -DE/DX = 0.0 ! ! A57 A(1,10,13) 109.3556 -DE/DX = 0.0 ! ! A58 A(1,10,14) 96.2161 -DE/DX = 0.0 ! ! A59 A(4,10,6) 59.4628 -DE/DX = 0.0 ! ! A60 A(4,10,7) 54.8237 -DE/DX = 0.0 ! ! A61 A(4,10,13) 86.7552 -DE/DX = 0.0 ! ! A62 A(4,10,14) 106.9309 -DE/DX = 0.0 ! ! A63 A(6,10,9) 96.2174 -DE/DX = 0.0 ! ! A64 A(6,10,13) 109.3525 -DE/DX = 0.0 ! ! A65 A(7,10,9) 106.9314 -DE/DX = 0.0 ! ! A66 A(7,10,13) 86.7516 -DE/DX = 0.0 ! ! A67 A(9,10,13) 118.1708 -DE/DX = 0.0 ! ! A68 A(9,10,14) 120.5081 -DE/DX = 0.0 ! ! A69 A(13,10,14) 118.1691 -DE/DX = 0.0 ! ! A70 A(2,14,7) 49.2435 -DE/DX = 0.0 ! ! A71 A(2,14,8) 48.7988 -DE/DX = 0.0 ! ! A72 A(2,14,10) 83.784 -DE/DX = 0.0 ! ! A73 A(2,14,16) 131.0869 -DE/DX = 0.0 ! ! A74 A(7,14,8) 43.5964 -DE/DX = 0.0 ! ! A75 A(7,14,15) 122.6545 -DE/DX = 0.0 ! ! A76 A(7,14,16) 85.5425 -DE/DX = 0.0 ! ! A77 A(8,14,10) 127.3449 -DE/DX = 0.0 ! ! A78 A(8,14,15) 82.2341 -DE/DX = 0.0 ! ! A79 A(8,14,16) 87.0983 -DE/DX = 0.0 ! ! A80 A(10,14,15) 118.8758 -DE/DX = 0.0 ! ! A81 A(10,14,16) 118.9984 -DE/DX = 0.0 ! ! A82 A(15,14,16) 113.818 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 18.1822 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 177.7564 -DE/DX = 0.0 ! ! D3 D(3,1,2,14) 134.0623 -DE/DX = 0.0 ! ! D4 D(3,1,2,15) 113.6826 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) 164.5836 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) -35.8423 -DE/DX = 0.0 ! ! D7 D(4,1,2,14) -79.5363 -DE/DX = 0.0 ! ! D8 D(4,1,2,15) -99.9161 -DE/DX = 0.0 ! ! D9 D(10,1,2,5) -115.8813 -DE/DX = 0.0 ! ! D10 D(10,1,2,6) 43.6928 -DE/DX = 0.0 ! ! D11 D(10,1,2,14) -0.0012 -DE/DX = 0.0 ! ! D12 D(10,1,2,15) -20.381 -DE/DX = 0.0 ! ! D13 D(11,1,2,5) -92.3169 -DE/DX = 0.0 ! ! D14 D(11,1,2,6) 67.2573 -DE/DX = 0.0 ! ! D15 D(11,1,2,14) 23.5632 -DE/DX = 0.0 ! ! D16 D(11,1,2,15) 3.1835 -DE/DX = 0.0 ! ! D17 D(2,1,10,6) -22.5778 -DE/DX = 0.0 ! ! D18 D(2,1,10,7) -48.8671 -DE/DX = 0.0 ! ! D19 D(2,1,10,13) -122.7886 -DE/DX = 0.0 ! ! D20 D(2,1,10,14) 0.0024 -DE/DX = 0.0 ! ! D21 D(3,1,10,6) -146.082 -DE/DX = 0.0 ! ! D22 D(3,1,10,7) -172.3714 -DE/DX = 0.0 ! ! D23 D(3,1,10,13) 113.7072 -DE/DX = 0.0 ! ! D24 D(3,1,10,14) -123.5018 -DE/DX = 0.0 ! ! D25 D(11,1,10,6) -177.5912 -DE/DX = 0.0 ! ! D26 D(11,1,10,7) 156.1194 -DE/DX = 0.0 ! ! D27 D(11,1,10,13) 82.198 -DE/DX = 0.0 ! ! D28 D(11,1,10,14) -155.0111 -DE/DX = 0.0 ! ! D29 D(12,1,10,6) -118.6663 -DE/DX = 0.0 ! ! D30 D(12,1,10,7) -144.9557 -DE/DX = 0.0 ! ! D31 D(12,1,10,13) 141.1229 -DE/DX = 0.0 ! ! D32 D(12,1,10,14) -96.0861 -DE/DX = 0.0 ! ! D33 D(1,2,6,7) 35.8386 -DE/DX = 0.0 ! ! D34 D(1,2,6,8) -177.765 -DE/DX = 0.0 ! ! D35 D(1,2,6,10) -43.693 -DE/DX = 0.0 ! ! D36 D(1,2,6,16) -67.2627 -DE/DX = 0.0 ! ! D37 D(5,2,6,7) -164.5875 -DE/DX = 0.0 ! ! D38 D(5,2,6,8) -18.1911 -DE/DX = 0.0 ! ! D39 D(5,2,6,10) 115.8808 -DE/DX = 0.0 ! ! D40 D(5,2,6,16) 92.3112 -DE/DX = 0.0 ! ! D41 D(9,2,6,7) 79.5305 -DE/DX = 0.0 ! ! D42 D(9,2,6,8) -134.073 -DE/DX = 0.0 ! ! D43 D(9,2,6,10) -0.0011 -DE/DX = 0.0 ! ! D44 D(9,2,6,16) -23.5707 -DE/DX = 0.0 ! ! D45 D(12,2,6,7) 99.9088 -DE/DX = 0.0 ! ! D46 D(12,2,6,8) -113.6948 -DE/DX = 0.0 ! ! D47 D(12,2,6,10) 20.3771 -DE/DX = 0.0 ! ! D48 D(12,2,6,16) -3.1925 -DE/DX = 0.0 ! ! D49 D(5,2,9,3) 82.1946 -DE/DX = 0.0 ! ! D50 D(5,2,9,4) 141.1213 -DE/DX = 0.0 ! ! D51 D(5,2,9,10) -122.7908 -DE/DX = 0.0 ! ! D52 D(5,2,9,11) 113.7046 -DE/DX = 0.0 ! ! D53 D(6,2,9,3) -155.0125 -DE/DX = 0.0 ! ! D54 D(6,2,9,4) -96.0857 -DE/DX = 0.0 ! ! D55 D(6,2,9,10) 0.0021 -DE/DX = 0.0 ! ! D56 D(6,2,9,11) -123.5024 -DE/DX = 0.0 ! ! D57 D(14,2,9,3) -177.5926 -DE/DX = 0.0 ! ! D58 D(14,2,9,4) -118.6659 -DE/DX = 0.0 ! ! D59 D(14,2,9,10) -22.578 -DE/DX = 0.0 ! ! D60 D(14,2,9,11) -146.0825 -DE/DX = 0.0 ! ! D61 D(15,2,9,3) 156.1179 -DE/DX = 0.0 ! ! D62 D(15,2,9,4) -144.9554 -DE/DX = 0.0 ! ! D63 D(15,2,9,10) -48.8675 -DE/DX = 0.0 ! ! D64 D(15,2,9,11) -172.372 -DE/DX = 0.0 ! ! D65 D(9,2,12,1) -51.7445 -DE/DX = 0.0 ! ! D66 D(1,2,14,7) 96.0846 -DE/DX = 0.0 ! ! D67 D(1,2,14,8) 155.0091 -DE/DX = 0.0 ! ! D68 D(1,2,14,10) 0.0024 -DE/DX = 0.0 ! ! D69 D(1,2,14,16) 123.5086 -DE/DX = 0.0 ! ! D70 D(5,2,14,7) -141.1243 -DE/DX = 0.0 ! ! D71 D(5,2,14,8) -82.1998 -DE/DX = 0.0 ! ! D72 D(5,2,14,10) 122.7935 -DE/DX = 0.0 ! ! D73 D(5,2,14,16) -113.7003 -DE/DX = 0.0 ! ! D74 D(9,2,14,7) 118.6602 -DE/DX = 0.0 ! ! D75 D(9,2,14,8) 177.5847 -DE/DX = 0.0 ! ! D76 D(9,2,14,10) 22.5779 -DE/DX = 0.0 ! ! D77 D(9,2,14,16) 146.0842 -DE/DX = 0.0 ! ! D78 D(12,2,14,7) 144.949 -DE/DX = 0.0 ! ! D79 D(12,2,14,8) -156.1265 -DE/DX = 0.0 ! ! D80 D(12,2,14,10) 48.8667 -DE/DX = 0.0 ! ! D81 D(12,2,14,16) 172.373 -DE/DX = 0.0 ! ! D82 D(1,4,9,10) -116.2603 -DE/DX = 0.0 ! ! D83 D(2,6,10,1) 22.5779 -DE/DX = 0.0 ! ! D84 D(2,6,10,4) 48.8668 -DE/DX = 0.0 ! ! D85 D(2,6,10,9) 0.0021 -DE/DX = 0.0 ! ! D86 D(2,6,10,13) 122.7946 -DE/DX = 0.0 ! ! D87 D(8,6,10,1) 146.0849 -DE/DX = 0.0 ! ! D88 D(8,6,10,4) 172.3738 -DE/DX = 0.0 ! ! D89 D(8,6,10,9) 123.5092 -DE/DX = 0.0 ! ! D90 D(8,6,10,13) -113.6983 -DE/DX = 0.0 ! ! D91 D(15,6,10,1) 118.6598 -DE/DX = 0.0 ! ! D92 D(15,6,10,4) 144.9487 -DE/DX = 0.0 ! ! D93 D(15,6,10,9) 96.084 -DE/DX = 0.0 ! ! D94 D(15,6,10,13) -141.1234 -DE/DX = 0.0 ! ! D95 D(16,6,10,1) 177.5861 -DE/DX = 0.0 ! ! D96 D(16,6,10,4) -156.125 -DE/DX = 0.0 ! ! D97 D(16,6,10,9) 155.0103 -DE/DX = 0.0 ! ! D98 D(16,6,10,13) -82.1971 -DE/DX = 0.0 ! ! D99 D(14,6,15,2) -116.2658 -DE/DX = 0.0 ! ! D100 D(6,7,10,14) -51.7402 -DE/DX = 0.0 ! ! D101 D(2,9,10,6) -0.0011 -DE/DX = 0.0 ! ! D102 D(2,9,10,7) -20.3807 -DE/DX = 0.0 ! ! D103 D(2,9,10,13) -115.8803 -DE/DX = 0.0 ! ! D104 D(2,9,10,14) 43.6931 -DE/DX = 0.0 ! ! D105 D(3,9,10,6) 23.5628 -DE/DX = 0.0 ! ! D106 D(3,9,10,7) 3.1832 -DE/DX = 0.0 ! ! D107 D(3,9,10,13) -92.3164 -DE/DX = 0.0 ! ! D108 D(3,9,10,14) 67.257 -DE/DX = 0.0 ! ! D109 D(11,9,10,6) 134.0682 -DE/DX = 0.0 ! ! D110 D(11,9,10,7) 113.6885 -DE/DX = 0.0 ! ! D111 D(11,9,10,13) 18.189 -DE/DX = 0.0 ! ! D112 D(11,9,10,14) 177.7623 -DE/DX = 0.0 ! ! D113 D(12,9,10,6) -79.5361 -DE/DX = 0.0 ! ! D114 D(12,9,10,7) -99.9157 -DE/DX = 0.0 ! ! D115 D(12,9,10,13) 164.5847 -DE/DX = 0.0 ! ! D116 D(12,9,10,14) -35.8419 -DE/DX = 0.0 ! ! D117 D(1,10,14,2) -0.0012 -DE/DX = 0.0 ! ! D118 D(1,10,14,8) -23.5715 -DE/DX = 0.0 ! ! D119 D(1,10,14,15) 79.5312 -DE/DX = 0.0 ! ! D120 D(1,10,14,16) -134.0665 -DE/DX = 0.0 ! ! D121 D(4,10,14,2) 20.3771 -DE/DX = 0.0 ! ! D122 D(4,10,14,8) -3.1931 -DE/DX = 0.0 ! ! D123 D(4,10,14,15) 99.9095 -DE/DX = 0.0 ! ! D124 D(4,10,14,16) -113.6881 -DE/DX = 0.0 ! ! D125 D(9,10,14,2) -43.6936 -DE/DX = 0.0 ! ! D126 D(9,10,14,8) -67.2639 -DE/DX = 0.0 ! ! D127 D(9,10,14,15) 35.8388 -DE/DX = 0.0 ! ! D128 D(9,10,14,16) -177.7589 -DE/DX = 0.0 ! ! D129 D(13,10,14,2) 115.8801 -DE/DX = 0.0 ! ! D130 D(13,10,14,8) 92.3099 -DE/DX = 0.0 ! ! D131 D(13,10,14,15) -164.5875 -DE/DX = 0.0 ! ! D132 D(13,10,14,16) -18.1852 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982128 1.206230 -0.235549 2 6 0 1.406283 -0.000052 0.307774 3 1 0 1.296293 2.125666 0.226711 4 1 0 0.850492 1.278326 -1.299231 5 1 0 1.775335 -0.000068 1.318375 6 6 0 0.982053 -1.206283 -0.235590 7 1 0 0.850350 -1.278332 -1.299275 8 1 0 1.296280 -2.125754 0.226561 9 6 0 -0.982065 1.206294 0.235540 10 6 0 -1.406280 0.000034 -0.307776 11 1 0 -1.296267 2.125736 -0.226686 12 1 0 -0.850421 1.278410 1.299228 13 1 0 -1.775318 0.000000 -1.318382 14 6 0 -0.982119 -1.206219 0.235600 15 1 0 -0.850437 -1.278246 1.299281 16 1 0 -1.296299 -2.125684 -0.226590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389325 0.000000 3 H 1.075986 2.130105 0.000000 4 H 1.074219 2.127351 1.801450 0.000000 5 H 2.121087 1.075878 2.437202 3.056384 0.000000 6 C 2.412513 1.389320 3.378514 2.705906 2.121098 7 H 2.705906 2.127361 3.756953 2.556658 3.056410 8 H 3.378513 2.130095 4.251419 3.756931 2.437230 9 C 2.019895 2.676694 2.456875 2.391438 3.198608 10 C 2.676680 2.879134 3.479639 2.776695 3.573099 11 H 2.456960 3.479712 2.631907 2.545001 4.042399 12 H 2.391440 2.776717 2.544900 3.105655 2.920525 13 H 3.198597 3.573089 4.042345 2.920507 4.422626 14 C 3.146451 2.676660 4.036421 3.447772 3.198555 15 H 3.447697 2.776626 4.164790 4.022622 2.920408 16 H 4.036453 3.479627 5.000099 4.164920 4.042288 6 7 8 9 10 6 C 0.000000 7 H 1.074226 0.000000 8 H 1.075987 1.801430 0.000000 9 C 3.146467 3.447719 4.036518 0.000000 10 C 2.676667 2.776629 3.479701 1.389322 0.000000 11 H 4.036480 4.164864 5.000189 1.075987 2.130091 12 H 3.447801 4.022657 4.165005 1.074226 2.127366 13 H 3.198539 2.920382 4.042325 2.121101 1.075878 14 C 2.019899 2.391440 2.456975 2.412513 1.389322 15 H 2.391449 3.105667 2.545072 2.705884 2.127344 16 H 2.456882 2.544948 2.631884 3.378518 2.130108 11 12 13 14 15 11 H 0.000000 12 H 1.801430 0.000000 13 H 2.437220 3.056411 0.000000 14 C 3.378508 2.705925 2.121082 0.000000 15 H 3.756918 2.556656 3.056383 1.074218 0.000000 16 H 4.251419 3.756965 2.437212 1.075986 1.801451 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 -0.976556 1.206436 0.256700 2 6 0 -1.412599 0.000248 -0.277341 3 1 0 -1.300432 2.125942 -0.198667 4 1 0 -0.821972 1.278497 1.317293 5 1 0 -1.803384 0.000318 -1.279739 6 6 0 -0.976995 -1.206077 0.256734 7 1 0 -0.822373 -1.278162 1.317327 8 1 0 -1.301322 -2.125478 -0.198527 9 6 0 0.977008 1.206085 -0.256685 10 6 0 1.412597 -0.000269 0.277343 11 1 0 1.301312 2.125457 0.198652 12 1 0 0.822445 1.278236 -1.317283 13 1 0 1.803367 -0.000388 1.279746 14 6 0 0.976547 -1.206428 -0.256752 15 1 0 0.821916 -1.278420 -1.317342 16 1 0 1.300436 -2.125963 0.198546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904617 4.0348238 2.4718524 ********************************************************************** 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 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03223 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33723 -0.28106 Alpha virt. eigenvalues -- 0.14400 0.20690 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34114 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57358 0.87993 0.88837 0.89380 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98264 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12109 1.14716 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29565 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34296 1.38368 1.40639 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45961 1.48840 1.61257 1.62728 1.67692 Alpha virt. eigenvalues -- 1.77698 1.95877 2.00076 2.28259 2.30808 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373458 0.438450 0.387648 0.397049 -0.042442 -0.112795 2 C 0.438450 5.303566 -0.044481 -0.049699 0.407690 0.438451 3 H 0.387648 -0.044481 0.471738 -0.024075 -0.002382 0.003386 4 H 0.397049 -0.049699 -0.024075 0.474410 0.002277 0.000551 5 H -0.042442 0.407690 -0.002382 0.002277 0.468934 -0.042440 6 C -0.112795 0.438451 0.003386 0.000551 -0.042440 5.373454 7 H 0.000551 -0.049697 -0.000042 0.001854 0.002277 0.397047 8 H 0.003386 -0.044481 -0.000062 -0.000042 -0.002382 0.387648 9 C 0.093270 -0.055847 -0.010561 -0.021054 0.000219 -0.018446 10 C -0.055851 -0.052680 0.001084 -0.006387 0.000011 -0.055850 11 H -0.010558 0.001084 -0.000291 -0.000567 -0.000017 0.000187 12 H -0.021055 -0.006387 -0.000567 0.000964 0.000401 0.000462 13 H 0.000219 0.000011 -0.000017 0.000401 0.000004 0.000218 14 C -0.018448 -0.055853 0.000187 0.000461 0.000218 0.093267 15 H 0.000462 -0.006388 -0.000011 -0.000005 0.000401 -0.021053 16 H 0.000187 0.001084 0.000000 -0.000011 -0.000017 -0.010561 7 8 9 10 11 12 1 C 0.000551 0.003386 0.093270 -0.055851 -0.010558 -0.021055 2 C -0.049697 -0.044481 -0.055847 -0.052680 0.001084 -0.006387 3 H -0.000042 -0.000062 -0.010561 0.001084 -0.000291 -0.000567 4 H 0.001854 -0.000042 -0.021054 -0.006387 -0.000567 0.000964 5 H 0.002277 -0.002382 0.000219 0.000011 -0.000017 0.000401 6 C 0.397047 0.387648 -0.018446 -0.055850 0.000187 0.000462 7 H 0.474417 -0.024077 0.000462 -0.006388 -0.000011 -0.000005 8 H -0.024077 0.471739 0.000187 0.001084 0.000000 -0.000011 9 C 0.000462 0.000187 5.373450 0.438450 0.387648 0.397047 10 C -0.006388 0.001084 0.438450 5.303567 -0.044482 -0.049696 11 H -0.000011 0.000000 0.387648 -0.044482 0.471743 -0.024078 12 H -0.000005 -0.000011 0.397047 -0.049696 -0.024078 0.474416 13 H 0.000401 -0.000017 -0.042440 0.407690 -0.002382 0.002277 14 C -0.021055 -0.010557 -0.112796 0.438452 0.003386 0.000551 15 H 0.000964 -0.000567 0.000551 -0.049700 -0.000042 0.001854 16 H -0.000567 -0.000291 0.003386 -0.044480 -0.000062 -0.000042 13 14 15 16 1 C 0.000219 -0.018448 0.000462 0.000187 2 C 0.000011 -0.055853 -0.006388 0.001084 3 H -0.000017 0.000187 -0.000011 0.000000 4 H 0.000401 0.000461 -0.000005 -0.000011 5 H 0.000004 0.000218 0.000401 -0.000017 6 C 0.000218 0.093267 -0.021053 -0.010561 7 H 0.000401 -0.021055 0.000964 -0.000567 8 H -0.000017 -0.010557 -0.000567 -0.000291 9 C -0.042440 -0.112796 0.000551 0.003386 10 C 0.407690 0.438452 -0.049700 -0.044480 11 H -0.002382 0.003386 -0.000042 -0.000062 12 H 0.002277 0.000551 0.001854 -0.000042 13 H 0.468935 -0.042443 0.002277 -0.002382 14 C -0.042443 5.373463 0.397049 0.387648 15 H 0.002277 0.397049 0.474410 -0.024074 16 H -0.002382 0.387648 -0.024074 0.471733 Mulliken atomic charges: 1 1 C -0.433529 2 C -0.224822 3 H 0.218446 4 H 0.223872 5 H 0.207246 6 C -0.433526 7 H 0.223870 8 H 0.218444 9 C -0.433526 10 C -0.224821 11 H 0.218442 12 H 0.223870 13 H 0.207246 14 C -0.433529 15 H 0.223872 16 H 0.218448 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008789 2 C -0.017576 6 C 0.008787 9 C 0.008785 10 C -0.017576 14 C 0.008791 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3844 YY= -35.6400 ZZ= -36.8782 XY= 0.0019 XZ= 2.0271 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4169 YY= 3.3275 ZZ= 2.0894 XY= 0.0019 XZ= 2.0271 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0004 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0003 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6098 YYYY= -308.2538 ZZZZ= -86.4854 XXXY= 0.0133 XXXZ= 13.2174 YYYX= 0.0049 YYYZ= -0.0037 ZZZX= 2.6621 ZZZY= -0.0009 XXYY= -111.4654 XXZZ= -73.4685 YYZZ= -68.8283 XXYZ= -0.0012 YYXZ= 4.0319 ZZXY= 0.0002 N-N= 2.317686130792D+02 E-N=-1.001877540683D+03 KE= 2.312271068427D+02 1|1|UNPC-CHWS-145|FTS|RHF|3-21G|C6H10|YC5410|06-Feb-2013|0||# opt=(ts, modredundant) freq hf/3-21g geom=connectivity||chair opt frozen coor b erny||0,1|C,0.9821277129,1.2062297017,-0.2355485971|C,1.4062826039,-0. 0000522902,0.3077742734|H,1.2962927498,2.1256657874,0.2267110164|H,0.8 504924086,1.2783261783,-1.299231202|H,1.7753346939,-0.0000677043,1.318 374832|C,0.9820532757,-1.2062833245,-0.2355901174|H,0.8503504735,-1.27 83320322,-1.29927452|H,1.2962796484,-2.1257536768,0.2265610714|C,-0.98 20646712,1.2062940477,0.2355402517|C,-1.4062799674,0.0000338296,-0.307 7760167|H,-1.296266974,2.12573574,-0.2266857359|H,-0.8504208438,1.2784 101426,1.2992278796|H,-1.7753176453,0.0000003876,-1.3183819709|C,-0.98 21188382,-1.206218833,0.2356001205|H,-0.8504374189,-1.2782462672,1.299 2809749|H,-1.2962992079,-2.1256836868,-0.2265902599||Version=EM64W-G09 RevC.01|State=1-A|HF=-231.619322|RMSD=2.168e-009|RMSF=5.430e-005|Dipol e=0.0000015,-0.0000142,0.0000001|Quadrupole=-4.0897836,2.4739426,1.615 841,-0.0000222,1.3852278,0.0001681|PG=C01 [X(C6H10)]||@ IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 06 15:47:01 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: H:\homework\lab\3rd year\Computational\Mod 3\chair&boat\chairfrozencoorberny.chk --------------------------- chair opt frozen coor berny --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9821277129,1.2062297017,-0.2355485971 C,0,1.4062826039,-0.0000522902,0.3077742734 H,0,1.2962927498,2.1256657874,0.2267110164 H,0,0.8504924086,1.2783261783,-1.299231202 H,0,1.7753346939,-0.0000677043,1.318374832 C,0,0.9820532757,-1.2062833245,-0.2355901174 H,0,0.8503504735,-1.2783320322,-1.29927452 H,0,1.2962796484,-2.1257536768,0.2265610714 C,0,-0.9820646712,1.2062940477,0.2355402517 C,0,-1.4062799674,0.0000338296,-0.3077760167 H,0,-1.296266974,2.12573574,-0.2266857359 H,0,-0.8504208438,1.2784101426,1.2992278796 H,0,-1.7753176453,0.0000003876,-1.3183819709 C,0,-0.9821188382,-1.206218833,0.2356001205 H,0,-0.8504374189,-1.2782462672,1.2992809749 H,0,-1.2962992079,-2.1256836868,-0.2265902599 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0199 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.6767 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.457 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.3914 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.3893 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6767 calculate D2E/DX2 analytically ! ! R11 R(2,12) 2.7767 calculate D2E/DX2 analytically ! ! R12 R(2,14) 2.6767 calculate D2E/DX2 analytically ! ! R13 R(2,15) 2.7766 calculate D2E/DX2 analytically ! ! R14 R(3,9) 2.4569 calculate D2E/DX2 analytically ! ! R15 R(4,9) 2.3914 calculate D2E/DX2 analytically ! ! R16 R(4,10) 2.7767 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,10) 2.6767 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.0199 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.3914 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.4569 calculate D2E/DX2 analytically ! ! R23 R(7,10) 2.7766 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.3914 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.457 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R29 R(10,13) 1.0759 calculate D2E/DX2 analytically ! ! R30 R(10,14) 1.3893 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.9978 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8761 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 83.7831 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 127.3466 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 113.8178 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 131.0861 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 87.1004 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 85.5397 calculate D2E/DX2 analytically ! ! A9 A(4,1,11) 82.231 calculate D2E/DX2 analytically ! ! A10 A(4,1,12) 122.6535 calculate D2E/DX2 analytically ! ! A11 A(10,1,11) 48.7986 calculate D2E/DX2 analytically ! ! A12 A(10,1,12) 49.2433 calculate D2E/DX2 analytically ! ! A13 A(11,1,12) 43.5965 calculate D2E/DX2 analytically ! ! A14 A(1,2,5) 118.1693 calculate D2E/DX2 analytically ! ! A15 A(1,2,6) 120.5081 calculate D2E/DX2 analytically ! ! A16 A(1,2,14) 96.2169 calculate D2E/DX2 analytically ! ! A17 A(1,2,15) 106.9303 calculate D2E/DX2 analytically ! ! A18 A(5,2,6) 118.1708 calculate D2E/DX2 analytically ! ! A19 A(5,2,9) 109.3554 calculate D2E/DX2 analytically ! ! A20 A(5,2,12) 86.755 calculate D2E/DX2 analytically ! ! A21 A(5,2,14) 109.354 calculate D2E/DX2 analytically ! ! A22 A(5,2,15) 86.7533 calculate D2E/DX2 analytically ! ! A23 A(6,2,9) 96.2163 calculate D2E/DX2 analytically ! ! A24 A(6,2,12) 106.9315 calculate D2E/DX2 analytically ! ! A25 A(9,2,14) 53.5714 calculate D2E/DX2 analytically ! ! A26 A(9,2,15) 59.4629 calculate D2E/DX2 analytically ! ! A27 A(12,2,14) 59.4631 calculate D2E/DX2 analytically ! ! A28 A(12,2,15) 54.8235 calculate D2E/DX2 analytically ! ! A29 A(2,6,7) 118.877 calculate D2E/DX2 analytically ! ! A30 A(2,6,8) 118.9972 calculate D2E/DX2 analytically ! ! A31 A(2,6,10) 83.7837 calculate D2E/DX2 analytically ! ! A32 A(2,6,16) 127.3461 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 113.8153 calculate D2E/DX2 analytically ! ! A34 A(7,6,15) 122.6532 calculate D2E/DX2 analytically ! ! A35 A(7,6,16) 82.2318 calculate D2E/DX2 analytically ! ! A36 A(8,6,10) 131.0929 calculate D2E/DX2 analytically ! ! A37 A(8,6,15) 85.549 calculate D2E/DX2 analytically ! ! A38 A(8,6,16) 87.1031 calculate D2E/DX2 analytically ! ! A39 A(10,6,15) 49.2429 calculate D2E/DX2 analytically ! ! A40 A(10,6,16) 48.7998 calculate D2E/DX2 analytically ! ! A41 A(15,6,16) 43.5978 calculate D2E/DX2 analytically ! ! A42 A(2,9,3) 48.7994 calculate D2E/DX2 analytically ! ! A43 A(2,9,4) 49.2428 calculate D2E/DX2 analytically ! ! A44 A(2,9,10) 83.7826 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 131.0915 calculate D2E/DX2 analytically ! ! A46 A(3,9,4) 43.5979 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 127.3474 calculate D2E/DX2 analytically ! ! A48 A(3,9,11) 87.1048 calculate D2E/DX2 analytically ! ! A49 A(3,9,12) 82.2295 calculate D2E/DX2 analytically ! ! A50 A(4,9,11) 85.5456 calculate D2E/DX2 analytically ! ! A51 A(4,9,12) 122.6531 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 118.9966 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 118.8773 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 113.8152 calculate D2E/DX2 analytically ! ! A55 A(1,10,6) 53.5714 calculate D2E/DX2 analytically ! ! A56 A(1,10,7) 59.4635 calculate D2E/DX2 analytically ! ! A57 A(1,10,13) 109.3556 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 96.2161 calculate D2E/DX2 analytically ! ! A59 A(4,10,6) 59.4628 calculate D2E/DX2 analytically ! ! A60 A(4,10,7) 54.8237 calculate D2E/DX2 analytically ! ! A61 A(4,10,13) 86.7552 calculate D2E/DX2 analytically ! ! A62 A(4,10,14) 106.9309 calculate D2E/DX2 analytically ! ! A63 A(6,10,9) 96.2174 calculate D2E/DX2 analytically ! ! A64 A(6,10,13) 109.3525 calculate D2E/DX2 analytically ! ! A65 A(7,10,9) 106.9314 calculate D2E/DX2 analytically ! ! A66 A(7,10,13) 86.7516 calculate D2E/DX2 analytically ! ! A67 A(9,10,13) 118.1708 calculate D2E/DX2 analytically ! ! A68 A(9,10,14) 120.5081 calculate D2E/DX2 analytically ! ! A69 A(13,10,14) 118.1691 calculate D2E/DX2 analytically ! ! A70 A(2,14,7) 49.2435 calculate D2E/DX2 analytically ! ! A71 A(2,14,8) 48.7988 calculate D2E/DX2 analytically ! ! A72 A(2,14,10) 83.784 calculate D2E/DX2 analytically ! ! A73 A(2,14,16) 131.0869 calculate D2E/DX2 analytically ! ! A74 A(7,14,8) 43.5964 calculate D2E/DX2 analytically ! ! A75 A(7,14,15) 122.6545 calculate D2E/DX2 analytically ! ! A76 A(7,14,16) 85.5425 calculate D2E/DX2 analytically ! ! A77 A(8,14,10) 127.3449 calculate D2E/DX2 analytically ! ! A78 A(8,14,15) 82.2341 calculate D2E/DX2 analytically ! ! A79 A(8,14,16) 87.0983 calculate D2E/DX2 analytically ! ! A80 A(10,14,15) 118.8758 calculate D2E/DX2 analytically ! ! A81 A(10,14,16) 118.9984 calculate D2E/DX2 analytically ! ! A82 A(15,14,16) 113.818 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 18.1822 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 177.7564 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,14) 134.0623 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,15) 113.6826 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) 164.5836 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) -35.8423 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,14) -79.5363 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,15) -99.9161 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,5) -115.8813 calculate D2E/DX2 analytically ! ! D10 D(10,1,2,6) 43.6928 calculate D2E/DX2 analytically ! ! D11 D(10,1,2,14) -0.0012 calculate D2E/DX2 analytically ! ! D12 D(10,1,2,15) -20.381 calculate D2E/DX2 analytically ! ! D13 D(11,1,2,5) -92.3169 calculate D2E/DX2 analytically ! ! D14 D(11,1,2,6) 67.2573 calculate D2E/DX2 analytically ! ! D15 D(11,1,2,14) 23.5632 calculate D2E/DX2 analytically ! ! D16 D(11,1,2,15) 3.1835 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,6) -22.5778 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,7) -48.8671 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,13) -122.7886 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,14) 0.0024 calculate D2E/DX2 analytically ! ! D21 D(3,1,10,6) -146.082 calculate D2E/DX2 analytically ! ! D22 D(3,1,10,7) -172.3714 calculate D2E/DX2 analytically ! ! D23 D(3,1,10,13) 113.7072 calculate D2E/DX2 analytically ! ! D24 D(3,1,10,14) -123.5018 calculate D2E/DX2 analytically ! ! D25 D(11,1,10,6) -177.5912 calculate D2E/DX2 analytically ! ! D26 D(11,1,10,7) 156.1194 calculate D2E/DX2 analytically ! ! D27 D(11,1,10,13) 82.198 calculate D2E/DX2 analytically ! ! D28 D(11,1,10,14) -155.0111 calculate D2E/DX2 analytically ! ! D29 D(12,1,10,6) -118.6663 calculate D2E/DX2 analytically ! ! D30 D(12,1,10,7) -144.9557 calculate D2E/DX2 analytically ! ! D31 D(12,1,10,13) 141.1229 calculate D2E/DX2 analytically ! ! D32 D(12,1,10,14) -96.0861 calculate D2E/DX2 analytically ! ! D33 D(1,2,6,7) 35.8386 calculate D2E/DX2 analytically ! ! D34 D(1,2,6,8) -177.765 calculate D2E/DX2 analytically ! ! D35 D(1,2,6,10) -43.693 calculate D2E/DX2 analytically ! ! D36 D(1,2,6,16) -67.2627 calculate D2E/DX2 analytically ! ! D37 D(5,2,6,7) -164.5875 calculate D2E/DX2 analytically ! ! D38 D(5,2,6,8) -18.1911 calculate D2E/DX2 analytically ! ! D39 D(5,2,6,10) 115.8808 calculate D2E/DX2 analytically ! ! D40 D(5,2,6,16) 92.3112 calculate D2E/DX2 analytically ! ! D41 D(9,2,6,7) 79.5305 calculate D2E/DX2 analytically ! ! D42 D(9,2,6,8) -134.073 calculate D2E/DX2 analytically ! ! D43 D(9,2,6,10) -0.0011 calculate D2E/DX2 analytically ! ! D44 D(9,2,6,16) -23.5707 calculate D2E/DX2 analytically ! ! D45 D(12,2,6,7) 99.9088 calculate D2E/DX2 analytically ! ! D46 D(12,2,6,8) -113.6948 calculate D2E/DX2 analytically ! ! D47 D(12,2,6,10) 20.3771 calculate D2E/DX2 analytically ! ! D48 D(12,2,6,16) -3.1925 calculate D2E/DX2 analytically ! ! D49 D(5,2,9,3) 82.1946 calculate D2E/DX2 analytically ! ! D50 D(5,2,9,4) 141.1213 calculate D2E/DX2 analytically ! ! D51 D(5,2,9,10) -122.7908 calculate D2E/DX2 analytically ! ! D52 D(5,2,9,11) 113.7046 calculate D2E/DX2 analytically ! ! D53 D(6,2,9,3) -155.0125 calculate D2E/DX2 analytically ! ! D54 D(6,2,9,4) -96.0857 calculate D2E/DX2 analytically ! ! D55 D(6,2,9,10) 0.0021 calculate D2E/DX2 analytically ! ! D56 D(6,2,9,11) -123.5024 calculate D2E/DX2 analytically ! ! D57 D(14,2,9,3) -177.5926 calculate D2E/DX2 analytically ! ! D58 D(14,2,9,4) -118.6659 calculate D2E/DX2 analytically ! ! D59 D(14,2,9,10) -22.578 calculate D2E/DX2 analytically ! ! D60 D(14,2,9,11) -146.0825 calculate D2E/DX2 analytically ! ! D61 D(15,2,9,3) 156.1179 calculate D2E/DX2 analytically ! ! D62 D(15,2,9,4) -144.9554 calculate D2E/DX2 analytically ! ! D63 D(15,2,9,10) -48.8675 calculate D2E/DX2 analytically ! ! D64 D(15,2,9,11) -172.372 calculate D2E/DX2 analytically ! ! D65 D(9,2,12,1) -51.7445 calculate D2E/DX2 analytically ! ! D66 D(1,2,14,7) 96.0846 calculate D2E/DX2 analytically ! ! D67 D(1,2,14,8) 155.0091 calculate D2E/DX2 analytically ! ! D68 D(1,2,14,10) 0.0024 calculate D2E/DX2 analytically ! ! D69 D(1,2,14,16) 123.5086 calculate D2E/DX2 analytically ! ! D70 D(5,2,14,7) -141.1243 calculate D2E/DX2 analytically ! ! D71 D(5,2,14,8) -82.1998 calculate D2E/DX2 analytically ! ! D72 D(5,2,14,10) 122.7935 calculate D2E/DX2 analytically ! ! D73 D(5,2,14,16) -113.7003 calculate D2E/DX2 analytically ! ! D74 D(9,2,14,7) 118.6602 calculate D2E/DX2 analytically ! ! D75 D(9,2,14,8) 177.5847 calculate D2E/DX2 analytically ! ! D76 D(9,2,14,10) 22.5779 calculate D2E/DX2 analytically ! ! D77 D(9,2,14,16) 146.0842 calculate D2E/DX2 analytically ! ! D78 D(12,2,14,7) 144.949 calculate D2E/DX2 analytically ! ! D79 D(12,2,14,8) -156.1265 calculate D2E/DX2 analytically ! ! D80 D(12,2,14,10) 48.8667 calculate D2E/DX2 analytically ! ! D81 D(12,2,14,16) 172.373 calculate D2E/DX2 analytically ! ! D82 D(1,4,9,10) -116.2603 calculate D2E/DX2 analytically ! ! D83 D(2,6,10,1) 22.5779 calculate D2E/DX2 analytically ! ! D84 D(2,6,10,4) 48.8668 calculate D2E/DX2 analytically ! ! D85 D(2,6,10,9) 0.0021 calculate D2E/DX2 analytically ! ! D86 D(2,6,10,13) 122.7946 calculate D2E/DX2 analytically ! ! D87 D(8,6,10,1) 146.0849 calculate D2E/DX2 analytically ! ! D88 D(8,6,10,4) 172.3738 calculate D2E/DX2 analytically ! ! D89 D(8,6,10,9) 123.5092 calculate D2E/DX2 analytically ! ! D90 D(8,6,10,13) -113.6983 calculate D2E/DX2 analytically ! ! D91 D(15,6,10,1) 118.6598 calculate D2E/DX2 analytically ! ! D92 D(15,6,10,4) 144.9487 calculate D2E/DX2 analytically ! ! D93 D(15,6,10,9) 96.084 calculate D2E/DX2 analytically ! ! D94 D(15,6,10,13) -141.1234 calculate D2E/DX2 analytically ! ! D95 D(16,6,10,1) 177.5861 calculate D2E/DX2 analytically ! ! D96 D(16,6,10,4) -156.125 calculate D2E/DX2 analytically ! ! D97 D(16,6,10,9) 155.0103 calculate D2E/DX2 analytically ! ! D98 D(16,6,10,13) -82.1971 calculate D2E/DX2 analytically ! ! D99 D(14,6,15,2) -116.2658 calculate D2E/DX2 analytically ! ! D100 D(6,7,10,14) -51.7402 calculate D2E/DX2 analytically ! ! D101 D(2,9,10,6) -0.0011 calculate D2E/DX2 analytically ! ! D102 D(2,9,10,7) -20.3807 calculate D2E/DX2 analytically ! ! D103 D(2,9,10,13) -115.8803 calculate D2E/DX2 analytically ! ! D104 D(2,9,10,14) 43.6931 calculate D2E/DX2 analytically ! ! D105 D(3,9,10,6) 23.5628 calculate D2E/DX2 analytically ! ! D106 D(3,9,10,7) 3.1832 calculate D2E/DX2 analytically ! ! D107 D(3,9,10,13) -92.3164 calculate D2E/DX2 analytically ! ! D108 D(3,9,10,14) 67.257 calculate D2E/DX2 analytically ! ! D109 D(11,9,10,6) 134.0682 calculate D2E/DX2 analytically ! ! D110 D(11,9,10,7) 113.6885 calculate D2E/DX2 analytically ! ! D111 D(11,9,10,13) 18.189 calculate D2E/DX2 analytically ! ! D112 D(11,9,10,14) 177.7623 calculate D2E/DX2 analytically ! ! D113 D(12,9,10,6) -79.5361 calculate D2E/DX2 analytically ! ! D114 D(12,9,10,7) -99.9157 calculate D2E/DX2 analytically ! ! D115 D(12,9,10,13) 164.5847 calculate D2E/DX2 analytically ! ! D116 D(12,9,10,14) -35.8419 calculate D2E/DX2 analytically ! ! D117 D(1,10,14,2) -0.0012 calculate D2E/DX2 analytically ! ! D118 D(1,10,14,8) -23.5715 calculate D2E/DX2 analytically ! ! D119 D(1,10,14,15) 79.5312 calculate D2E/DX2 analytically ! ! D120 D(1,10,14,16) -134.0665 calculate D2E/DX2 analytically ! ! D121 D(4,10,14,2) 20.3771 calculate D2E/DX2 analytically ! ! D122 D(4,10,14,8) -3.1931 calculate D2E/DX2 analytically ! ! D123 D(4,10,14,15) 99.9095 calculate D2E/DX2 analytically ! ! D124 D(4,10,14,16) -113.6881 calculate D2E/DX2 analytically ! ! D125 D(9,10,14,2) -43.6936 calculate D2E/DX2 analytically ! ! D126 D(9,10,14,8) -67.2639 calculate D2E/DX2 analytically ! ! D127 D(9,10,14,15) 35.8388 calculate D2E/DX2 analytically ! ! D128 D(9,10,14,16) -177.7589 calculate D2E/DX2 analytically ! ! D129 D(13,10,14,2) 115.8801 calculate D2E/DX2 analytically ! ! D130 D(13,10,14,8) 92.3099 calculate D2E/DX2 analytically ! ! D131 D(13,10,14,15) -164.5875 calculate D2E/DX2 analytically ! ! D132 D(13,10,14,16) -18.1852 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 0.982128 1.206230 -0.235549 2 6 0 1.406283 -0.000052 0.307774 3 1 0 1.296293 2.125666 0.226711 4 1 0 0.850492 1.278326 -1.299231 5 1 0 1.775335 -0.000068 1.318375 6 6 0 0.982053 -1.206283 -0.235590 7 1 0 0.850350 -1.278332 -1.299275 8 1 0 1.296280 -2.125754 0.226561 9 6 0 -0.982065 1.206294 0.235540 10 6 0 -1.406280 0.000034 -0.307776 11 1 0 -1.296267 2.125736 -0.226686 12 1 0 -0.850421 1.278410 1.299228 13 1 0 -1.775318 0.000000 -1.318382 14 6 0 -0.982119 -1.206219 0.235600 15 1 0 -0.850437 -1.278246 1.299281 16 1 0 -1.296299 -2.125684 -0.226590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389325 0.000000 3 H 1.075986 2.130105 0.000000 4 H 1.074219 2.127351 1.801450 0.000000 5 H 2.121087 1.075878 2.437202 3.056384 0.000000 6 C 2.412513 1.389320 3.378514 2.705906 2.121098 7 H 2.705906 2.127361 3.756953 2.556658 3.056410 8 H 3.378513 2.130095 4.251419 3.756931 2.437230 9 C 2.019895 2.676694 2.456875 2.391438 3.198608 10 C 2.676680 2.879134 3.479639 2.776695 3.573099 11 H 2.456960 3.479712 2.631907 2.545001 4.042399 12 H 2.391440 2.776717 2.544900 3.105655 2.920525 13 H 3.198597 3.573089 4.042345 2.920507 4.422626 14 C 3.146451 2.676660 4.036421 3.447772 3.198555 15 H 3.447697 2.776626 4.164790 4.022622 2.920408 16 H 4.036453 3.479627 5.000099 4.164920 4.042288 6 7 8 9 10 6 C 0.000000 7 H 1.074226 0.000000 8 H 1.075987 1.801430 0.000000 9 C 3.146467 3.447719 4.036518 0.000000 10 C 2.676667 2.776629 3.479701 1.389322 0.000000 11 H 4.036480 4.164864 5.000189 1.075987 2.130091 12 H 3.447801 4.022657 4.165005 1.074226 2.127366 13 H 3.198539 2.920382 4.042325 2.121101 1.075878 14 C 2.019899 2.391440 2.456975 2.412513 1.389322 15 H 2.391449 3.105667 2.545072 2.705884 2.127344 16 H 2.456882 2.544948 2.631884 3.378518 2.130108 11 12 13 14 15 11 H 0.000000 12 H 1.801430 0.000000 13 H 2.437220 3.056411 0.000000 14 C 3.378508 2.705925 2.121082 0.000000 15 H 3.756918 2.556656 3.056383 1.074218 0.000000 16 H 4.251419 3.756965 2.437212 1.075986 1.801451 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 -0.976556 1.206436 0.256700 2 6 0 -1.412599 0.000248 -0.277341 3 1 0 -1.300432 2.125942 -0.198667 4 1 0 -0.821972 1.278497 1.317293 5 1 0 -1.803384 0.000318 -1.279739 6 6 0 -0.976995 -1.206077 0.256734 7 1 0 -0.822373 -1.278162 1.317327 8 1 0 -1.301322 -2.125478 -0.198527 9 6 0 0.977008 1.206085 -0.256685 10 6 0 1.412597 -0.000269 0.277343 11 1 0 1.301312 2.125457 0.198652 12 1 0 0.822445 1.278236 -1.317283 13 1 0 1.803367 -0.000388 1.279746 14 6 0 0.976547 -1.206428 -0.256752 15 1 0 0.821916 -1.278420 -1.317342 16 1 0 1.300436 -2.125963 0.198546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904617 4.0348238 2.4718524 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7686130792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\homework\lab\3rd year\Computational\Mod 3\chair&boat\chairfrozencoorberny.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321997 A.U. after 1 cycles Convg = 0.3833D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.48D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.05D-05 3.27D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.63D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.02D-10 5.46D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.76D-12 6.78D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.07D-13 1.13D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.33D-14 3.76D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-12 5.57D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.89D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03223 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33723 -0.28106 Alpha virt. eigenvalues -- 0.14400 0.20690 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34114 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57358 0.87993 0.88837 0.89380 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98264 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12109 1.14716 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29565 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34296 1.38368 1.40639 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45961 1.48840 1.61257 1.62728 1.67692 Alpha virt. eigenvalues -- 1.77698 1.95877 2.00076 2.28259 2.30808 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373458 0.438450 0.387648 0.397049 -0.042442 -0.112795 2 C 0.438450 5.303566 -0.044481 -0.049699 0.407690 0.438451 3 H 0.387648 -0.044481 0.471738 -0.024075 -0.002382 0.003386 4 H 0.397049 -0.049699 -0.024075 0.474410 0.002277 0.000551 5 H -0.042442 0.407690 -0.002382 0.002277 0.468934 -0.042440 6 C -0.112795 0.438451 0.003386 0.000551 -0.042440 5.373455 7 H 0.000551 -0.049697 -0.000042 0.001854 0.002277 0.397047 8 H 0.003386 -0.044481 -0.000062 -0.000042 -0.002382 0.387648 9 C 0.093270 -0.055847 -0.010561 -0.021054 0.000219 -0.018446 10 C -0.055851 -0.052680 0.001084 -0.006387 0.000011 -0.055850 11 H -0.010558 0.001084 -0.000291 -0.000567 -0.000017 0.000187 12 H -0.021055 -0.006387 -0.000567 0.000964 0.000401 0.000462 13 H 0.000219 0.000011 -0.000017 0.000401 0.000004 0.000218 14 C -0.018448 -0.055853 0.000187 0.000461 0.000218 0.093267 15 H 0.000462 -0.006388 -0.000011 -0.000005 0.000401 -0.021053 16 H 0.000187 0.001084 0.000000 -0.000011 -0.000017 -0.010561 7 8 9 10 11 12 1 C 0.000551 0.003386 0.093270 -0.055851 -0.010558 -0.021055 2 C -0.049697 -0.044481 -0.055847 -0.052680 0.001084 -0.006387 3 H -0.000042 -0.000062 -0.010561 0.001084 -0.000291 -0.000567 4 H 0.001854 -0.000042 -0.021054 -0.006387 -0.000567 0.000964 5 H 0.002277 -0.002382 0.000219 0.000011 -0.000017 0.000401 6 C 0.397047 0.387648 -0.018446 -0.055850 0.000187 0.000462 7 H 0.474417 -0.024077 0.000462 -0.006388 -0.000011 -0.000005 8 H -0.024077 0.471739 0.000187 0.001084 0.000000 -0.000011 9 C 0.000462 0.000187 5.373450 0.438450 0.387648 0.397047 10 C -0.006388 0.001084 0.438450 5.303567 -0.044482 -0.049696 11 H -0.000011 0.000000 0.387648 -0.044482 0.471743 -0.024078 12 H -0.000005 -0.000011 0.397047 -0.049696 -0.024078 0.474416 13 H 0.000401 -0.000017 -0.042440 0.407690 -0.002382 0.002277 14 C -0.021055 -0.010557 -0.112796 0.438452 0.003386 0.000551 15 H 0.000964 -0.000567 0.000551 -0.049700 -0.000042 0.001854 16 H -0.000567 -0.000291 0.003386 -0.044480 -0.000062 -0.000042 13 14 15 16 1 C 0.000219 -0.018448 0.000462 0.000187 2 C 0.000011 -0.055853 -0.006388 0.001084 3 H -0.000017 0.000187 -0.000011 0.000000 4 H 0.000401 0.000461 -0.000005 -0.000011 5 H 0.000004 0.000218 0.000401 -0.000017 6 C 0.000218 0.093267 -0.021053 -0.010561 7 H 0.000401 -0.021055 0.000964 -0.000567 8 H -0.000017 -0.010557 -0.000567 -0.000291 9 C -0.042440 -0.112796 0.000551 0.003386 10 C 0.407690 0.438452 -0.049700 -0.044480 11 H -0.002382 0.003386 -0.000042 -0.000062 12 H 0.002277 0.000551 0.001854 -0.000042 13 H 0.468935 -0.042443 0.002277 -0.002382 14 C -0.042443 5.373463 0.397049 0.387648 15 H 0.002277 0.397049 0.474409 -0.024074 16 H -0.002382 0.387648 -0.024074 0.471733 Mulliken atomic charges: 1 1 C -0.433529 2 C -0.224822 3 H 0.218446 4 H 0.223872 5 H 0.207246 6 C -0.433526 7 H 0.223870 8 H 0.218444 9 C -0.433526 10 C -0.224821 11 H 0.218442 12 H 0.223870 13 H 0.207246 14 C -0.433529 15 H 0.223872 16 H 0.218448 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008789 2 C -0.017576 6 C 0.008787 9 C 0.008785 10 C -0.017576 14 C 0.008791 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084211 2 C -0.212629 3 H 0.018080 4 H -0.009713 5 H 0.027448 6 C 0.084250 7 H -0.009721 8 H 0.018075 9 C 0.084251 10 C -0.212631 11 H 0.018071 12 H -0.009720 13 H 0.027448 14 C 0.084210 15 H -0.009714 16 H 0.018085 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092578 2 C -0.185182 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.092604 7 H 0.000000 8 H 0.000000 9 C 0.092602 10 C -0.185183 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.092581 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3844 YY= -35.6400 ZZ= -36.8782 XY= 0.0019 XZ= 2.0271 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4169 YY= 3.3275 ZZ= 2.0894 XY= 0.0019 XZ= 2.0271 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0004 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0003 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6098 YYYY= -308.2538 ZZZZ= -86.4854 XXXY= 0.0133 XXXZ= 13.2174 YYYX= 0.0049 YYYZ= -0.0037 ZZZX= 2.6621 ZZZY= -0.0009 XXYY= -111.4654 XXZZ= -73.4685 YYZZ= -68.8283 XXYZ= -0.0012 YYXZ= 4.0319 ZZXY= 0.0002 N-N= 2.317686130792D+02 E-N=-1.001877540675D+03 KE= 2.312271068412D+02 Exact polarizability: 64.170 0.002 70.930 5.818 -0.001 49.758 Approx polarizability: 63.903 0.001 69.178 7.410 -0.002 45.875 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0521 -4.9572 -4.7416 -0.0003 0.0002 0.0005 Low frequencies --- 4.0453 209.4969 396.2073 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.0521 209.4969 396.2072 Red. masses -- 9.8835 2.2185 6.7578 Frc consts -- 3.8969 0.0574 0.6250 IR Inten -- 5.9253 1.5688 0.0000 Raman Activ -- 0.0000 0.0000 16.8015 Depolar (P) -- 0.4736 0.3417 0.3858 Depolar (U) -- 0.6427 0.5094 0.5568 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 4 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 5 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 11 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 12 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 14 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 15 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 16 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.2800 421.9428 496.9461 Red. masses -- 4.3767 1.9985 1.8037 Frc consts -- 0.4533 0.2096 0.2624 IR Inten -- 0.0000 6.3617 0.0000 Raman Activ -- 17.1877 0.0000 3.8590 Depolar (P) -- 0.7500 0.7499 0.5426 Depolar (U) -- 0.8571 0.8571 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 3 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 4 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 12 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.1246 575.0135 876.1018 Red. masses -- 1.5773 2.6391 1.6035 Frc consts -- 0.2592 0.5141 0.7252 IR Inten -- 1.2862 0.0000 172.4592 Raman Activ -- 0.0000 36.2698 0.0000 Depolar (P) -- 0.7428 0.7496 0.7222 Depolar (U) -- 0.8524 0.8569 0.8387 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 2 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 3 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 4 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 10 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 11 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 12 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 10 11 12 A A A Frequencies -- 876.7230 905.3064 909.7392 Red. masses -- 1.3912 1.1817 1.1449 Frc consts -- 0.6300 0.5706 0.5583 IR Inten -- 0.0004 30.2652 0.0000 Raman Activ -- 9.7655 0.0000 0.7446 Depolar (P) -- 0.7211 0.6309 0.7500 Depolar (U) -- 0.8379 0.7737 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 2 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 3 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 4 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 5 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 8 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 9 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 10 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 11 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.26 12 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 15 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 16 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 13 14 15 A A A Frequencies -- 1019.2604 1086.9767 1097.1749 Red. masses -- 1.2976 1.9490 1.2746 Frc consts -- 0.7942 1.3568 0.9040 IR Inten -- 3.4357 0.0000 38.3444 Raman Activ -- 0.0000 36.7178 0.0000 Depolar (P) -- 0.2210 0.1279 0.3440 Depolar (U) -- 0.3620 0.2268 0.5119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 3 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 4 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 5 1 0.00 0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 7 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 8 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 10 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 11 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 12 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 13 1 0.00 0.20 0.00 -0.33 0.00 0.18 0.42 0.00 -0.16 14 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 16 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.5489 1135.3496 1137.5892 Red. masses -- 1.0523 1.7008 1.0262 Frc consts -- 0.7605 1.2917 0.7824 IR Inten -- 0.0000 4.3756 2.7746 Raman Activ -- 3.5613 0.0000 0.0000 Depolar (P) -- 0.7500 0.5812 0.4788 Depolar (U) -- 0.8571 0.7352 0.6475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.05 4 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 5 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 6 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 7 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 8 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.05 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 11 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.05 12 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 13 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 15 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 16 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.05 19 20 21 A A A Frequencies -- 1165.0454 1222.2312 1247.5911 Red. masses -- 1.2570 1.1707 1.2330 Frc consts -- 1.0052 1.0304 1.1307 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0204 12.6365 7.7074 Depolar (P) -- 0.6671 0.0871 0.7500 Depolar (U) -- 0.8003 0.1603 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 3 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 4 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 7 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 8 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 11 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 12 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 14 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 15 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.3592 1367.9450 1391.4159 Red. masses -- 1.3419 1.4598 1.8714 Frc consts -- 1.2699 1.6095 2.1347 IR Inten -- 6.2377 2.9540 0.0000 Raman Activ -- 0.0000 0.0000 23.9106 Depolar (P) -- 0.6726 0.6571 0.2115 Depolar (U) -- 0.8043 0.7931 0.3491 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 4 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 12 1 -0.40 0.08 0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9900 1414.3137 1575.2546 Red. masses -- 1.3660 1.9616 1.4001 Frc consts -- 1.6046 2.3118 2.0470 IR Inten -- 0.0000 1.1673 4.8910 Raman Activ -- 26.1151 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.7101 Depolar (U) -- 0.8571 0.8571 0.8305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 4 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 5 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 13 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9678 1677.6852 1679.4057 Red. masses -- 1.2440 1.4320 1.2230 Frc consts -- 1.8903 2.3747 2.0323 IR Inten -- 0.0000 0.2018 11.5277 Raman Activ -- 18.2392 0.0000 0.0000 Depolar (P) -- 0.7500 0.6997 0.7462 Depolar (U) -- 0.8571 0.8233 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 3 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 4 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.32 0.05 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 7 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 8 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 9 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 11 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 12 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 14 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 15 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.07 -0.32 0.05 16 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6443 1731.8969 3299.2319 Red. masses -- 1.2184 2.5151 1.0606 Frc consts -- 2.0276 4.4448 6.8017 IR Inten -- 0.0000 0.0000 18.9679 Raman Activ -- 18.7708 3.2936 0.0018 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 2 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 3 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 -0.11 0.32 -0.17 4 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.04 0.01 0.25 5 1 0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 0.26 6 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 7 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.25 8 1 0.06 -0.15 0.33 0.03 -0.02 0.22 -0.11 -0.32 -0.16 9 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 10 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 11 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 -0.11 -0.32 -0.17 12 1 0.07 0.32 0.05 0.04 0.32 0.06 0.04 -0.01 0.26 13 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 0.26 14 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 15 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 0.04 0.01 0.25 16 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.11 0.32 -0.16 34 35 36 A A A Frequencies -- 3299.7848 3303.9757 3306.1612 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7930 6.8413 6.8078 IR Inten -- 0.0007 0.0001 42.1616 Raman Activ -- 48.8189 146.6030 0.0002 Depolar (P) -- 0.7500 0.2775 0.3692 Depolar (U) -- 0.8571 0.4345 0.5393 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 3 1 0.11 -0.32 0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 4 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 5 1 0.00 0.00 0.00 -0.15 0.00 -0.36 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.33 8 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 0.11 0.31 0.16 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 11 1 0.11 0.32 0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 12 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 -0.06 0.02 -0.33 13 1 0.00 0.00 0.00 0.15 0.00 0.36 0.00 0.00 0.00 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.05 0.01 0.32 0.04 0.01 0.23 0.06 0.02 0.33 16 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.6766 3319.3254 3372.6080 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0488 7.0322 7.4698 IR Inten -- 26.7397 0.0000 6.2037 Raman Activ -- 0.0000 322.4878 0.0001 Depolar (P) -- 0.1339 0.1389 0.6582 Depolar (U) -- 0.2362 0.2439 0.7938 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 3 1 0.02 -0.08 0.04 0.04 -0.13 0.06 -0.10 0.29 -0.14 4 1 -0.04 -0.01 -0.22 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 -0.04 0.01 -0.22 -0.04 0.02 -0.26 0.06 -0.03 0.36 8 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 11 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 12 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 0.06 -0.03 0.36 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.04 -0.01 -0.22 0.04 0.02 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.08 0.04 -0.04 0.13 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.2076 3378.6208 3383.1136 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4894 7.5000 IR Inten -- 0.0000 0.0000 43.2919 Raman Activ -- 124.5329 93.3295 0.0000 Depolar (P) -- 0.6453 0.7494 0.7472 Depolar (U) -- 0.7844 0.8567 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.05 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.09 -0.26 0.13 0.10 -0.30 0.14 -0.09 0.27 -0.13 4 1 0.05 0.03 0.32 0.06 0.03 0.40 -0.06 -0.03 -0.36 5 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 7 1 0.06 -0.03 0.37 -0.05 0.02 -0.35 -0.06 0.03 -0.36 8 1 0.10 0.30 0.15 -0.09 -0.26 -0.12 -0.09 -0.27 -0.13 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.10 -0.30 -0.15 0.09 0.26 0.12 -0.09 -0.27 -0.13 12 1 -0.06 0.03 -0.37 0.05 -0.02 0.35 -0.06 0.03 -0.36 13 1 -0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 14 6 0.01 -0.02 0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 15 1 -0.05 -0.03 -0.32 -0.06 -0.03 -0.40 -0.06 -0.03 -0.36 16 1 -0.09 0.26 -0.13 -0.10 0.30 -0.14 -0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.15026 447.29121 730.11690 X 0.99990 0.00013 0.01385 Y -0.00013 1.00000 -0.00001 Z -0.01385 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19364 0.11863 Rotational constants (GHZ): 4.59046 4.03482 2.47185 1 imaginary frequencies ignored. Zero-point vibrational energy 400720.5 (Joules/Mol) 95.77449 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 570.05 603.25 607.08 714.99 (Kelvin) 759.85 827.32 1260.51 1261.41 1302.53 1308.91 1466.49 1563.92 1578.59 1593.51 1633.51 1636.74 1676.24 1758.52 1795.00 1823.44 1968.17 2001.93 2031.54 2034.88 2266.44 2310.63 2413.81 2416.29 2418.07 2491.81 4746.85 4747.65 4753.68 4756.82 4771.95 4775.76 4852.42 4860.48 4861.08 4867.54 Zero-point correction= 0.152626 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158930 Thermal correction to Gibbs Free Energy= 0.124121 Sum of electronic and zero-point Energies= -231.466696 Sum of electronic and thermal Energies= -231.461337 Sum of electronic and thermal Enthalpies= -231.460392 Sum of electronic and thermal Free Energies= -231.495201 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.847 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.885 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.810143D-57 -57.091438 -131.457894 Total V=0 0.129321D+14 13.111669 30.190733 Vib (Bot) 0.216096D-69 -69.665353 -160.410402 Vib (Bot) 1 0.948254D+00 -0.023075 -0.053133 Vib (Bot) 2 0.451102D+00 -0.345725 -0.796062 Vib (Bot) 3 0.419018D+00 -0.377767 -0.869841 Vib (Bot) 4 0.415526D+00 -0.381401 -0.878209 Vib (Bot) 5 0.331622D+00 -0.479357 -1.103761 Vib (Bot) 6 0.303353D+00 -0.518052 -1.192858 Vib (Bot) 7 0.266328D+00 -0.574582 -1.323025 Vib (V=0) 0.344949D+01 0.537754 1.238225 Vib (V=0) 1 0.157200D+01 0.196453 0.452349 Vib (V=0) 2 0.117342D+01 0.069453 0.159921 Vib (V=0) 3 0.115236D+01 0.061589 0.141814 Vib (V=0) 4 0.115012D+01 0.060745 0.139870 Vib (V=0) 5 0.109998D+01 0.041384 0.095290 Vib (V=0) 6 0.108483D+01 0.035361 0.081421 Vib (V=0) 7 0.106651D+01 0.027964 0.064389 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128268D+06 5.108117 11.761874 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032066 -0.000035496 -0.000068759 2 6 -0.000168098 0.000007048 0.000093400 3 1 -0.000020619 0.000012634 0.000004091 4 1 0.000053146 -0.000002101 -0.000027248 5 1 0.000088291 -0.000002442 -0.000037957 6 6 0.000041681 0.000034236 -0.000075817 7 1 0.000054214 0.000006197 -0.000023036 8 1 -0.000029295 -0.000013357 0.000009717 9 6 -0.000039834 -0.000033545 0.000075361 10 6 0.000168053 -0.000006636 -0.000093766 11 1 0.000028357 0.000013278 -0.000008498 12 1 -0.000053358 -0.000006992 0.000022754 13 1 -0.000088702 0.000002570 0.000038116 14 6 -0.000033567 0.000036218 0.000069031 15 1 -0.000053611 0.000001076 0.000027674 16 1 0.000021276 -0.000012689 -0.000005065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168098 RMS 0.000054296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027130 RMS 0.000007951 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02856 0.00159 0.00493 0.00597 0.00622 Eigenvalues --- 0.00761 0.00772 0.00812 0.01057 0.01377 Eigenvalues --- 0.01540 0.01627 0.01649 0.01671 0.01719 Eigenvalues --- 0.02068 0.02104 0.02385 0.02423 0.02622 Eigenvalues --- 0.03081 0.03568 0.03666 0.05117 0.06303 Eigenvalues --- 0.06349 0.06999 0.08607 0.19809 0.23522 Eigenvalues --- 0.23615 0.25289 0.26344 0.26527 0.26730 Eigenvalues --- 0.28236 0.29834 0.31412 0.31582 0.32402 Eigenvalues --- 0.38941 0.38974 Eigenvectors required to have negative eigenvalues: R4 R20 R6 R25 R14 1 -0.30514 0.30514 -0.20028 0.20027 -0.19974 R22 R24 R7 R21 R15 1 0.19974 0.12194 -0.12194 0.11935 -0.11934 Angle between quadratic step and forces= 31.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025634 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62544 -0.00001 0.00000 -0.00011 -0.00011 2.62534 R2 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R3 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R4 3.81705 0.00001 0.00000 0.00101 0.00101 3.81806 R5 5.05819 -0.00001 0.00000 0.00015 0.00015 5.05834 R6 4.64298 0.00000 0.00000 0.00033 0.00033 4.64331 R7 4.51917 0.00003 0.00000 0.00153 0.00153 4.52070 R8 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R9 2.62543 -0.00001 0.00000 -0.00010 -0.00010 2.62534 R10 5.05822 -0.00001 0.00000 0.00012 0.00012 5.05834 R11 5.24723 0.00000 0.00000 0.00030 0.00030 5.24753 R12 5.05815 -0.00001 0.00000 0.00019 0.00019 5.05834 R13 5.24706 0.00000 0.00000 0.00047 0.00047 5.24753 R14 4.64282 0.00000 0.00000 0.00049 0.00049 4.64331 R15 4.51916 0.00003 0.00000 0.00154 0.00154 4.52070 R16 5.24719 0.00000 0.00000 0.00034 0.00034 5.24753 R17 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R18 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R19 5.05817 -0.00001 0.00000 0.00018 0.00018 5.05834 R20 3.81706 0.00001 0.00000 0.00101 0.00101 3.81806 R21 4.51918 0.00003 0.00000 0.00151 0.00151 4.52070 R22 4.64283 0.00000 0.00000 0.00047 0.00047 4.64331 R23 5.24707 0.00000 0.00000 0.00046 0.00046 5.24753 R24 4.51917 0.00003 0.00000 0.00153 0.00153 4.52070 R25 4.64301 0.00000 0.00000 0.00030 0.00030 4.64331 R26 2.62544 -0.00001 0.00000 -0.00010 -0.00010 2.62534 R27 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R28 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R29 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R30 2.62544 -0.00001 0.00000 -0.00010 -0.00010 2.62534 R31 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R32 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 A1 2.07690 0.00000 0.00000 0.00017 0.00017 2.07707 A2 2.07478 0.00000 0.00000 -0.00004 -0.00004 2.07474 A3 1.46229 0.00000 0.00000 -0.00013 -0.00013 1.46216 A4 2.22262 0.00000 0.00000 -0.00034 -0.00034 2.22228 A5 1.98650 0.00000 0.00000 0.00002 0.00002 1.98651 A6 2.28788 -0.00001 0.00000 -0.00025 -0.00025 2.28763 A7 1.52019 -0.00001 0.00000 -0.00038 -0.00038 1.51981 A8 1.49295 0.00000 0.00000 0.00002 0.00002 1.49297 A9 1.43520 0.00001 0.00000 0.00048 0.00048 1.43568 A10 2.14071 0.00001 0.00000 0.00021 0.00021 2.14092 A11 0.85170 0.00000 0.00000 -0.00001 -0.00001 0.85169 A12 0.85946 0.00000 0.00000 -0.00016 -0.00016 0.85930 A13 0.76090 0.00000 0.00000 -0.00013 -0.00013 0.76077 A14 2.06244 0.00000 0.00000 0.00039 0.00038 2.06283 A15 2.10326 0.00000 0.00000 -0.00012 -0.00012 2.10314 A16 1.67930 0.00000 0.00000 0.00013 0.00013 1.67943 A17 1.86629 0.00000 0.00000 0.00012 0.00012 1.86640 A18 2.06247 0.00000 0.00000 0.00036 0.00036 2.06283 A19 1.90861 0.00001 0.00000 0.00101 0.00101 1.90962 A20 1.51416 0.00001 0.00000 0.00104 0.00104 1.51520 A21 1.90859 0.00001 0.00000 0.00103 0.00103 1.90962 A22 1.51413 0.00001 0.00000 0.00107 0.00107 1.51520 A23 1.67929 0.00000 0.00000 0.00014 0.00014 1.67943 A24 1.86631 0.00000 0.00000 0.00010 0.00010 1.86640 A25 0.93500 0.00000 0.00000 -0.00011 -0.00011 0.93489 A26 1.03782 0.00000 0.00000 -0.00021 -0.00021 1.03761 A27 1.03783 -0.00001 0.00000 -0.00022 -0.00022 1.03761 A28 0.95685 -0.00001 0.00000 -0.00034 -0.00034 0.95651 A29 2.07480 0.00000 0.00000 -0.00005 -0.00005 2.07474 A30 2.07689 0.00000 0.00000 0.00018 0.00018 2.07707 A31 1.46230 0.00000 0.00000 -0.00014 -0.00014 1.46216 A32 2.22261 0.00000 0.00000 -0.00033 -0.00033 2.22228 A33 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 A34 2.14070 0.00001 0.00000 0.00021 0.00021 2.14092 A35 1.43522 0.00001 0.00000 0.00047 0.00047 1.43568 A36 2.28800 -0.00001 0.00000 -0.00037 -0.00037 2.28763 A37 1.49311 0.00000 0.00000 -0.00014 -0.00014 1.49297 A38 1.52024 -0.00001 0.00000 -0.00043 -0.00043 1.51981 A39 0.85945 0.00000 0.00000 -0.00015 -0.00015 0.85930 A40 0.85172 0.00000 0.00000 -0.00003 -0.00003 0.85169 A41 0.76092 0.00000 0.00000 -0.00015 -0.00015 0.76077 A42 0.85171 0.00000 0.00000 -0.00002 -0.00002 0.85169 A43 0.85945 0.00000 0.00000 -0.00015 -0.00015 0.85930 A44 1.46228 0.00000 0.00000 -0.00012 -0.00012 1.46216 A45 2.28798 -0.00001 0.00000 -0.00035 -0.00035 2.28763 A46 0.76093 0.00000 0.00000 -0.00015 -0.00015 0.76077 A47 2.22263 0.00000 0.00000 -0.00035 -0.00035 2.22228 A48 1.52027 -0.00001 0.00000 -0.00046 -0.00046 1.51981 A49 1.43517 0.00001 0.00000 0.00051 0.00051 1.43568 A50 1.49305 0.00000 0.00000 -0.00008 -0.00008 1.49297 A51 2.14070 0.00001 0.00000 0.00022 0.00022 2.14092 A52 2.07688 0.00000 0.00000 0.00019 0.00019 2.07707 A53 2.07480 0.00000 0.00000 -0.00006 -0.00006 2.07474 A54 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 A55 0.93500 0.00000 0.00000 -0.00011 -0.00011 0.93489 A56 1.03783 -0.00001 0.00000 -0.00022 -0.00022 1.03761 A57 1.90862 0.00001 0.00000 0.00101 0.00101 1.90962 A58 1.67929 0.00000 0.00000 0.00015 0.00015 1.67943 A59 1.03782 0.00000 0.00000 -0.00021 -0.00021 1.03761 A60 0.95685 -0.00001 0.00000 -0.00034 -0.00034 0.95651 A61 1.51416 0.00001 0.00000 0.00104 0.00104 1.51520 A62 1.86630 0.00000 0.00000 0.00011 0.00011 1.86640 A63 1.67931 0.00000 0.00000 0.00012 0.00012 1.67943 A64 1.90856 0.00001 0.00000 0.00106 0.00106 1.90962 A65 1.86630 0.00000 0.00000 0.00010 0.00010 1.86640 A66 1.51410 0.00001 0.00000 0.00110 0.00110 1.51520 A67 2.06247 0.00000 0.00000 0.00036 0.00036 2.06283 A68 2.10326 0.00000 0.00000 -0.00012 -0.00012 2.10314 A69 2.06244 0.00001 0.00000 0.00039 0.00039 2.06283 A70 0.85946 0.00000 0.00000 -0.00016 -0.00016 0.85930 A71 0.85170 0.00000 0.00000 -0.00001 -0.00001 0.85169 A72 1.46231 0.00000 0.00000 -0.00015 -0.00015 1.46216 A73 2.28790 -0.00001 0.00000 -0.00027 -0.00027 2.28763 A74 0.76090 0.00000 0.00000 -0.00013 -0.00013 0.76077 A75 2.14072 0.00001 0.00000 0.00019 0.00019 2.14092 A76 1.49300 0.00000 0.00000 -0.00002 -0.00002 1.49297 A77 2.22259 0.00000 0.00000 -0.00031 -0.00031 2.22228 A78 1.43526 0.00001 0.00000 0.00043 0.00043 1.43568 A79 1.52015 -0.00001 0.00000 -0.00034 -0.00034 1.51981 A80 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A81 2.07691 0.00000 0.00000 0.00016 0.00016 2.07707 A82 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 D1 0.31734 -0.00002 0.00000 -0.00177 -0.00177 0.31557 D2 3.10243 0.00000 0.00000 0.00025 0.00025 3.10268 D3 2.33983 -0.00001 0.00000 -0.00030 -0.00030 2.33952 D4 1.98414 -0.00001 0.00000 -0.00030 -0.00030 1.98384 D5 2.87253 -0.00002 0.00000 -0.00149 -0.00149 2.87104 D6 -0.62557 0.00000 0.00000 0.00053 0.00053 -0.62503 D7 -1.38817 -0.00001 0.00000 -0.00002 -0.00002 -1.38819 D8 -1.74386 -0.00001 0.00000 -0.00001 -0.00001 -1.74388 D9 -2.02251 -0.00001 0.00000 -0.00145 -0.00145 -2.02396 D10 0.76258 0.00001 0.00000 0.00058 0.00057 0.76316 D11 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D12 -0.35572 0.00000 0.00000 0.00003 0.00003 -0.35568 D13 -1.61123 -0.00001 0.00000 -0.00107 -0.00107 -1.61230 D14 1.17386 0.00001 0.00000 0.00095 0.00095 1.17482 D15 0.41126 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 06 15:47:16 2013.