Entering Link 1 = C:\G09W\l1.exe PID= 1904. 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 05-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\chair_ts_1st_opt.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.83807 0.34088 -0.00446 C -2.12496 0.62043 0.43574 H 0.02076 0.57994 0.59136 H -0.66595 -0.12413 -0.9571 H -2.2365 1.08699 1.39841 C -3.2773 0.33719 -0.2853 H -3.22703 -0.128 -1.25197 H -4.24978 0.57346 0.09967 C -0.94786 -1.5066 1.22278 C -2.08146 -1.94526 0.55155 H 0.03568 -1.78946 0.90283 H -1.02433 -0.86962 2.08406 H -1.94378 -2.58148 -0.30468 C -3.38113 -1.61646 0.91316 H -3.57914 -0.98497 1.75898 H -4.22442 -1.98179 0.36077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0723 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2207 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.6611 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4749 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.4211 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.0756 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.3885 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.5552 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.5687 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.4796 calculate D2E/DX2 analytically ! ! R13 R(2,14) 2.6095 calculate D2E/DX2 analytically ! ! R14 R(2,15) 2.5383 calculate D2E/DX2 analytically ! ! R15 R(3,9) 2.3855 calculate D2E/DX2 analytically ! ! R16 R(4,9) 2.5966 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.7561 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0723 calculate D2E/DX2 analytically ! ! R20 R(6,10) 2.7092 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.2943 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.4532 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.5869 calculate D2E/DX2 analytically ! ! R24 R(7,10) 2.8049 calculate D2E/DX2 analytically ! ! R25 R(7,14) 2.6319 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.4924 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3885 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0723 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.074 calculate D2E/DX2 analytically ! ! R30 R(10,13) 1.0756 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.3885 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0723 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4176 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1259 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 112.5995 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.4565 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 116.7224 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 72.8679 calculate D2E/DX2 analytically ! ! A7 A(3,1,12) 72.1669 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 84.0248 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 124.1267 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 49.3732 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 49.7819 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 43.9911 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 117.8524 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 124.295 calculate D2E/DX2 analytically ! ! A15 A(1,2,14) 109.3637 calculate D2E/DX2 analytically ! ! A16 A(1,2,15) 124.6732 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 117.8526 calculate D2E/DX2 analytically ! ! A18 A(5,2,9) 97.6534 calculate D2E/DX2 analytically ! ! A19 A(5,2,10) 113.246 calculate D2E/DX2 analytically ! ! A20 A(5,2,12) 73.2457 calculate D2E/DX2 analytically ! ! A21 A(5,2,14) 99.1005 calculate D2E/DX2 analytically ! ! A22 A(5,2,15) 75.4251 calculate D2E/DX2 analytically ! ! A23 A(6,2,9) 111.8664 calculate D2E/DX2 analytically ! ! A24 A(6,2,12) 126.2262 calculate D2E/DX2 analytically ! ! A25 A(9,2,14) 56.7596 calculate D2E/DX2 analytically ! ! A26 A(9,2,15) 64.967 calculate D2E/DX2 analytically ! ! A27 A(10,2,12) 50.3789 calculate D2E/DX2 analytically ! ! A28 A(10,2,15) 49.7937 calculate D2E/DX2 analytically ! ! A29 A(12,2,14) 64.9722 calculate D2E/DX2 analytically ! ! A30 A(12,2,15) 61.8156 calculate D2E/DX2 analytically ! ! A31 A(2,6,7) 121.126 calculate D2E/DX2 analytically ! ! A32 A(2,6,8) 121.4184 calculate D2E/DX2 analytically ! ! A33 A(2,6,16) 110.9169 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 117.4556 calculate D2E/DX2 analytically ! ! A35 A(7,6,15) 121.4913 calculate D2E/DX2 analytically ! ! A36 A(7,6,16) 81.584 calculate D2E/DX2 analytically ! ! A37 A(8,6,10) 118.3633 calculate D2E/DX2 analytically ! ! A38 A(8,6,15) 73.0217 calculate D2E/DX2 analytically ! ! A39 A(8,6,16) 77.045 calculate D2E/DX2 analytically ! ! A40 A(10,6,15) 48.918 calculate D2E/DX2 analytically ! ! A41 A(10,6,16) 47.8746 calculate D2E/DX2 analytically ! ! A42 A(15,6,16) 42.5836 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 51.4953 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 49.3266 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 123.3829 calculate D2E/DX2 analytically ! ! A46 A(3,9,4) 42.9477 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 118.6767 calculate D2E/DX2 analytically ! ! A48 A(3,9,11) 77.2502 calculate D2E/DX2 analytically ! ! A49 A(3,9,12) 73.8834 calculate D2E/DX2 analytically ! ! A50 A(4,9,11) 77.8991 calculate D2E/DX2 analytically ! ! A51 A(4,9,12) 111.4203 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 121.4176 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 121.1259 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 117.4565 calculate D2E/DX2 analytically ! ! A55 A(1,10,6) 54.4048 calculate D2E/DX2 analytically ! ! A56 A(1,10,7) 59.993 calculate D2E/DX2 analytically ! ! A57 A(1,10,13) 106.3813 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 106.7578 calculate D2E/DX2 analytically ! ! A59 A(2,10,4) 47.4703 calculate D2E/DX2 analytically ! ! A60 A(2,10,7) 46.9183 calculate D2E/DX2 analytically ! ! A61 A(2,10,13) 123.8561 calculate D2E/DX2 analytically ! ! A62 A(4,10,6) 60.0624 calculate D2E/DX2 analytically ! ! A63 A(4,10,7) 55.2288 calculate D2E/DX2 analytically ! ! A64 A(4,10,13) 83.6477 calculate D2E/DX2 analytically ! ! A65 A(4,10,14) 117.8274 calculate D2E/DX2 analytically ! ! A66 A(6,10,9) 104.0948 calculate D2E/DX2 analytically ! ! A67 A(6,10,13) 107.9954 calculate D2E/DX2 analytically ! ! A68 A(7,10,9) 116.0773 calculate D2E/DX2 analytically ! ! A69 A(7,10,13) 85.6213 calculate D2E/DX2 analytically ! ! A70 A(9,10,13) 117.8524 calculate D2E/DX2 analytically ! ! A71 A(9,10,14) 124.295 calculate D2E/DX2 analytically ! ! A72 A(13,10,14) 117.8526 calculate D2E/DX2 analytically ! ! A73 A(2,14,7) 48.4347 calculate D2E/DX2 analytically ! ! A74 A(2,14,8) 49.8255 calculate D2E/DX2 analytically ! ! A75 A(2,14,16) 125.197 calculate D2E/DX2 analytically ! ! A76 A(7,14,8) 41.841 calculate D2E/DX2 analytically ! ! A77 A(7,14,15) 109.035 calculate D2E/DX2 analytically ! ! A78 A(7,14,16) 79.3347 calculate D2E/DX2 analytically ! ! A79 A(8,14,10) 116.6969 calculate D2E/DX2 analytically ! ! A80 A(8,14,15) 71.1045 calculate D2E/DX2 analytically ! ! A81 A(8,14,16) 81.7853 calculate D2E/DX2 analytically ! ! A82 A(10,14,15) 121.126 calculate D2E/DX2 analytically ! ! A83 A(10,14,16) 121.4184 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 117.4556 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,14) -112.0441 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,15) -91.1141 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) -180.0 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,14) 67.9558 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,15) 88.8858 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,5) 83.129 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,6) -96.8711 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,14) -28.9153 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,15) -7.9853 calculate D2E/DX2 analytically ! ! D13 D(3,1,10,6) 145.5723 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,7) 171.4364 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,13) -113.7323 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,14) 119.6066 calculate D2E/DX2 analytically ! ! D17 D(11,1,10,6) 175.5241 calculate D2E/DX2 analytically ! ! D18 D(11,1,10,7) -158.6117 calculate D2E/DX2 analytically ! ! D19 D(11,1,10,13) -83.7805 calculate D2E/DX2 analytically ! ! D20 D(11,1,10,14) 149.5584 calculate D2E/DX2 analytically ! ! D21 D(12,1,10,6) 116.5851 calculate D2E/DX2 analytically ! ! D22 D(12,1,10,7) 142.4492 calculate D2E/DX2 analytically ! ! D23 D(12,1,10,13) -142.7195 calculate D2E/DX2 analytically ! ! D24 D(12,1,10,14) 90.6194 calculate D2E/DX2 analytically ! ! D25 D(1,2,6,7) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,6,8) 179.9994 calculate D2E/DX2 analytically ! ! D27 D(1,2,6,16) 92.7375 calculate D2E/DX2 analytically ! ! D28 D(5,2,6,7) 179.9999 calculate D2E/DX2 analytically ! ! D29 D(5,2,6,8) -0.0006 calculate D2E/DX2 analytically ! ! D30 D(5,2,6,16) -87.2626 calculate D2E/DX2 analytically ! ! D31 D(9,2,6,7) -68.0149 calculate D2E/DX2 analytically ! ! D32 D(9,2,6,8) 111.9846 calculate D2E/DX2 analytically ! ! D33 D(9,2,6,16) 24.7226 calculate D2E/DX2 analytically ! ! D34 D(12,2,6,7) -90.9774 calculate D2E/DX2 analytically ! ! D35 D(12,2,6,8) 89.022 calculate D2E/DX2 analytically ! ! D36 D(12,2,6,16) 1.7601 calculate D2E/DX2 analytically ! ! D37 D(5,2,9,3) -88.7081 calculate D2E/DX2 analytically ! ! D38 D(5,2,9,4) -145.367 calculate D2E/DX2 analytically ! ! D39 D(5,2,9,11) -119.1686 calculate D2E/DX2 analytically ! ! D40 D(6,2,9,3) 147.1067 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,4) 90.4479 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,11) 116.6463 calculate D2E/DX2 analytically ! ! D43 D(14,2,9,3) 175.3949 calculate D2E/DX2 analytically ! ! D44 D(14,2,9,4) 118.7361 calculate D2E/DX2 analytically ! ! D45 D(14,2,9,11) 144.9345 calculate D2E/DX2 analytically ! ! D46 D(15,2,9,3) -158.6492 calculate D2E/DX2 analytically ! ! D47 D(15,2,9,4) 144.692 calculate D2E/DX2 analytically ! ! D48 D(15,2,9,11) 170.8904 calculate D2E/DX2 analytically ! ! D49 D(5,2,10,4) -140.6181 calculate D2E/DX2 analytically ! ! D50 D(5,2,10,7) 141.0207 calculate D2E/DX2 analytically ! ! D51 D(5,2,10,13) -177.8524 calculate D2E/DX2 analytically ! ! D52 D(12,2,10,4) -100.3408 calculate D2E/DX2 analytically ! ! D53 D(12,2,10,7) -178.702 calculate D2E/DX2 analytically ! ! D54 D(12,2,10,13) -137.5751 calculate D2E/DX2 analytically ! ! D55 D(15,2,10,4) 175.5761 calculate D2E/DX2 analytically ! ! D56 D(15,2,10,7) 97.2149 calculate D2E/DX2 analytically ! ! D57 D(15,2,10,13) 138.3418 calculate D2E/DX2 analytically ! ! D58 D(9,2,12,1) 58.7286 calculate D2E/DX2 analytically ! ! D59 D(1,2,14,7) -91.5244 calculate D2E/DX2 analytically ! ! D60 D(1,2,14,8) -147.8505 calculate D2E/DX2 analytically ! ! D61 D(1,2,14,16) -113.3741 calculate D2E/DX2 analytically ! ! D62 D(5,2,14,7) 144.5707 calculate D2E/DX2 analytically ! ! D63 D(5,2,14,8) 88.2446 calculate D2E/DX2 analytically ! ! D64 D(5,2,14,16) 122.721 calculate D2E/DX2 analytically ! ! D65 D(9,2,14,7) -122.2029 calculate D2E/DX2 analytically ! ! D66 D(9,2,14,8) -178.529 calculate D2E/DX2 analytically ! ! D67 D(9,2,14,16) -144.0526 calculate D2E/DX2 analytically ! ! D68 D(12,2,14,7) -148.8192 calculate D2E/DX2 analytically ! ! D69 D(12,2,14,8) 154.8547 calculate D2E/DX2 analytically ! ! D70 D(12,2,14,16) -170.6689 calculate D2E/DX2 analytically ! ! D71 D(1,4,9,10) 115.1194 calculate D2E/DX2 analytically ! ! D72 D(8,6,10,1) -144.98 calculate D2E/DX2 analytically ! ! D73 D(8,6,10,4) -171.3169 calculate D2E/DX2 analytically ! ! D74 D(8,6,10,9) -116.5568 calculate D2E/DX2 analytically ! ! D75 D(8,6,10,13) 117.4256 calculate D2E/DX2 analytically ! ! D76 D(15,6,10,1) -120.6116 calculate D2E/DX2 analytically ! ! D77 D(15,6,10,4) -146.9484 calculate D2E/DX2 analytically ! ! D78 D(15,6,10,9) -92.1884 calculate D2E/DX2 analytically ! ! D79 D(15,6,10,13) 141.794 calculate D2E/DX2 analytically ! ! D80 D(16,6,10,1) -178.7012 calculate D2E/DX2 analytically ! ! D81 D(16,6,10,4) 154.9619 calculate D2E/DX2 analytically ! ! D82 D(16,6,10,9) -150.278 calculate D2E/DX2 analytically ! ! D83 D(16,6,10,13) 83.7044 calculate D2E/DX2 analytically ! ! D84 D(14,6,15,2) 109.0003 calculate D2E/DX2 analytically ! ! D85 D(6,7,10,14) 57.208 calculate D2E/DX2 analytically ! ! D86 D(3,9,10,6) -27.28 calculate D2E/DX2 analytically ! ! D87 D(3,9,10,7) -7.096 calculate D2E/DX2 analytically ! ! D88 D(3,9,10,13) 92.2542 calculate D2E/DX2 analytically ! ! D89 D(3,9,10,14) -87.7459 calculate D2E/DX2 analytically ! ! D90 D(11,9,10,6) -119.534 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,7) -99.3501 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,13) 0.0001 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,14) -180.0 calculate D2E/DX2 analytically ! ! D94 D(12,9,10,6) 60.4659 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,7) 80.6498 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,13) -180.0 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,14) 0.0 calculate D2E/DX2 analytically ! ! D98 D(1,10,14,8) 22.6086 calculate D2E/DX2 analytically ! ! D99 D(1,10,14,15) -60.512 calculate D2E/DX2 analytically ! ! D100 D(1,10,14,16) 119.4875 calculate D2E/DX2 analytically ! ! D101 D(4,10,14,8) 1.0191 calculate D2E/DX2 analytically ! ! D102 D(4,10,14,15) -82.1014 calculate D2E/DX2 analytically ! ! D103 D(4,10,14,16) 97.898 calculate D2E/DX2 analytically ! ! D104 D(9,10,14,8) 83.1205 calculate D2E/DX2 analytically ! ! D105 D(9,10,14,15) 0.0 calculate D2E/DX2 analytically ! ! D106 D(9,10,14,16) 179.9994 calculate D2E/DX2 analytically ! ! D107 D(13,10,14,8) -96.8795 calculate D2E/DX2 analytically ! ! D108 D(13,10,14,15) 179.9999 calculate D2E/DX2 analytically ! ! D109 D(13,10,14,16) -0.0006 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.838068 0.340880 -0.004462 2 6 0 -2.124959 0.620434 0.435741 3 1 0 0.020757 0.579937 0.591360 4 1 0 -0.665954 -0.124126 -0.957104 5 1 0 -2.236500 1.086994 1.398412 6 6 0 -3.277299 0.337189 -0.285302 7 1 0 -3.227027 -0.128001 -1.251974 8 1 0 -4.249777 0.573463 0.099668 9 6 0 -0.947859 -1.506596 1.222779 10 6 0 -2.081457 -1.945256 0.551549 11 1 0 0.035683 -1.789456 0.902828 12 1 0 -1.024330 -0.869625 2.084057 13 1 0 -1.943781 -2.581477 -0.304677 14 6 0 -3.381128 -1.616459 0.913163 15 1 0 -3.579144 -0.984975 1.758977 16 1 0 -4.224415 -1.981787 0.360766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388531 0.000000 3 H 1.072256 2.151733 0.000000 4 H 1.073955 2.150135 1.834398 0.000000 5 H 2.116684 1.075572 2.450234 3.079266 0.000000 6 C 2.455347 1.388530 3.421203 2.735553 2.116686 7 H 2.735555 2.150137 3.800942 2.577995 3.079270 8 H 3.421212 2.151744 4.298751 3.800945 2.450252 9 C 2.220663 2.555240 2.385483 2.596649 2.901405 10 C 2.661124 2.568670 3.285953 2.756119 3.152103 11 H 2.474863 3.270186 2.389824 2.593254 3.698970 12 H 2.421142 2.479638 2.328429 3.151644 2.401629 13 H 3.138933 3.291394 3.828424 2.845536 4.055104 14 C 3.337718 2.609517 4.062085 3.618995 2.975617 15 H 3.518680 2.538296 4.095310 4.074903 2.495146 16 H 4.122562 3.344381 4.963576 4.224965 3.800780 6 7 8 9 10 6 C 0.000000 7 H 1.073957 0.000000 8 H 1.072260 1.834395 0.000000 9 C 3.331688 3.635868 4.060873 0.000000 10 C 2.709227 2.804896 3.354065 1.388531 0.000000 11 H 4.112192 4.248398 4.959196 1.072256 2.151733 12 H 3.485130 4.065831 4.052630 1.073955 2.150135 13 H 3.208934 2.926369 3.928709 2.116684 1.075572 14 C 2.294306 2.631933 2.492406 2.455347 1.388530 15 H 2.453224 3.150273 2.373138 2.735555 2.150137 16 H 2.586906 2.651836 2.568680 3.421212 2.151744 11 12 13 14 15 11 H 0.000000 12 H 1.834398 0.000000 13 H 2.450234 3.079266 0.000000 14 C 3.421203 2.735553 2.116686 0.000000 15 H 3.800942 2.577995 3.079270 1.073957 0.000000 16 H 4.298751 3.800945 2.450252 1.072260 1.834395 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 1.302556 -1.005017 0.266027 2 6 0 0.093977 -1.180129 -0.394798 3 1 0 2.232157 -0.975326 -0.267540 4 1 0 1.340581 -0.894015 1.333553 5 1 0 0.117092 -1.285903 -1.464907 6 6 0 -1.142482 -1.227651 0.235222 7 1 0 -1.226590 -1.127771 1.301212 8 1 0 -2.048547 -1.365098 -0.321462 9 6 0 1.141927 1.146436 -0.260086 10 6 0 -0.085375 1.262691 0.378846 11 1 0 2.060882 1.350769 0.253238 12 1 0 1.205704 0.847647 -1.289667 13 1 0 -0.087930 1.565753 1.410835 14 6 0 -1.309590 1.013373 -0.227085 15 1 0 -1.368270 0.707937 -1.255020 16 1 0 -2.231162 1.117794 0.311006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3786446 4.0296824 2.4624184 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 230.4111647164 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) = -231.569916733 A.U. after 14 cycles Convg = 0.2116D-08 -V/T = 2.0019 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 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 8.27D-02 1.56D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 5.08D-03 2.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.37D-05 2.26D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 3.58D-07 9.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.28D-09 5.80D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.42D-11 5.68D-07. Inverted reduced A of dimension 228 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. ********************************************************************** 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 -- -11.17404 -11.17306 -11.16919 -11.16786 -11.15841 Alpha occ. eigenvalues -- -11.15288 -1.09658 -1.02802 -0.94811 -0.87393 Alpha occ. eigenvalues -- -0.75937 -0.75771 -0.65211 -0.63894 -0.61367 Alpha occ. eigenvalues -- -0.58206 -0.54158 -0.51759 -0.50316 -0.49847 Alpha occ. eigenvalues -- -0.48588 -0.29147 -0.27462 Alpha virt. eigenvalues -- 0.12531 0.19814 0.26526 0.27077 0.28276 Alpha virt. eigenvalues -- 0.29802 0.32575 0.34077 0.37268 0.37461 Alpha virt. eigenvalues -- 0.38125 0.38938 0.42938 0.52711 0.55714 Alpha virt. eigenvalues -- 0.57438 0.61345 0.88577 0.89868 0.90054 Alpha virt. eigenvalues -- 0.95038 0.96284 1.01123 1.04691 1.05409 Alpha virt. eigenvalues -- 1.05874 1.08868 1.10032 1.15263 1.17389 Alpha virt. eigenvalues -- 1.21911 1.29287 1.30332 1.32679 1.34946 Alpha virt. eigenvalues -- 1.35432 1.37775 1.40774 1.42566 1.42902 Alpha virt. eigenvalues -- 1.48125 1.55356 1.59574 1.64718 1.72363 Alpha virt. eigenvalues -- 1.79965 1.80984 2.11710 2.20385 2.24253 Alpha virt. eigenvalues -- 2.67695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343586 0.448123 0.392790 0.396479 -0.039776 -0.092127 2 C 0.448123 5.357873 -0.047279 -0.050002 0.404087 0.473469 3 H 0.392790 -0.047279 0.455808 -0.020157 -0.001232 0.002363 4 H 0.396479 -0.050002 -0.020157 0.454429 0.001854 0.001498 5 H -0.039776 0.404087 -0.001232 0.001854 0.454433 -0.037939 6 C -0.092127 0.473469 0.002363 0.001498 -0.037939 5.312310 7 H 0.001391 -0.051189 0.000009 0.001467 0.001866 0.397419 8 H 0.002380 -0.047631 -0.000045 0.000011 -0.001315 0.393291 9 C 0.059809 -0.063997 -0.009496 -0.007353 -0.000301 -0.015015 10 C -0.052382 -0.104967 0.000694 -0.000877 0.000919 -0.044422 11 H -0.005354 0.000799 -0.001014 -0.000239 0.000016 0.000050 12 H -0.016009 -0.005518 -0.000598 0.000707 0.000973 0.000480 13 H 0.000410 0.000611 -0.000003 0.000395 0.000007 0.000501 14 C -0.014688 -0.054173 0.000091 0.000333 0.000110 0.042522 15 H 0.000404 -0.004878 -0.000006 0.000008 0.000716 -0.012593 16 H 0.000030 0.000631 0.000000 0.000002 0.000007 -0.002235 7 8 9 10 11 12 1 C 0.001391 0.002380 0.059809 -0.052382 -0.005354 -0.016009 2 C -0.051189 -0.047631 -0.063997 -0.104967 0.000799 -0.005518 3 H 0.000009 -0.000045 -0.009496 0.000694 -0.001014 -0.000598 4 H 0.001467 0.000011 -0.007353 -0.000877 -0.000239 0.000707 5 H 0.001866 -0.001315 -0.000301 0.000919 0.000016 0.000973 6 C 0.397419 0.393291 -0.015015 -0.044422 0.000050 0.000480 7 H 0.458566 -0.020805 0.000299 -0.000723 0.000001 0.000008 8 H -0.020805 0.458193 0.000072 0.000494 0.000000 -0.000006 9 C 0.000299 0.000072 5.363311 0.446962 0.391379 0.399240 10 C -0.000723 0.000494 0.446962 5.317204 -0.044985 -0.050612 11 H 0.000001 0.000000 0.391379 -0.044985 0.450375 -0.020618 12 H 0.000008 -0.000006 0.399240 -0.050612 -0.020618 0.464332 13 H 0.000270 -0.000002 -0.038813 0.405487 -0.001342 0.001839 14 C -0.005456 -0.005428 -0.094234 0.472005 0.002350 0.001905 15 H 0.000550 -0.000470 0.001805 -0.051859 0.000012 0.001360 16 H -0.000187 -0.000505 0.002361 -0.045377 -0.000043 0.000013 13 14 15 16 1 C 0.000410 -0.014688 0.000404 0.000030 2 C 0.000611 -0.054173 -0.004878 0.000631 3 H -0.000003 0.000091 -0.000006 0.000000 4 H 0.000395 0.000333 0.000008 0.000002 5 H 0.000007 0.000110 0.000716 0.000007 6 C 0.000501 0.042522 -0.012593 -0.002235 7 H 0.000270 -0.005456 0.000550 -0.000187 8 H -0.000002 -0.005428 -0.000470 -0.000505 9 C -0.038813 -0.094234 0.001805 0.002361 10 C 0.405487 0.472005 -0.051859 -0.045377 11 H -0.001342 0.002350 0.000012 -0.000043 12 H 0.001839 0.001905 0.001360 0.000013 13 H 0.452655 -0.037249 0.001844 -0.001413 14 C -0.037249 5.324741 0.400373 0.391875 15 H 0.001844 0.400373 0.466585 -0.021239 16 H -0.001413 0.391875 -0.021239 0.453511 Mulliken atomic charges: 1 1 C -0.425065 2 C -0.255959 3 H 0.228076 4 H 0.221445 5 H 0.215576 6 C -0.419572 7 H 0.216514 8 H 0.221765 9 C -0.436028 10 C -0.247560 11 H 0.228614 12 H 0.222505 13 H 0.214806 14 C -0.425075 15 H 0.217388 16 H 0.222570 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024457 2 C -0.040383 6 C 0.018707 9 C 0.015091 10 C -0.032754 14 C 0.014882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.839496 2 C -0.465518 3 H 0.488524 4 H 0.379338 5 H 0.435217 6 C -0.857515 7 H 0.378166 8 H 0.498032 9 C -0.829807 10 C -0.521889 11 H 0.514939 12 H 0.336377 13 H 0.468674 14 C -0.846473 15 H 0.337628 16 H 0.523802 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.028367 2 C -0.030301 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.018683 7 H 0.000000 8 H 0.000000 9 C 0.021510 10 C -0.053216 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.014958 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 573.8621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1472 Y= -0.0296 Z= 0.0506 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1286 YY= -47.0327 ZZ= -36.0644 XY= 0.8673 XZ= -0.0787 YZ= 1.4263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2800 YY= -7.6241 ZZ= 3.3442 XY= 0.8673 XZ= -0.0787 YZ= 1.4263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3020 YYY= 0.9272 ZZZ= 0.3824 XYY= -0.2074 XXY= 0.3447 XXZ= 0.1566 XZZ= 0.0693 YZZ= -0.7078 YYZ= 2.0240 XYZ= -0.1763 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.6632 YYYY= -408.9735 ZZZZ= -91.3471 XXXY= 3.4593 XXXZ= -0.9399 YYYX= 4.0965 YYYZ= 7.2857 ZZZX= -0.1121 ZZZY= 2.7075 XXYY= -118.3437 XXZZ= -69.8942 YYZZ= -74.7972 XXYZ= 4.6910 YYXZ= 0.1268 ZZXY= 0.3944 N-N= 2.304111647164D+02 E-N=-9.989790202873D+02 KE= 2.311342866137D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.738 1.125 66.929 0.327 -3.971 49.799 Calling FoFJK, ICntrl= 100147 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 -0.019021074 -0.028673130 0.029221075 2 6 -0.006294333 0.067075332 -0.046226992 3 1 0.000181319 0.012259456 -0.006513586 4 1 0.000349566 0.007808877 -0.001828763 5 1 -0.000014447 -0.000584954 0.000109590 6 6 0.021923777 -0.020227981 0.031560850 7 1 0.000063486 0.007424873 -0.001591329 8 1 0.001115605 0.008089268 -0.004208406 9 6 -0.010907359 0.024038415 -0.035673104 10 6 -0.013636676 -0.053037233 0.039254847 11 1 -0.000841321 -0.008865013 0.006397619 12 1 0.001155799 -0.014798306 0.007168100 13 1 0.000108345 0.000665050 -0.000257527 14 6 0.027085358 0.017882079 -0.027351842 15 1 -0.001416538 -0.013693709 0.005851831 16 1 0.000148495 -0.005363023 0.004087638 ------------------------------------------------------------------- Cartesian Forces: Max 0.067075332 RMS 0.020397842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018043966 RMS 0.003480542 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02313 0.00286 0.00339 0.00578 0.00776 Eigenvalues --- 0.00827 0.00894 0.00964 0.01048 0.01149 Eigenvalues --- 0.01190 0.01203 0.01232 0.01240 0.01251 Eigenvalues --- 0.01492 0.01659 0.01935 0.02058 0.02505 Eigenvalues --- 0.03259 0.03600 0.03738 0.04674 0.05967 Eigenvalues --- 0.06329 0.06533 0.07714 0.18701 0.23306 Eigenvalues --- 0.23965 0.26542 0.26882 0.28631 0.28953 Eigenvalues --- 0.29853 0.31934 0.32361 0.32711 0.34168 Eigenvalues --- 0.39050 0.39116 Eigenvectors required to have negative eigenvalues: R4 R21 R23 R6 R16 1 0.30496 -0.28704 -0.19068 0.18090 0.17639 R26 R25 R15 R7 D1 1 -0.16956 -0.16281 0.16034 0.14540 0.14456 RFO step: Lambda0=8.810770339D-04 Lambda=-3.12323809D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.01359251 RMS(Int)= 0.00046202 Iteration 2 RMS(Cart)= 0.00025385 RMS(Int)= 0.00039077 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00039077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 -0.01161 0.00000 -0.02345 -0.02318 2.60076 R2 2.02627 -0.00222 0.00000 -0.00163 -0.00160 2.02467 R3 2.02948 0.00008 0.00000 -0.00038 -0.00051 2.02897 R4 4.19645 -0.00129 0.00000 -0.00246 -0.00215 4.19430 R5 5.02880 0.00069 0.00000 0.04209 0.04229 5.07109 R6 4.67681 0.00322 0.00000 0.04113 0.04105 4.71787 R7 4.57529 -0.00153 0.00000 0.01003 0.00970 4.58500 R8 2.03254 -0.00015 0.00000 0.00035 0.00035 2.03288 R9 2.62394 -0.01804 0.00000 -0.01687 -0.01587 2.60807 R10 4.82870 0.00225 0.00000 0.06166 0.06177 4.89047 R11 4.85408 0.01242 0.00000 0.13017 0.12978 4.98387 R12 4.68584 0.00517 0.00000 0.07145 0.07188 4.75772 R13 4.93127 -0.00023 0.00000 0.03033 0.03001 4.96128 R14 4.79668 0.00323 0.00000 0.06259 0.06279 4.85947 R15 4.50791 0.00385 0.00000 0.05432 0.05414 4.56205 R16 4.90696 -0.00335 0.00000 -0.01814 -0.01833 4.88862 R17 5.20831 0.00160 0.00000 0.02970 0.02983 5.23814 R18 2.02949 -0.00003 0.00000 -0.00065 -0.00053 2.02895 R19 2.02628 -0.00266 0.00000 -0.00141 -0.00138 2.02490 R20 5.11970 -0.00159 0.00000 0.01236 0.01215 5.13185 R21 4.33561 -0.00004 0.00000 -0.07548 -0.07520 4.26041 R22 4.63592 -0.00073 0.00000 -0.02370 -0.02417 4.61175 R23 4.88854 0.00289 0.00000 -0.02140 -0.02139 4.86716 R24 5.30048 0.00012 0.00000 0.01931 0.01924 5.31972 R25 4.97363 -0.00222 0.00000 -0.06032 -0.06044 4.91319 R26 4.70996 0.00341 0.00000 -0.00264 -0.00281 4.70716 R27 2.62394 -0.00933 0.00000 -0.02002 -0.01999 2.60395 R28 2.02627 -0.00192 0.00000 -0.00080 -0.00081 2.02546 R29 2.02948 -0.00089 0.00000 -0.00217 -0.00258 2.02690 R30 2.03254 -0.00017 0.00000 -0.00039 -0.00039 2.03215 R31 2.62394 -0.01610 0.00000 -0.01342 -0.01276 2.61119 R32 2.02949 -0.00098 0.00000 -0.00252 -0.00244 2.02704 R33 2.02628 -0.00234 0.00000 -0.00042 -0.00050 2.02578 A1 2.11914 0.00003 0.00000 0.00270 0.00156 2.12070 A2 2.11405 0.00268 0.00000 0.00271 0.00231 2.11635 A3 1.96523 0.00321 0.00000 0.02868 0.02888 1.99411 A4 2.05000 -0.00271 0.00000 -0.00541 -0.00563 2.04437 A5 2.03719 0.00079 0.00000 0.02009 0.01992 2.05711 A6 1.27179 0.00307 0.00000 0.02764 0.02759 1.29937 A7 1.25955 0.00213 0.00000 0.02885 0.02896 1.28851 A8 1.46651 -0.00150 0.00000 -0.00449 -0.00465 1.46186 A9 2.16642 -0.00152 0.00000 -0.01061 -0.01091 2.15551 A10 0.86172 -0.00287 0.00000 -0.01228 -0.01233 0.84939 A11 0.86886 -0.00128 0.00000 -0.00918 -0.00941 0.85944 A12 0.76779 -0.00126 0.00000 -0.00625 -0.00640 0.76139 A13 2.05691 0.00066 0.00000 0.00334 0.00333 2.06024 A14 2.16936 -0.00170 0.00000 -0.00535 -0.00738 2.16198 A15 1.90876 -0.00649 0.00000 -0.03655 -0.03666 1.87210 A16 2.17596 -0.00644 0.00000 -0.04610 -0.04618 2.12978 A17 2.05692 0.00104 0.00000 0.00201 0.00203 2.05895 A18 1.70437 0.00114 0.00000 0.01888 0.01884 1.72322 A19 1.97651 -0.00057 0.00000 0.00865 0.00872 1.98523 A20 1.27838 0.00164 0.00000 0.02442 0.02449 1.30287 A21 1.72963 0.00116 0.00000 0.01791 0.01790 1.74753 A22 1.31642 0.00150 0.00000 0.02009 0.02025 1.33667 A23 1.95244 -0.00528 0.00000 -0.05381 -0.05380 1.89863 A24 2.20306 -0.00512 0.00000 -0.06232 -0.06228 2.14078 A25 0.99064 -0.00631 0.00000 -0.02006 -0.02007 0.97057 A26 1.13389 -0.00558 0.00000 -0.02629 -0.02619 1.10769 A27 0.87928 -0.00311 0.00000 -0.02381 -0.02359 0.85568 A28 0.86906 -0.00380 0.00000 -0.02066 -0.02058 0.84849 A29 1.13398 -0.00563 0.00000 -0.02388 -0.02384 1.11014 A30 1.07889 -0.00506 0.00000 -0.02818 -0.02806 1.05083 A31 2.11405 0.00399 0.00000 0.00235 0.00125 2.11530 A32 2.11915 -0.00106 0.00000 0.00059 -0.00171 2.11744 A33 1.93587 0.00287 0.00000 0.04608 0.04620 1.98207 A34 2.04999 -0.00294 0.00000 -0.00295 -0.00382 2.04617 A35 2.12042 -0.00183 0.00000 0.00811 0.00776 2.12818 A36 1.42391 -0.00168 0.00000 0.00613 0.00593 1.42984 A37 2.06583 -0.00102 0.00000 0.03062 0.03045 2.09628 A38 1.27447 0.00120 0.00000 0.03247 0.03259 1.30706 A39 1.34469 0.00267 0.00000 0.03022 0.03030 1.37499 A40 0.85378 -0.00202 0.00000 -0.00168 -0.00194 0.85184 A41 0.83557 -0.00423 0.00000 -0.00314 -0.00345 0.83212 A42 0.74322 -0.00150 0.00000 0.00271 0.00249 0.74571 A43 0.89876 -0.00355 0.00000 -0.01678 -0.01678 0.88199 A44 0.86091 -0.00155 0.00000 -0.00799 -0.00816 0.85275 A45 2.15344 -0.00013 0.00000 0.01131 0.01111 2.16455 A46 0.74958 -0.00095 0.00000 -0.00307 -0.00325 0.74633 A47 2.07130 0.00233 0.00000 0.02009 0.02019 2.09149 A48 1.34827 0.00290 0.00000 0.02215 0.02210 1.37037 A49 1.28951 -0.00036 0.00000 0.00918 0.00916 1.29866 A50 1.35960 0.00178 0.00000 0.02291 0.02287 1.38247 A51 1.94465 0.00024 0.00000 0.00914 0.00891 1.95356 A52 2.11914 -0.00100 0.00000 -0.00034 -0.00102 2.11812 A53 2.11405 0.00312 0.00000 0.00445 0.00372 2.11776 A54 2.05000 -0.00212 0.00000 -0.00411 -0.00455 2.04545 A55 0.94954 -0.00617 0.00000 -0.01477 -0.01497 0.93457 A56 1.04707 -0.00490 0.00000 -0.01529 -0.01541 1.03167 A57 1.85670 0.00120 0.00000 0.01119 0.01116 1.86787 A58 1.86328 -0.00542 0.00000 -0.04424 -0.04441 1.81886 A59 0.82851 -0.00267 0.00000 -0.01642 -0.01639 0.81212 A60 0.81888 -0.00339 0.00000 -0.01343 -0.01349 0.80539 A61 2.16170 -0.00110 0.00000 -0.00108 -0.00107 2.16063 A62 1.04829 -0.00482 0.00000 -0.01374 -0.01389 1.03440 A63 0.96392 -0.00408 0.00000 -0.01405 -0.01417 0.94976 A64 1.45993 0.00123 0.00000 0.01385 0.01385 1.47377 A65 2.05648 -0.00442 0.00000 -0.04671 -0.04687 2.00960 A66 1.81680 -0.00641 0.00000 -0.02633 -0.02662 1.79018 A67 1.88488 0.00129 0.00000 0.00837 0.00844 1.89332 A68 2.02593 -0.00563 0.00000 -0.02968 -0.02993 1.99600 A69 1.49437 0.00126 0.00000 0.00985 0.00990 1.50427 A70 2.05691 0.00131 0.00000 0.00596 0.00590 2.06281 A71 2.16936 -0.00302 0.00000 -0.01090 -0.01232 2.15704 A72 2.05692 0.00171 0.00000 0.00494 0.00486 2.06178 A73 0.84535 -0.00240 0.00000 -0.00001 -0.00021 0.84513 A74 0.86962 -0.00479 0.00000 -0.00662 -0.00695 0.86267 A75 2.18510 -0.00182 0.00000 0.02092 0.02065 2.20575 A76 0.73026 -0.00121 0.00000 0.00475 0.00453 0.73479 A77 1.90302 -0.00030 0.00000 0.02896 0.02879 1.93181 A78 1.38465 0.00097 0.00000 0.02412 0.02407 1.40872 A79 2.03674 0.00230 0.00000 0.03872 0.03871 2.07545 A80 1.24101 -0.00081 0.00000 0.02288 0.02281 1.26382 A81 1.42742 0.00256 0.00000 0.02199 0.02214 1.44956 A82 2.11405 0.00485 0.00000 0.00511 0.00341 2.11746 A83 2.11915 -0.00221 0.00000 -0.00350 -0.00521 2.11394 A84 2.04999 -0.00264 0.00000 -0.00160 -0.00273 2.04726 D1 0.00000 -0.00569 0.00000 -0.04595 -0.04616 -0.04616 D2 -3.14159 0.00051 0.00000 0.02393 0.02363 -3.11796 D3 -1.95554 -0.00294 0.00000 -0.04477 -0.04487 -2.00041 D4 -1.59024 -0.00467 0.00000 -0.05006 -0.04988 -1.64012 D5 -3.14159 0.00143 0.00000 0.01949 0.01945 -3.12214 D6 0.00000 0.00763 0.00000 0.08937 0.08925 0.08925 D7 1.18605 0.00418 0.00000 0.02067 0.02074 1.20679 D8 1.55135 0.00245 0.00000 0.01538 0.01573 1.56708 D9 1.45087 -0.00011 0.00000 0.00496 0.00498 1.45585 D10 -1.69072 0.00609 0.00000 0.07485 0.07477 -1.61595 D11 -0.50467 0.00264 0.00000 0.00614 0.00626 -0.49841 D12 -0.13937 0.00092 0.00000 0.00085 0.00126 -0.13811 D13 2.54072 0.00063 0.00000 0.00440 0.00461 2.54533 D14 2.99213 0.00192 0.00000 0.00723 0.00758 2.99971 D15 -1.98500 0.00042 0.00000 0.00483 0.00501 -1.98000 D16 2.08753 0.00085 0.00000 0.01839 0.01850 2.10603 D17 3.06347 0.00010 0.00000 -0.00028 -0.00025 3.06322 D18 -2.76830 0.00139 0.00000 0.00255 0.00272 -2.76558 D19 -1.46224 -0.00012 0.00000 0.00015 0.00014 -1.46210 D20 2.61029 0.00031 0.00000 0.01370 0.01364 2.62393 D21 2.03479 -0.00013 0.00000 -0.00183 -0.00180 2.03299 D22 2.48621 0.00116 0.00000 0.00100 0.00117 2.48738 D23 -2.49092 -0.00034 0.00000 -0.00140 -0.00141 -2.49233 D24 1.58161 0.00009 0.00000 0.01216 0.01209 1.59370 D25 0.00000 -0.00807 0.00000 -0.10217 -0.10209 -0.10209 D26 3.14158 -0.00212 0.00000 -0.00037 -0.00011 3.14147 D27 1.61857 -0.00672 0.00000 -0.06490 -0.06483 1.55374 D28 3.14159 -0.00187 0.00000 -0.03228 -0.03235 3.10925 D29 -0.00001 0.00408 0.00000 0.06951 0.06963 0.06962 D30 -1.52302 -0.00052 0.00000 0.00498 0.00491 -1.51811 D31 -1.18708 -0.00358 0.00000 -0.04577 -0.04545 -1.23253 D32 1.95450 0.00237 0.00000 0.05603 0.05653 2.01103 D33 0.43149 -0.00223 0.00000 -0.00850 -0.00819 0.42330 D34 -1.58786 -0.00155 0.00000 -0.03019 -0.03096 -1.61882 D35 1.55373 0.00440 0.00000 0.07161 0.07101 1.62474 D36 0.03072 -0.00020 0.00000 0.00708 0.00629 0.03701 D37 -1.54825 0.00066 0.00000 0.00739 0.00733 -1.54092 D38 -2.53713 -0.00043 0.00000 0.00004 0.00006 -2.53708 D39 -2.07988 0.00119 0.00000 0.01712 0.01709 -2.06279 D40 2.56750 0.00110 0.00000 0.01758 0.01750 2.58499 D41 1.57861 0.00001 0.00000 0.01023 0.01022 1.58883 D42 2.03586 0.00163 0.00000 0.02730 0.02726 2.06312 D43 3.06122 0.00043 0.00000 -0.00053 -0.00038 3.06084 D44 2.07234 -0.00066 0.00000 -0.00788 -0.00766 2.06468 D45 2.52958 0.00096 0.00000 0.00920 0.00938 2.53896 D46 -2.76895 0.00131 0.00000 0.00290 0.00314 -2.76581 D47 2.52535 0.00022 0.00000 -0.00445 -0.00413 2.52122 D48 2.98260 0.00184 0.00000 0.01262 0.01290 2.99550 D49 -2.45425 -0.00063 0.00000 -0.00131 -0.00127 -2.45552 D50 2.46128 0.00116 0.00000 -0.00198 -0.00193 2.45934 D51 -3.10411 -0.00038 0.00000 -0.00308 -0.00306 -3.10717 D52 -1.75128 -0.00128 0.00000 -0.00474 -0.00465 -1.75592 D53 -3.11894 0.00051 0.00000 -0.00541 -0.00531 -3.12424 D54 -2.40114 -0.00103 0.00000 -0.00651 -0.00643 -2.40757 D55 3.06438 0.00113 0.00000 0.00413 0.00416 3.06854 D56 1.69672 0.00292 0.00000 0.00346 0.00350 1.70022 D57 2.41452 0.00139 0.00000 0.00236 0.00237 2.41689 D58 1.02501 -0.00018 0.00000 -0.01724 -0.01679 1.00822 D59 -1.59740 -0.00084 0.00000 -0.00186 -0.00222 -1.59962 D60 -2.58048 -0.00258 0.00000 -0.01185 -0.01216 -2.59264 D61 -1.97875 -0.00269 0.00000 -0.01935 -0.01972 -1.99847 D62 2.52323 0.00057 0.00000 0.00050 0.00044 2.52368 D63 1.54016 -0.00117 0.00000 -0.00949 -0.00950 1.53066 D64 2.14189 -0.00128 0.00000 -0.01699 -0.01706 2.12483 D65 -2.13284 0.00041 0.00000 0.00912 0.00884 -2.12400 D66 -3.11592 -0.00133 0.00000 -0.00087 -0.00111 -3.11703 D67 -2.51419 -0.00144 0.00000 -0.00837 -0.00866 -2.52285 D68 -2.59738 -0.00031 0.00000 0.00964 0.00930 -2.58809 D69 2.70272 -0.00204 0.00000 -0.00035 -0.00065 2.70208 D70 -2.97873 -0.00215 0.00000 -0.00786 -0.00820 -2.98694 D71 2.00921 -0.00002 0.00000 0.01164 0.01142 2.02064 D72 -2.53038 -0.00127 0.00000 -0.00023 -0.00065 -2.53103 D73 -2.99004 -0.00241 0.00000 -0.00090 -0.00137 -2.99142 D74 -2.03430 -0.00195 0.00000 -0.00887 -0.00934 -2.04364 D75 2.04946 -0.00046 0.00000 -0.00513 -0.00538 2.04408 D76 -2.10507 -0.00023 0.00000 0.00665 0.00642 -2.09865 D77 -2.56473 -0.00137 0.00000 0.00598 0.00570 -2.55904 D78 -1.60899 -0.00091 0.00000 -0.00199 -0.00227 -1.61126 D79 2.47477 0.00058 0.00000 0.00175 0.00169 2.47646 D80 -3.11893 -0.00111 0.00000 0.00045 0.00024 -3.11869 D81 2.70460 -0.00225 0.00000 -0.00022 -0.00048 2.70411 D82 -2.62285 -0.00179 0.00000 -0.00819 -0.00845 -2.63130 D83 1.46092 -0.00030 0.00000 -0.00445 -0.00449 1.45643 D84 1.90241 0.00025 0.00000 0.02699 0.02662 1.92903 D85 0.99847 0.00121 0.00000 -0.01897 -0.01871 0.97976 D86 -0.47613 0.00211 0.00000 0.00648 0.00657 -0.46955 D87 -0.12385 0.00081 0.00000 0.00321 0.00344 -0.12041 D88 1.61014 -0.00029 0.00000 0.00092 0.00085 1.61099 D89 -1.53146 0.00548 0.00000 0.06231 0.06207 -1.46939 D90 -2.08626 -0.00258 0.00000 -0.03491 -0.03491 -2.12117 D91 -1.73399 -0.00387 0.00000 -0.03818 -0.03805 -1.77203 D92 0.00000 -0.00497 0.00000 -0.04047 -0.04063 -0.04063 D93 -3.14159 0.00080 0.00000 0.02091 0.02059 -3.12101 D94 1.05533 0.00464 0.00000 0.03226 0.03236 1.08768 D95 1.40761 0.00334 0.00000 0.02899 0.02922 1.43682 D96 -3.14159 0.00224 0.00000 0.02670 0.02663 -3.11496 D97 0.00000 0.00801 0.00000 0.08808 0.08785 0.08785 D98 0.39459 -0.00158 0.00000 -0.00735 -0.00715 0.38744 D99 -1.05613 -0.00393 0.00000 -0.05927 -0.05919 -1.11532 D100 2.08545 0.00205 0.00000 0.04555 0.04573 2.13118 D101 0.01779 -0.00010 0.00000 0.00171 0.00141 0.01920 D102 -1.43294 -0.00245 0.00000 -0.05021 -0.05062 -1.48356 D103 1.70864 0.00353 0.00000 0.05461 0.05430 1.76294 D104 1.45073 -0.00580 0.00000 -0.05210 -0.05186 1.39887 D105 0.00000 -0.00815 0.00000 -0.10403 -0.10390 -0.10390 D106 3.14158 -0.00218 0.00000 0.00080 0.00102 -3.14058 D107 -1.69087 -0.00003 0.00000 0.00929 0.00933 -1.68154 D108 3.14159 -0.00238 0.00000 -0.04264 -0.04271 3.09888 D109 -0.00001 0.00359 0.00000 0.06218 0.06221 0.06219 Item Value Threshold Converged? Maximum Force 0.018044 0.000450 NO RMS Force 0.003481 0.000300 NO Maximum Displacement 0.096509 0.001800 NO RMS Displacement 0.013681 0.001200 NO Predicted change in Energy=-1.497596D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851695 0.345937 0.004805 2 6 0 -2.123828 0.658836 0.426555 3 1 0 0.010498 0.606422 0.585055 4 1 0 -0.678824 -0.116790 -0.948506 5 1 0 -2.235977 1.138064 1.383119 6 6 0 -3.268591 0.323659 -0.267662 7 1 0 -3.216976 -0.129458 -1.239669 8 1 0 -4.240014 0.588172 0.099148 9 6 0 -0.958059 -1.514679 1.210250 10 6 0 -2.080525 -1.974938 0.556808 11 1 0 0.025781 -1.810987 0.905173 12 1 0 -1.035007 -0.894481 2.081961 13 1 0 -1.944858 -2.613911 -0.297430 14 6 0 -3.367985 -1.604935 0.895722 15 1 0 -3.565411 -1.001302 1.760165 16 1 0 -4.213787 -1.988471 0.360286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376264 0.000000 3 H 1.071410 2.140845 0.000000 4 H 1.073686 2.140193 1.830303 0.000000 5 H 2.107950 1.075756 2.442581 3.071784 0.000000 6 C 2.432308 1.380131 3.399927 2.713749 2.110598 7 H 2.714640 2.143054 3.779911 2.554828 3.073758 8 H 3.398277 2.142529 4.278234 3.778441 2.442770 9 C 2.219528 2.587926 2.414134 2.586946 2.949577 10 C 2.683504 2.637348 3.322137 2.771903 3.224552 11 H 2.496587 3.309066 2.438561 2.608236 3.747117 12 H 2.426276 2.517676 2.363582 3.148872 2.462102 13 H 3.169708 3.356644 3.869463 2.874431 4.121446 14 C 3.306260 2.625396 4.049786 3.584318 3.007165 15 H 3.501513 2.571523 4.093016 4.056062 2.546850 16 H 4.108466 3.373508 4.962719 4.208573 3.838378 6 7 8 9 10 6 C 0.000000 7 H 1.073674 0.000000 8 H 1.071531 1.831401 0.000000 9 C 3.301858 3.608829 4.053116 0.000000 10 C 2.715657 2.815074 3.382657 1.377953 0.000000 11 H 4.096967 4.235960 4.960105 1.071826 2.141206 12 H 3.463161 4.047156 4.049922 1.072589 2.141631 13 H 3.222184 2.945947 3.959589 2.110730 1.075368 14 C 2.254510 2.599948 2.490920 2.432040 1.381780 15 H 2.440431 3.143329 2.395932 2.713714 2.144975 16 H 2.575589 2.647530 2.589974 3.398041 2.142338 11 12 13 14 15 11 H 0.000000 12 H 1.830324 0.000000 13 H 2.444250 3.073397 0.000000 14 C 3.400028 2.711954 2.113513 0.000000 15 H 3.779320 2.553019 3.075776 1.072666 0.000000 16 H 4.278123 3.776986 2.443728 1.071995 1.831545 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 1.145438 1.164791 0.271738 2 6 0 1.227986 -0.044596 -0.379930 3 1 0 1.258048 2.092255 -0.252713 4 1 0 1.024737 1.216351 1.337372 5 1 0 1.366950 -0.035862 -1.446638 6 6 0 1.064099 -1.265968 0.241482 7 1 0 0.951069 -1.337232 1.306809 8 1 0 1.136939 -2.183927 -0.306445 9 6 0 -1.006510 1.255780 -0.264119 10 6 0 -1.300338 0.064284 0.362583 11 1 0 -1.128460 2.194930 0.237815 12 1 0 -0.704924 1.285381 -1.293010 13 1 0 -1.621689 0.095554 1.388338 14 6 0 -1.138166 -1.172480 -0.231919 15 1 0 -0.857266 -1.262914 -1.263195 16 1 0 -1.380454 -2.075413 0.292657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4519008 3.9846062 2.4619658 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 230.7815898593 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) = -231.584877553 A.U. after 15 cycles Convg = 0.2720D-08 -V/T = 2.0016 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 -0.009702564 -0.025105229 0.023344592 2 6 -0.003247808 0.055032365 -0.032708337 3 1 0.000805245 0.010442792 -0.005390157 4 1 0.000267140 0.006560819 -0.001565929 5 1 -0.000010316 0.000205010 -0.000190249 6 6 0.010130054 -0.021899760 0.024620155 7 1 0.000008253 0.006283423 -0.001318826 8 1 0.000249381 0.007185835 -0.004003403 9 6 -0.003903502 0.020870149 -0.028713974 10 6 -0.008241468 -0.042850449 0.029179280 11 1 -0.000121415 -0.007300217 0.005538464 12 1 0.000803785 -0.012468774 0.006582424 13 1 0.000029948 0.000315475 -0.000133145 14 6 0.014781743 0.018933920 -0.024578638 15 1 -0.001230450 -0.011805871 0.005528014 16 1 -0.000618026 -0.004399487 0.003809731 ------------------------------------------------------------------- Cartesian Forces: Max 0.055032365 RMS 0.016176887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009512109 RMS 0.002307125 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 --- -0.02315 0.00286 0.00347 0.00579 0.00780 Eigenvalues --- 0.00826 0.00894 0.00955 0.01058 0.01148 Eigenvalues --- 0.01185 0.01203 0.01231 0.01240 0.01253 Eigenvalues --- 0.01491 0.01657 0.01934 0.02056 0.02480 Eigenvalues --- 0.03256 0.03596 0.03733 0.04670 0.05958 Eigenvalues --- 0.06321 0.06517 0.07692 0.18680 0.23300 Eigenvalues --- 0.23954 0.26536 0.26876 0.28601 0.28935 Eigenvalues --- 0.29858 0.31924 0.32344 0.32699 0.34182 Eigenvalues --- 0.39050 0.39115 Eigenvectors required to have negative eigenvalues: R4 R21 R23 R6 R16 1 -0.30572 0.28846 0.19119 -0.18189 -0.17559 R26 R25 R15 R7 D1 1 0.17079 0.16286 -0.16212 -0.14594 -0.14363 RFO step: Lambda0=1.908883261D-04 Lambda=-2.39908265D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.01335665 RMS(Int)= 0.00051624 Iteration 2 RMS(Cart)= 0.00028065 RMS(Int)= 0.00043614 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00043614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60076 -0.00526 0.00000 -0.00743 -0.00688 2.59389 R2 2.02467 -0.00102 0.00000 -0.00007 0.00011 2.02478 R3 2.02897 0.00007 0.00000 -0.00028 -0.00030 2.02867 R4 4.19430 -0.00158 0.00000 -0.03237 -0.03228 4.16202 R5 5.07109 0.00148 0.00000 0.03074 0.03075 5.10184 R6 4.71787 0.00215 0.00000 0.02515 0.02493 4.74279 R7 4.58500 -0.00089 0.00000 -0.00066 -0.00110 4.58390 R8 2.03288 -0.00008 0.00000 0.00017 0.00017 2.03306 R9 2.60807 -0.00874 0.00000 -0.00533 -0.00443 2.60364 R10 4.89047 0.00278 0.00000 0.05462 0.05465 4.94512 R11 4.98387 0.00951 0.00000 0.12622 0.12608 5.10995 R12 4.75772 0.00468 0.00000 0.07635 0.07696 4.83468 R13 4.96128 0.00117 0.00000 0.03390 0.03359 4.99486 R14 4.85947 0.00342 0.00000 0.06767 0.06819 4.92767 R15 4.56205 0.00290 0.00000 0.04330 0.04294 4.60499 R16 4.88862 -0.00272 0.00000 -0.03743 -0.03761 4.85101 R17 5.23814 0.00163 0.00000 0.02370 0.02389 5.26203 R18 2.02895 -0.00002 0.00000 -0.00038 -0.00030 2.02865 R19 2.02490 -0.00119 0.00000 0.00023 0.00033 2.02523 R20 5.13185 0.00007 0.00000 0.01169 0.01143 5.14328 R21 4.26041 -0.00127 0.00000 -0.07466 -0.07467 4.18574 R22 4.61175 -0.00071 0.00000 -0.01992 -0.02039 4.59136 R23 4.86716 0.00133 0.00000 -0.02103 -0.02115 4.84601 R24 5.31972 0.00067 0.00000 0.01553 0.01562 5.33534 R25 4.91319 -0.00238 0.00000 -0.06150 -0.06164 4.85155 R26 4.70716 0.00203 0.00000 0.00051 0.00028 4.70743 R27 2.60395 -0.00417 0.00000 -0.00645 -0.00626 2.59769 R28 2.02546 -0.00086 0.00000 0.00026 0.00033 2.02579 R29 2.02690 -0.00039 0.00000 -0.00131 -0.00154 2.02536 R30 2.03215 -0.00008 0.00000 -0.00030 -0.00030 2.03185 R31 2.61119 -0.00775 0.00000 -0.00418 -0.00367 2.60752 R32 2.02704 -0.00049 0.00000 -0.00130 -0.00125 2.02580 R33 2.02578 -0.00102 0.00000 0.00061 0.00060 2.02638 A1 2.12070 -0.00001 0.00000 -0.00023 -0.00211 2.11859 A2 2.11635 0.00108 0.00000 -0.00138 -0.00214 2.11422 A3 1.99411 0.00261 0.00000 0.03559 0.03574 2.02985 A4 2.04437 -0.00138 0.00000 -0.00309 -0.00362 2.04075 A5 2.05711 0.00133 0.00000 0.03276 0.03263 2.08974 A6 1.29937 0.00240 0.00000 0.03553 0.03560 1.33498 A7 1.28851 0.00204 0.00000 0.03639 0.03663 1.32514 A8 1.46186 -0.00071 0.00000 -0.00037 -0.00044 1.46142 A9 2.15551 -0.00083 0.00000 -0.00431 -0.00455 2.15096 A10 0.84939 -0.00147 0.00000 -0.00684 -0.00704 0.84235 A11 0.85944 -0.00072 0.00000 -0.00544 -0.00573 0.85372 A12 0.76139 -0.00065 0.00000 -0.00315 -0.00334 0.75805 A13 2.06024 0.00030 0.00000 0.00221 0.00229 2.06253 A14 2.16198 -0.00114 0.00000 -0.00863 -0.01094 2.15103 A15 1.87210 -0.00429 0.00000 -0.04050 -0.04056 1.83154 A16 2.12978 -0.00455 0.00000 -0.05162 -0.05172 2.07807 A17 2.05895 0.00055 0.00000 0.00232 0.00247 2.06142 A18 1.72322 0.00111 0.00000 0.02359 0.02351 1.74673 A19 1.98523 0.00007 0.00000 0.01470 0.01465 1.99988 A20 1.30287 0.00148 0.00000 0.02836 0.02844 1.33131 A21 1.74753 0.00110 0.00000 0.02262 0.02254 1.77007 A22 1.33667 0.00136 0.00000 0.02500 0.02516 1.36183 A23 1.89863 -0.00381 0.00000 -0.05062 -0.05060 1.84804 A24 2.14078 -0.00399 0.00000 -0.06033 -0.06036 2.08042 A25 0.97057 -0.00336 0.00000 -0.01471 -0.01482 0.95575 A26 1.10769 -0.00315 0.00000 -0.02187 -0.02191 1.08578 A27 0.85568 -0.00198 0.00000 -0.02133 -0.02124 0.83444 A28 0.84849 -0.00233 0.00000 -0.01966 -0.01967 0.82882 A29 1.11014 -0.00319 0.00000 -0.02051 -0.02058 1.08955 A30 1.05083 -0.00300 0.00000 -0.02575 -0.02576 1.02507 A31 2.11530 0.00178 0.00000 -0.00192 -0.00301 2.11229 A32 2.11744 -0.00070 0.00000 -0.00321 -0.00557 2.11187 A33 1.98207 0.00262 0.00000 0.04620 0.04633 2.02840 A34 2.04617 -0.00152 0.00000 -0.00345 -0.00435 2.04182 A35 2.12818 -0.00091 0.00000 0.00686 0.00661 2.13479 A36 1.42984 -0.00080 0.00000 0.00603 0.00593 1.43577 A37 2.09628 0.00021 0.00000 0.03356 0.03349 2.12977 A38 1.30706 0.00142 0.00000 0.03518 0.03543 1.34249 A39 1.37499 0.00198 0.00000 0.03091 0.03109 1.40608 A40 0.85184 -0.00109 0.00000 -0.00156 -0.00186 0.84998 A41 0.83212 -0.00214 0.00000 -0.00133 -0.00162 0.83050 A42 0.74571 -0.00071 0.00000 0.00255 0.00233 0.74804 A43 0.88199 -0.00189 0.00000 -0.01162 -0.01180 0.87019 A44 0.85275 -0.00079 0.00000 -0.00351 -0.00377 0.84899 A45 2.16455 0.00063 0.00000 0.02190 0.02168 2.18622 A46 0.74633 -0.00043 0.00000 0.00021 -0.00003 0.74630 A47 2.09149 0.00192 0.00000 0.02521 0.02520 2.11669 A48 1.37037 0.00212 0.00000 0.02779 0.02788 1.39825 A49 1.29866 0.00028 0.00000 0.01671 0.01684 1.31550 A50 1.38247 0.00167 0.00000 0.02855 0.02855 1.41102 A51 1.95356 0.00061 0.00000 0.01935 0.01923 1.97280 A52 2.11812 -0.00053 0.00000 -0.00126 -0.00248 2.11564 A53 2.11776 0.00131 0.00000 -0.00104 -0.00226 2.11550 A54 2.04545 -0.00111 0.00000 -0.00260 -0.00342 2.04203 A55 0.93457 -0.00317 0.00000 -0.00895 -0.00923 0.92535 A56 1.03167 -0.00257 0.00000 -0.01006 -0.01027 1.02139 A57 1.86787 0.00086 0.00000 0.01146 0.01147 1.87934 A58 1.81886 -0.00360 0.00000 -0.03852 -0.03873 1.78013 A59 0.81212 -0.00159 0.00000 -0.01327 -0.01336 0.79876 A60 0.80539 -0.00197 0.00000 -0.01163 -0.01179 0.79361 A61 2.16063 -0.00049 0.00000 0.00110 0.00103 2.16166 A62 1.03440 -0.00255 0.00000 -0.00934 -0.00958 1.02482 A63 0.94976 -0.00219 0.00000 -0.01014 -0.01035 0.93941 A64 1.47377 0.00095 0.00000 0.01361 0.01363 1.48740 A65 2.00960 -0.00322 0.00000 -0.04196 -0.04218 1.96742 A66 1.79018 -0.00395 0.00000 -0.02784 -0.02811 1.76206 A67 1.89332 0.00089 0.00000 0.00951 0.00957 1.90289 A68 1.99600 -0.00370 0.00000 -0.03230 -0.03256 1.96344 A69 1.50427 0.00092 0.00000 0.01075 0.01080 1.51508 A70 2.06281 0.00068 0.00000 0.00390 0.00383 2.06664 A71 2.15704 -0.00186 0.00000 -0.01110 -0.01261 2.14443 A72 2.06178 0.00095 0.00000 0.00403 0.00398 2.06576 A73 0.84513 -0.00121 0.00000 0.00069 0.00045 0.84558 A74 0.86267 -0.00250 0.00000 -0.00555 -0.00589 0.85677 A75 2.20575 -0.00044 0.00000 0.02189 0.02163 2.22737 A76 0.73479 -0.00051 0.00000 0.00476 0.00453 0.73932 A77 1.93181 0.00041 0.00000 0.03119 0.03117 1.96297 A78 1.40872 0.00106 0.00000 0.02477 0.02476 1.43349 A79 2.07545 0.00210 0.00000 0.03643 0.03639 2.11184 A80 1.26382 0.00010 0.00000 0.02580 0.02589 1.28971 A81 1.44956 0.00171 0.00000 0.02132 0.02152 1.47108 A82 2.11746 0.00221 0.00000 -0.00180 -0.00355 2.11390 A83 2.11394 -0.00126 0.00000 -0.00426 -0.00589 2.10805 A84 2.04726 -0.00141 0.00000 -0.00298 -0.00414 2.04312 D1 -0.04616 -0.00451 0.00000 -0.05826 -0.05836 -0.10451 D2 -3.11796 0.00050 0.00000 0.01243 0.01194 -3.10601 D3 -2.00041 -0.00306 0.00000 -0.05961 -0.05964 -2.06006 D4 -1.64012 -0.00398 0.00000 -0.06392 -0.06364 -1.70376 D5 -3.12214 0.00141 0.00000 0.02931 0.02926 -3.09288 D6 0.08925 0.00642 0.00000 0.10000 0.09956 0.18880 D7 1.20679 0.00286 0.00000 0.02796 0.02797 1.23476 D8 1.56708 0.00194 0.00000 0.02365 0.02397 1.59106 D9 1.45585 -0.00001 0.00000 0.00656 0.00668 1.46253 D10 -1.61595 0.00500 0.00000 0.07725 0.07698 -1.53897 D11 -0.49841 0.00144 0.00000 0.00520 0.00539 -0.49301 D12 -0.13811 0.00052 0.00000 0.00089 0.00140 -0.13672 D13 2.54533 0.00040 0.00000 0.00175 0.00207 2.54739 D14 2.99971 0.00106 0.00000 0.00356 0.00399 3.00371 D15 -1.98000 0.00038 0.00000 0.00420 0.00447 -1.97552 D16 2.10603 0.00082 0.00000 0.01496 0.01531 2.12134 D17 3.06322 0.00002 0.00000 -0.00055 -0.00046 3.06276 D18 -2.76558 0.00067 0.00000 0.00126 0.00146 -2.76411 D19 -1.46210 -0.00001 0.00000 0.00190 0.00194 -1.46016 D20 2.62393 0.00043 0.00000 0.01266 0.01278 2.63671 D21 2.03299 -0.00013 0.00000 -0.00212 -0.00204 2.03095 D22 2.48738 0.00053 0.00000 -0.00031 -0.00011 2.48727 D23 -2.49233 -0.00015 0.00000 0.00033 0.00037 -2.49196 D24 1.59370 0.00029 0.00000 0.01109 0.01120 1.60490 D25 -0.10209 -0.00674 0.00000 -0.10707 -0.10662 -0.20871 D26 3.14147 -0.00142 0.00000 -0.00482 -0.00441 3.13706 D27 1.55374 -0.00520 0.00000 -0.07057 -0.07026 1.48348 D28 3.10925 -0.00172 0.00000 -0.03642 -0.03636 3.07289 D29 0.06962 0.00360 0.00000 0.06583 0.06585 0.13547 D30 -1.51811 -0.00018 0.00000 0.00007 0.00001 -1.51810 D31 -1.23253 -0.00268 0.00000 -0.04071 -0.04050 -1.27303 D32 2.01103 0.00265 0.00000 0.06154 0.06171 2.07274 D33 0.42330 -0.00113 0.00000 -0.00421 -0.00413 0.41916 D34 -1.61882 -0.00153 0.00000 -0.02960 -0.03022 -1.64903 D35 1.62474 0.00379 0.00000 0.07265 0.07200 1.69674 D36 0.03701 0.00001 0.00000 0.00690 0.00615 0.04316 D37 -1.54092 0.00053 0.00000 0.01022 0.01015 -1.53077 D38 -2.53708 -0.00015 0.00000 0.00257 0.00261 -2.53447 D39 -2.06279 0.00105 0.00000 0.01909 0.01910 -2.04370 D40 2.58499 0.00091 0.00000 0.01632 0.01648 2.60147 D41 1.58883 0.00022 0.00000 0.00868 0.00894 1.59777 D42 2.06312 0.00143 0.00000 0.02520 0.02543 2.08855 D43 3.06084 0.00021 0.00000 -0.00025 -0.00009 3.06075 D44 2.06468 -0.00048 0.00000 -0.00789 -0.00763 2.05705 D45 2.53896 0.00073 0.00000 0.00863 0.00886 2.54782 D46 -2.76581 0.00068 0.00000 0.00232 0.00252 -2.76329 D47 2.52122 -0.00001 0.00000 -0.00533 -0.00503 2.51619 D48 2.99550 0.00120 0.00000 0.01120 0.01146 3.00696 D49 -2.45552 -0.00021 0.00000 0.00118 0.00119 -2.45433 D50 2.45934 0.00050 0.00000 -0.00214 -0.00212 2.45723 D51 -3.10717 -0.00023 0.00000 -0.00203 -0.00205 -3.10922 D52 -1.75592 -0.00051 0.00000 -0.00144 -0.00139 -1.75731 D53 -3.12424 0.00020 0.00000 -0.00476 -0.00470 -3.12894 D54 -2.40757 -0.00053 0.00000 -0.00465 -0.00463 -2.41220 D55 3.06854 0.00076 0.00000 0.00620 0.00623 3.07477 D56 1.70022 0.00147 0.00000 0.00288 0.00292 1.70314 D57 2.41689 0.00073 0.00000 0.00299 0.00299 2.41988 D58 1.00822 -0.00074 0.00000 -0.02478 -0.02423 0.98398 D59 -1.59962 -0.00066 0.00000 -0.00503 -0.00544 -1.60506 D60 -2.59264 -0.00174 0.00000 -0.01420 -0.01458 -2.60722 D61 -1.99847 -0.00207 0.00000 -0.02406 -0.02446 -2.02293 D62 2.52368 0.00026 0.00000 -0.00156 -0.00162 2.52206 D63 1.53066 -0.00081 0.00000 -0.01073 -0.01075 1.51991 D64 2.12483 -0.00114 0.00000 -0.02059 -0.02063 2.10420 D65 -2.12400 0.00043 0.00000 0.00997 0.00970 -2.11430 D66 -3.11703 -0.00065 0.00000 0.00080 0.00057 -3.11646 D67 -2.52285 -0.00098 0.00000 -0.00906 -0.00931 -2.53216 D68 -2.58809 0.00007 0.00000 0.00995 0.00964 -2.57845 D69 2.70208 -0.00101 0.00000 0.00078 0.00051 2.70258 D70 -2.98694 -0.00134 0.00000 -0.00908 -0.00938 -2.99631 D71 2.02064 0.00036 0.00000 0.01270 0.01250 2.03314 D72 -2.53103 -0.00074 0.00000 -0.00061 -0.00100 -2.53203 D73 -2.99142 -0.00130 0.00000 -0.00100 -0.00148 -2.99290 D74 -2.04364 -0.00146 0.00000 -0.01282 -0.01331 -2.05695 D75 2.04408 -0.00046 0.00000 -0.00635 -0.00663 2.03746 D76 -2.09865 0.00004 0.00000 0.00653 0.00633 -2.09232 D77 -2.55904 -0.00053 0.00000 0.00613 0.00585 -2.55319 D78 -1.61126 -0.00069 0.00000 -0.00568 -0.00598 -1.61723 D79 2.47646 0.00032 0.00000 0.00079 0.00071 2.47717 D80 -3.11869 -0.00052 0.00000 0.00143 0.00124 -3.11745 D81 2.70411 -0.00109 0.00000 0.00103 0.00075 2.70486 D82 -2.63130 -0.00125 0.00000 -0.01078 -0.01107 -2.64237 D83 1.45643 -0.00024 0.00000 -0.00431 -0.00439 1.45204 D84 1.92903 0.00082 0.00000 0.02801 0.02760 1.95663 D85 0.97976 0.00018 0.00000 -0.01859 -0.01839 0.96136 D86 -0.46955 0.00120 0.00000 0.00676 0.00688 -0.46267 D87 -0.12041 0.00053 0.00000 0.00462 0.00489 -0.11553 D88 1.61099 -0.00022 0.00000 0.00037 0.00040 1.61139 D89 -1.46939 0.00429 0.00000 0.06245 0.06223 -1.40715 D90 -2.12117 -0.00255 0.00000 -0.04592 -0.04594 -2.16711 D91 -1.77203 -0.00322 0.00000 -0.04806 -0.04793 -1.81997 D92 -0.04063 -0.00396 0.00000 -0.05231 -0.05242 -0.09305 D93 -3.12101 0.00054 0.00000 0.00977 0.00941 -3.11159 D94 1.08768 0.00346 0.00000 0.04305 0.04301 1.13069 D95 1.43682 0.00279 0.00000 0.04091 0.04101 1.47783 D96 -3.11496 0.00204 0.00000 0.03666 0.03653 -3.07844 D97 0.08785 0.00655 0.00000 0.09875 0.09836 0.18621 D98 0.38744 -0.00082 0.00000 -0.00463 -0.00457 0.38287 D99 -1.11532 -0.00328 0.00000 -0.05753 -0.05730 -1.17262 D100 2.13118 0.00213 0.00000 0.04704 0.04711 2.17829 D101 0.01920 -0.00001 0.00000 0.00129 0.00101 0.02021 D102 -1.48356 -0.00247 0.00000 -0.05160 -0.05172 -1.53528 D103 1.76294 0.00294 0.00000 0.05296 0.05269 1.81563 D104 1.39887 -0.00430 0.00000 -0.05486 -0.05462 1.34425 D105 -0.10390 -0.00675 0.00000 -0.10776 -0.10734 -0.21124 D106 -3.14058 -0.00135 0.00000 -0.00319 -0.00293 3.13967 D107 -1.68154 0.00022 0.00000 0.00719 0.00719 -1.67435 D108 3.09888 -0.00224 0.00000 -0.04570 -0.04554 3.05334 D109 0.06219 0.00317 0.00000 0.05886 0.05888 0.12107 Item Value Threshold Converged? Maximum Force 0.009512 0.000450 NO RMS Force 0.002307 0.000300 NO Maximum Displacement 0.103900 0.001800 NO RMS Displacement 0.013426 0.001200 NO Predicted change in Energy=-1.226733D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859801 0.343363 0.018155 2 6 0 -2.124063 0.697081 0.418939 3 1 0 0.005346 0.634306 0.579324 4 1 0 -0.688045 -0.113316 -0.938089 5 1 0 -2.236250 1.193045 1.367033 6 6 0 -3.264561 0.309921 -0.250136 7 1 0 -3.209955 -0.131611 -1.227123 8 1 0 -4.234916 0.603630 0.097280 9 6 0 -0.962448 -1.515907 1.194316 10 6 0 -2.080476 -2.002956 0.559939 11 1 0 0.020988 -1.831941 0.907676 12 1 0 -1.042667 -0.919421 2.081146 13 1 0 -1.946330 -2.645144 -0.291923 14 6 0 -3.359503 -1.594133 0.877598 15 1 0 -3.554175 -1.020577 1.762092 16 1 0 -4.208402 -1.995200 0.359554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372626 0.000000 3 H 1.071466 2.136363 0.000000 4 H 1.073527 2.135513 1.828189 0.000000 5 H 2.106192 1.075848 2.440785 3.068731 0.000000 6 C 2.419911 1.377785 3.389030 2.700156 2.110111 7 H 2.701767 2.139021 3.766702 2.538485 3.071231 8 H 3.386059 2.137264 4.267684 3.763814 2.440153 9 C 2.202448 2.616844 2.436854 2.567043 2.998471 10 C 2.699776 2.704067 3.362467 2.784545 3.300014 11 H 2.509778 3.352023 2.488059 2.619781 3.802194 12 H 2.425695 2.558403 2.401639 3.145051 2.529251 13 H 3.194976 3.421605 3.914449 2.900166 4.191407 14 C 3.277353 2.643169 4.046865 3.553340 3.044603 15 H 3.487306 2.607610 4.099728 4.040892 2.606362 16 H 4.098605 3.405345 4.971748 4.197413 3.881920 6 7 8 9 10 6 C 0.000000 7 H 1.073515 0.000000 8 H 1.071705 1.828980 0.000000 9 C 3.274113 3.582029 4.050305 0.000000 10 C 2.721705 2.823340 3.413203 1.374641 0.000000 11 H 4.089369 4.229360 4.970057 1.072001 2.136894 12 H 3.447169 4.032670 4.055349 1.071774 2.136625 13 H 3.236030 2.964658 3.992949 2.110002 1.075208 14 C 2.214999 2.567331 2.491065 2.419153 1.379838 15 H 2.429643 3.137540 2.423439 2.699032 2.140567 16 H 2.564398 2.643369 2.612165 3.385671 2.137355 11 12 13 14 15 11 H 0.000000 12 H 1.827864 0.000000 13 H 2.443497 3.070210 0.000000 14 C 3.388979 2.696570 2.114110 0.000000 15 H 3.764323 2.533713 3.073006 1.072005 0.000000 16 H 4.267884 3.760726 2.442093 1.072313 1.828939 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 1.099235 1.191024 0.277014 2 6 0 1.273068 -0.009916 -0.364566 3 1 0 1.228836 2.122176 -0.236989 4 1 0 0.965792 1.237632 1.341195 5 1 0 1.448192 0.001900 -1.426000 6 6 0 1.076938 -1.228604 0.247499 7 1 0 0.960727 -1.300683 1.312269 8 1 0 1.219186 -2.145176 -0.289355 9 6 0 -1.034672 1.220030 -0.267390 10 6 0 -1.335789 0.027096 0.345695 11 1 0 -1.216519 2.156994 0.220684 12 1 0 -0.744091 1.256779 -1.298366 13 1 0 -1.678972 0.047821 1.364453 14 6 0 -1.084343 -1.198415 -0.236413 15 1 0 -0.818331 -1.275709 -1.272008 16 1 0 -1.331453 -2.109021 0.273085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4985529 3.9521704 2.4571663 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 230.8443109484 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) = -231.597087636 A.U. after 12 cycles Convg = 0.7936D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005374043 -0.020508883 0.019277285 2 6 -0.001065145 0.041825233 -0.023984957 3 1 0.000944300 0.008372862 -0.004615785 4 1 0.000335184 0.005160196 -0.001038197 5 1 -0.000015077 0.000842436 -0.000548549 6 6 0.004170167 -0.020307394 0.019993306 7 1 -0.000156671 0.005005514 -0.000937727 8 1 -0.000148358 0.005754506 -0.003750722 9 6 -0.000816572 0.017032952 -0.023221002 10 6 -0.004753951 -0.031973793 0.021524284 11 1 0.000121612 -0.005624696 0.004669049 12 1 0.000808481 -0.010163020 0.005625307 13 1 -0.000027413 0.000039207 -0.000010248 14 6 0.008172423 0.017576050 -0.021080329 15 1 -0.001270331 -0.009823798 0.004733120 16 1 -0.000924608 -0.003207372 0.003365163 ------------------------------------------------------------------- Cartesian Forces: Max 0.041825233 RMS 0.012633466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006939305 RMS 0.001641668 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 --- -0.02320 0.00286 0.00387 0.00590 0.00784 Eigenvalues --- 0.00825 0.00893 0.00946 0.01072 0.01148 Eigenvalues --- 0.01184 0.01204 0.01230 0.01242 0.01264 Eigenvalues --- 0.01490 0.01651 0.01930 0.02051 0.02456 Eigenvalues --- 0.03243 0.03585 0.03719 0.04671 0.05928 Eigenvalues --- 0.06292 0.06471 0.07628 0.18627 0.23282 Eigenvalues --- 0.23924 0.26519 0.26857 0.28499 0.28886 Eigenvalues --- 0.29811 0.31891 0.32288 0.32654 0.34154 Eigenvalues --- 0.39049 0.39113 Eigenvectors required to have negative eigenvalues: R4 R21 R23 R6 R16 1 0.30564 -0.29229 -0.19234 0.18283 0.17375 R26 R25 R15 R7 D2 1 -0.17175 -0.16437 0.16422 0.14647 0.14226 RFO step: Lambda0=7.933934278D-06 Lambda=-1.80156649D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.01318225 RMS(Int)= 0.00056640 Iteration 2 RMS(Cart)= 0.00030304 RMS(Int)= 0.00046597 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00046597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59389 -0.00228 0.00000 0.00219 0.00290 2.59679 R2 2.02478 -0.00044 0.00000 0.00106 0.00139 2.02616 R3 2.02867 0.00006 0.00000 0.00008 0.00013 2.02881 R4 4.16202 -0.00168 0.00000 -0.05728 -0.05736 4.10467 R5 5.10184 0.00134 0.00000 0.01627 0.01615 5.11799 R6 4.74279 0.00137 0.00000 0.00932 0.00903 4.75182 R7 4.58390 -0.00056 0.00000 -0.01020 -0.01066 4.57324 R8 2.03306 -0.00009 0.00000 0.00005 0.00005 2.03311 R9 2.60364 -0.00386 0.00000 -0.00015 0.00060 2.60423 R10 4.94512 0.00246 0.00000 0.04472 0.04461 4.98973 R11 5.10995 0.00694 0.00000 0.11465 0.11458 5.22453 R12 4.83468 0.00400 0.00000 0.08047 0.08116 4.91584 R13 4.99486 0.00146 0.00000 0.03323 0.03290 5.02777 R14 4.92767 0.00323 0.00000 0.07221 0.07287 5.00054 R15 4.60499 0.00209 0.00000 0.03217 0.03168 4.63667 R16 4.85101 -0.00227 0.00000 -0.05546 -0.05558 4.79543 R17 5.26203 0.00127 0.00000 0.01430 0.01453 5.27656 R18 2.02865 0.00000 0.00000 -0.00010 -0.00005 2.02860 R19 2.02523 -0.00040 0.00000 0.00139 0.00153 2.02675 R20 5.14328 0.00049 0.00000 0.00669 0.00645 5.14972 R21 4.18574 -0.00191 0.00000 -0.07284 -0.07293 4.11281 R22 4.59136 -0.00067 0.00000 -0.01624 -0.01666 4.57470 R23 4.84601 0.00036 0.00000 -0.02284 -0.02299 4.82302 R24 5.33534 0.00072 0.00000 0.00907 0.00927 5.34461 R25 4.85155 -0.00230 0.00000 -0.06230 -0.06238 4.78918 R26 4.70743 0.00107 0.00000 0.00103 0.00074 4.70817 R27 2.59769 -0.00165 0.00000 0.00228 0.00256 2.60025 R28 2.02579 -0.00035 0.00000 0.00103 0.00119 2.02697 R29 2.02536 -0.00007 0.00000 0.00002 -0.00004 2.02532 R30 2.03185 -0.00002 0.00000 -0.00010 -0.00010 2.03174 R31 2.60752 -0.00326 0.00000 0.00008 0.00044 2.60796 R32 2.02580 -0.00020 0.00000 -0.00019 -0.00015 2.02564 R33 2.02638 -0.00031 0.00000 0.00140 0.00143 2.02780 A1 2.11859 -0.00006 0.00000 -0.00343 -0.00592 2.11267 A2 2.11422 0.00025 0.00000 -0.00515 -0.00616 2.10806 A3 2.02985 0.00208 0.00000 0.04058 0.04067 2.07052 A4 2.04075 -0.00079 0.00000 -0.00428 -0.00513 2.03562 A5 2.08974 0.00145 0.00000 0.04244 0.04241 2.13215 A6 1.33498 0.00189 0.00000 0.04140 0.04158 1.37655 A7 1.32514 0.00180 0.00000 0.04166 0.04205 1.36718 A8 1.46142 -0.00032 0.00000 0.00119 0.00122 1.46265 A9 2.15096 -0.00043 0.00000 -0.00048 -0.00065 2.15031 A10 0.84235 -0.00072 0.00000 -0.00257 -0.00284 0.83952 A11 0.85372 -0.00038 0.00000 -0.00218 -0.00252 0.85120 A12 0.75805 -0.00034 0.00000 -0.00101 -0.00124 0.75681 A13 2.06253 0.00009 0.00000 0.00078 0.00096 2.06349 A14 2.15103 -0.00077 0.00000 -0.01048 -0.01280 2.13824 A15 1.83154 -0.00279 0.00000 -0.04187 -0.04185 1.78969 A16 2.07807 -0.00317 0.00000 -0.05399 -0.05404 2.02402 A17 2.06142 0.00023 0.00000 0.00181 0.00206 2.06348 A18 1.74673 0.00101 0.00000 0.02762 0.02747 1.77419 A19 1.99988 0.00037 0.00000 0.01985 0.01971 2.01960 A20 1.33131 0.00127 0.00000 0.03173 0.03179 1.36310 A21 1.77007 0.00098 0.00000 0.02627 0.02612 1.79619 A22 1.36183 0.00117 0.00000 0.02891 0.02904 1.39086 A23 1.84804 -0.00270 0.00000 -0.04595 -0.04592 1.80212 A24 2.08042 -0.00301 0.00000 -0.05638 -0.05647 2.02395 A25 0.95575 -0.00171 0.00000 -0.01065 -0.01081 0.94494 A26 1.08578 -0.00175 0.00000 -0.01786 -0.01797 1.06781 A27 0.83444 -0.00126 0.00000 -0.01877 -0.01878 0.81566 A28 0.82882 -0.00141 0.00000 -0.01828 -0.01832 0.81050 A29 1.08955 -0.00177 0.00000 -0.01744 -0.01760 1.07195 A30 1.02507 -0.00178 0.00000 -0.02280 -0.02288 1.00219 A31 2.11229 0.00057 0.00000 -0.00527 -0.00629 2.10601 A32 2.11187 -0.00044 0.00000 -0.00521 -0.00742 2.10445 A33 2.02840 0.00223 0.00000 0.04531 0.04546 2.07386 A34 2.04182 -0.00087 0.00000 -0.00609 -0.00692 2.03490 A35 2.13479 -0.00036 0.00000 0.00484 0.00465 2.13944 A36 1.43577 -0.00030 0.00000 0.00478 0.00475 1.44052 A37 2.12977 0.00078 0.00000 0.03428 0.03424 2.16401 A38 1.34249 0.00139 0.00000 0.03564 0.03591 1.37840 A39 1.40608 0.00145 0.00000 0.02969 0.02985 1.43594 A40 0.84998 -0.00053 0.00000 -0.00132 -0.00163 0.84836 A41 0.83050 -0.00095 0.00000 0.00021 -0.00004 0.83045 A42 0.74804 -0.00029 0.00000 0.00200 0.00179 0.74984 A43 0.87019 -0.00103 0.00000 -0.00791 -0.00823 0.86196 A44 0.84899 -0.00043 0.00000 -0.00027 -0.00059 0.84840 A45 2.18622 0.00085 0.00000 0.02864 0.02845 2.21467 A46 0.74630 -0.00019 0.00000 0.00235 0.00205 0.74835 A47 2.11669 0.00146 0.00000 0.02759 0.02743 2.14412 A48 1.39825 0.00159 0.00000 0.03146 0.03168 1.42993 A49 1.31550 0.00056 0.00000 0.02245 0.02275 1.33825 A50 1.41102 0.00144 0.00000 0.03128 0.03134 1.44236 A51 1.97280 0.00075 0.00000 0.02781 0.02782 2.00062 A52 2.11564 -0.00031 0.00000 -0.00309 -0.00468 2.11096 A53 2.11550 0.00037 0.00000 -0.00564 -0.00723 2.10827 A54 2.04203 -0.00068 0.00000 -0.00453 -0.00578 2.03625 A55 0.92535 -0.00156 0.00000 -0.00465 -0.00497 0.92037 A56 1.02139 -0.00131 0.00000 -0.00558 -0.00584 1.01556 A57 1.87934 0.00063 0.00000 0.01109 0.01112 1.89046 A58 1.78013 -0.00239 0.00000 -0.03224 -0.03248 1.74765 A59 0.79876 -0.00099 0.00000 -0.01060 -0.01078 0.78797 A60 0.79361 -0.00115 0.00000 -0.01016 -0.01037 0.78324 A61 2.16166 -0.00022 0.00000 0.00144 0.00129 2.16295 A62 1.02482 -0.00131 0.00000 -0.00540 -0.00569 1.01913 A63 0.93941 -0.00115 0.00000 -0.00619 -0.00646 0.93295 A64 1.48740 0.00070 0.00000 0.01236 0.01239 1.49979 A65 1.96742 -0.00231 0.00000 -0.03566 -0.03593 1.93149 A66 1.76206 -0.00241 0.00000 -0.02763 -0.02786 1.73420 A67 1.90289 0.00061 0.00000 0.00956 0.00959 1.91248 A68 1.96344 -0.00242 0.00000 -0.03245 -0.03269 1.93075 A69 1.51508 0.00065 0.00000 0.01030 0.01034 1.52542 A70 2.06664 0.00031 0.00000 0.00169 0.00164 2.06827 A71 2.14443 -0.00114 0.00000 -0.01070 -0.01215 2.13228 A72 2.06576 0.00048 0.00000 0.00279 0.00277 2.06854 A73 0.84558 -0.00058 0.00000 0.00067 0.00040 0.84598 A74 0.85677 -0.00122 0.00000 -0.00475 -0.00509 0.85168 A75 2.22737 0.00019 0.00000 0.02008 0.01980 2.24718 A76 0.73932 -0.00016 0.00000 0.00428 0.00406 0.74338 A77 1.96297 0.00077 0.00000 0.03267 0.03273 1.99570 A78 1.43349 0.00099 0.00000 0.02310 0.02309 1.45658 A79 2.11184 0.00171 0.00000 0.03272 0.03266 2.14450 A80 1.28971 0.00056 0.00000 0.02760 0.02777 1.31749 A81 1.47108 0.00114 0.00000 0.01888 0.01907 1.49015 A82 2.11390 0.00076 0.00000 -0.00627 -0.00793 2.10597 A83 2.10805 -0.00070 0.00000 -0.00442 -0.00580 2.10226 A84 2.04312 -0.00084 0.00000 -0.00655 -0.00766 2.03547 D1 -0.10451 -0.00346 0.00000 -0.06502 -0.06496 -0.16947 D2 -3.10601 0.00032 0.00000 0.00176 0.00130 -3.10471 D3 -2.06006 -0.00281 0.00000 -0.06932 -0.06923 -2.12929 D4 -1.70376 -0.00325 0.00000 -0.07241 -0.07205 -1.77581 D5 -3.09288 0.00133 0.00000 0.03705 0.03694 -3.05594 D6 0.18880 0.00512 0.00000 0.10383 0.10320 0.29200 D7 1.23476 0.00199 0.00000 0.03275 0.03266 1.26743 D8 1.59106 0.00155 0.00000 0.02967 0.02984 1.62090 D9 1.46253 0.00017 0.00000 0.01057 0.01081 1.47335 D10 -1.53897 0.00395 0.00000 0.07735 0.07707 -1.46190 D11 -0.49301 0.00082 0.00000 0.00627 0.00654 -0.48647 D12 -0.13672 0.00038 0.00000 0.00318 0.00372 -0.13300 D13 2.54739 0.00032 0.00000 0.00072 0.00112 2.54851 D14 3.00371 0.00064 0.00000 0.00180 0.00228 3.00599 D15 -1.97552 0.00037 0.00000 0.00414 0.00448 -1.97105 D16 2.12134 0.00080 0.00000 0.01296 0.01344 2.13478 D17 3.06276 0.00001 0.00000 0.00012 0.00023 3.06299 D18 -2.76411 0.00033 0.00000 0.00120 0.00140 -2.76271 D19 -1.46016 0.00006 0.00000 0.00354 0.00360 -1.45656 D20 2.63671 0.00049 0.00000 0.01236 0.01255 2.64926 D21 2.03095 -0.00006 0.00000 -0.00081 -0.00067 2.03028 D22 2.48727 0.00026 0.00000 0.00027 0.00049 2.48776 D23 -2.49196 -0.00001 0.00000 0.00261 0.00269 -2.48928 D24 1.60490 0.00042 0.00000 0.01143 0.01164 1.61655 D25 -0.20871 -0.00534 0.00000 -0.10653 -0.10589 -0.31460 D26 3.13706 -0.00085 0.00000 -0.00860 -0.00814 3.12892 D27 1.48348 -0.00392 0.00000 -0.07315 -0.07277 1.41071 D28 3.07289 -0.00155 0.00000 -0.03971 -0.03955 3.03334 D29 0.13547 0.00294 0.00000 0.05821 0.05821 0.19368 D30 -1.51810 -0.00013 0.00000 -0.00634 -0.00643 -1.52453 D31 -1.27303 -0.00201 0.00000 -0.03577 -0.03562 -1.30865 D32 2.07274 0.00248 0.00000 0.06215 0.06213 2.13487 D33 0.41916 -0.00059 0.00000 -0.00240 -0.00251 0.41666 D34 -1.64903 -0.00141 0.00000 -0.02850 -0.02892 -1.67795 D35 1.69674 0.00308 0.00000 0.06943 0.06884 1.76557 D36 0.04316 0.00001 0.00000 0.00488 0.00420 0.04736 D37 -1.53077 0.00048 0.00000 0.01320 0.01314 -1.51763 D38 -2.53447 0.00003 0.00000 0.00577 0.00584 -2.52863 D39 -2.04370 0.00092 0.00000 0.02044 0.02046 -2.02323 D40 2.60147 0.00084 0.00000 0.01690 0.01721 2.61868 D41 1.59777 0.00039 0.00000 0.00948 0.00991 1.60768 D42 2.08855 0.00128 0.00000 0.02415 0.02453 2.11307 D43 3.06075 0.00014 0.00000 0.00098 0.00114 3.06189 D44 2.05705 -0.00031 0.00000 -0.00645 -0.00616 2.05089 D45 2.54782 0.00058 0.00000 0.00823 0.00846 2.55628 D46 -2.76329 0.00037 0.00000 0.00260 0.00275 -2.76055 D47 2.51619 -0.00007 0.00000 -0.00482 -0.00455 2.51164 D48 3.00696 0.00082 0.00000 0.00985 0.01007 3.01703 D49 -2.45433 0.00000 0.00000 0.00365 0.00366 -2.45067 D50 2.45723 0.00014 0.00000 -0.00301 -0.00303 2.45419 D51 -3.10922 -0.00014 0.00000 -0.00166 -0.00170 -3.11092 D52 -1.75731 -0.00014 0.00000 0.00234 0.00238 -1.75493 D53 -3.12894 0.00000 0.00000 -0.00432 -0.00431 -3.13325 D54 -2.41220 -0.00028 0.00000 -0.00297 -0.00298 -2.41518 D55 3.07477 0.00050 0.00000 0.00832 0.00835 3.08313 D56 1.70314 0.00065 0.00000 0.00167 0.00166 1.70480 D57 2.41988 0.00037 0.00000 0.00301 0.00299 2.42288 D58 0.98398 -0.00082 0.00000 -0.02762 -0.02704 0.95695 D59 -1.60506 -0.00058 0.00000 -0.00939 -0.00983 -1.61490 D60 -2.60722 -0.00124 0.00000 -0.01751 -0.01792 -2.62514 D61 -2.02293 -0.00163 0.00000 -0.02843 -0.02879 -2.05172 D62 2.52206 0.00004 0.00000 -0.00465 -0.00472 2.51735 D63 1.51991 -0.00062 0.00000 -0.01276 -0.01280 1.50710 D64 2.10420 -0.00101 0.00000 -0.02368 -0.02367 2.08053 D65 -2.11430 0.00036 0.00000 0.00962 0.00936 -2.10494 D66 -3.11646 -0.00030 0.00000 0.00151 0.00127 -3.11518 D67 -2.53216 -0.00069 0.00000 -0.00941 -0.00960 -2.54176 D68 -2.57845 0.00018 0.00000 0.00916 0.00888 -2.56957 D69 2.70258 -0.00048 0.00000 0.00105 0.00079 2.70337 D70 -2.99631 -0.00087 0.00000 -0.00987 -0.01008 -3.00639 D71 2.03314 0.00038 0.00000 0.01090 0.01076 2.04389 D72 -2.53203 -0.00047 0.00000 -0.00203 -0.00238 -2.53441 D73 -2.99290 -0.00073 0.00000 -0.00244 -0.00290 -2.99580 D74 -2.05695 -0.00115 0.00000 -0.01716 -0.01763 -2.07457 D75 2.03746 -0.00046 0.00000 -0.00825 -0.00854 2.02892 D76 -2.09232 0.00011 0.00000 0.00528 0.00512 -2.08720 D77 -2.55319 -0.00015 0.00000 0.00487 0.00461 -2.54858 D78 -1.61723 -0.00057 0.00000 -0.00985 -0.01012 -1.62736 D79 2.47717 0.00013 0.00000 -0.00094 -0.00104 2.47613 D80 -3.11745 -0.00020 0.00000 0.00180 0.00166 -3.11579 D81 2.70486 -0.00047 0.00000 0.00139 0.00114 2.70600 D82 -2.64237 -0.00089 0.00000 -0.01333 -0.01359 -2.65596 D83 1.45204 -0.00019 0.00000 -0.00442 -0.00450 1.44754 D84 1.95663 0.00087 0.00000 0.02515 0.02473 1.98136 D85 0.96136 -0.00024 0.00000 -0.01614 -0.01599 0.94538 D86 -0.46267 0.00072 0.00000 0.00756 0.00771 -0.45496 D87 -0.11553 0.00040 0.00000 0.00659 0.00685 -0.10868 D88 1.61139 -0.00011 0.00000 0.00038 0.00051 1.61190 D89 -1.40715 0.00328 0.00000 0.06000 0.05986 -1.34730 D90 -2.16711 -0.00224 0.00000 -0.05220 -0.05217 -2.21928 D91 -1.81997 -0.00255 0.00000 -0.05317 -0.05303 -1.87299 D92 -0.09305 -0.00306 0.00000 -0.05938 -0.05937 -0.15242 D93 -3.11159 0.00032 0.00000 0.00024 -0.00002 -3.11161 D94 1.13069 0.00259 0.00000 0.05088 0.05067 1.18136 D95 1.47783 0.00228 0.00000 0.04991 0.04981 1.52764 D96 -3.07844 0.00177 0.00000 0.04370 0.04347 -3.03496 D97 0.18621 0.00515 0.00000 0.10333 0.10282 0.28903 D98 0.38287 -0.00043 0.00000 -0.00246 -0.00248 0.38039 D99 -1.17262 -0.00263 0.00000 -0.05434 -0.05404 -1.22666 D100 2.17829 0.00191 0.00000 0.04486 0.04487 2.22316 D101 0.02021 -0.00001 0.00000 0.00090 0.00065 0.02086 D102 -1.53528 -0.00221 0.00000 -0.05099 -0.05091 -1.58619 D103 1.81563 0.00233 0.00000 0.04821 0.04800 1.86363 D104 1.34425 -0.00313 0.00000 -0.05418 -0.05396 1.29029 D105 -0.21124 -0.00533 0.00000 -0.10606 -0.10552 -0.31676 D106 3.13967 -0.00079 0.00000 -0.00686 -0.00661 3.13306 D107 -1.67435 0.00026 0.00000 0.00549 0.00547 -1.66888 D108 3.05334 -0.00193 0.00000 -0.04639 -0.04609 3.00726 D109 0.12107 0.00260 0.00000 0.05281 0.05282 0.17390 Item Value Threshold Converged? Maximum Force 0.006939 0.000450 NO RMS Force 0.001642 0.000300 NO Maximum Displacement 0.107030 0.001800 NO RMS Displacement 0.013243 0.001200 NO Predicted change in Energy=-9.573029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864882 0.334541 0.035374 2 6 0 -2.125134 0.732894 0.411404 3 1 0 0.002383 0.662402 0.573861 4 1 0 -0.694045 -0.113753 -0.925074 5 1 0 -2.237103 1.249683 1.348365 6 6 0 -3.262813 0.296351 -0.232239 7 1 0 -3.205374 -0.134530 -1.213780 8 1 0 -4.232205 0.618267 0.094764 9 6 0 -0.963065 -1.511507 1.175753 10 6 0 -2.081184 -2.027368 0.561701 11 1 0 0.018832 -1.851337 0.909432 12 1 0 -1.046729 -0.944793 2.081563 13 1 0 -1.948272 -2.672578 -0.288000 14 6 0 -3.353678 -1.584072 0.859774 15 1 0 -3.545956 -1.042551 1.764653 16 1 0 -4.206032 -2.000509 0.358230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374161 0.000000 3 H 1.072199 2.134875 0.000000 4 H 1.073598 2.133307 1.825989 0.000000 5 H 2.108180 1.075874 2.441322 3.067329 0.000000 6 C 2.413120 1.378100 3.383090 2.691984 2.111689 7 H 2.694126 2.135547 3.757721 2.527955 3.068905 8 H 3.379777 2.133811 4.261833 3.754265 2.439392 9 C 2.172095 2.640449 2.453619 2.537630 3.045840 10 C 2.708325 2.764700 3.402391 2.792235 3.373754 11 H 2.514555 3.394535 2.536092 2.625415 3.859822 12 H 2.420052 2.601350 2.440672 3.139249 2.601979 13 H 3.212642 3.481046 3.958529 2.920023 4.259724 14 C 3.248818 2.660580 4.048646 3.524368 3.084742 15 H 3.474903 2.646171 4.112853 4.028734 2.672215 16 H 4.089007 3.435761 4.984812 4.188170 3.926933 6 7 8 9 10 6 C 0.000000 7 H 1.073489 0.000000 8 H 1.072512 1.825753 0.000000 9 C 3.246480 3.554417 4.048673 0.000000 10 C 2.725116 2.828245 3.441556 1.375995 0.000000 11 H 4.084748 4.225039 4.983367 1.072629 2.135877 12 H 3.435862 4.021885 4.066668 1.071754 2.133552 13 H 3.247409 2.979775 4.023993 2.112177 1.075153 14 C 2.176406 2.534323 2.491456 2.412496 1.380072 15 H 2.420828 3.132341 2.453118 2.690362 2.136004 16 H 2.552231 2.637121 2.632127 3.379985 2.134737 11 12 13 14 15 11 H 0.000000 12 H 1.825139 0.000000 13 H 2.444950 3.068037 0.000000 14 C 3.383447 2.687649 2.115986 0.000000 15 H 3.754098 2.521135 3.069685 1.071924 0.000000 16 H 4.263279 3.750414 2.442697 1.073068 1.825215 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 1.072418 1.195305 0.279993 2 6 0 1.314770 -0.002863 -0.347684 3 1 0 1.246302 2.127152 -0.221042 4 1 0 0.930371 1.239742 1.343224 5 1 0 1.530465 0.009257 -1.401644 6 6 0 1.062043 -1.217631 0.252006 7 1 0 0.940352 -1.288049 1.316249 8 1 0 1.252165 -2.134382 -0.271159 9 6 0 -1.029111 1.210394 -0.268958 10 6 0 -1.365902 0.017480 0.328443 11 1 0 -1.253927 2.146756 0.203499 12 1 0 -0.755928 1.247518 -1.304646 13 1 0 -1.729514 0.034944 1.340093 14 6 0 -1.057942 -1.201757 -0.240083 15 1 0 -0.810940 -1.272903 -1.280732 16 1 0 -1.327001 -2.115599 0.253854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5313915 3.9344115 2.4522698 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 230.8240594001 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) = -231.606584673 A.U. after 12 cycles Convg = 0.6319D-08 -V/T = 2.0016 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 -0.003420261 -0.015737600 0.015769243 2 6 0.000298339 0.028837315 -0.017508066 3 1 0.000790642 0.006096454 -0.003900447 4 1 0.000450306 0.003822897 -0.000437300 5 1 -0.000007488 0.001254286 -0.000821562 6 6 0.001362275 -0.016313025 0.015783674 7 1 -0.000339607 0.003608865 -0.000525034 8 1 -0.000220817 0.004060939 -0.003294367 9 6 0.000089424 0.013374736 -0.018094661 10 6 -0.002499478 -0.021621573 0.015160760 11 1 0.000104448 -0.003913779 0.003653219 12 1 0.000952339 -0.008026009 0.004348928 13 1 -0.000065354 -0.000116291 0.000057804 14 6 0.004661390 0.014359807 -0.016507359 15 1 -0.001312252 -0.007690099 0.003616934 16 1 -0.000843904 -0.001996924 0.002698233 ------------------------------------------------------------------- Cartesian Forces: Max 0.028837315 RMS 0.009335855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004645746 RMS 0.001176990 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 --- -0.02313 0.00286 0.00424 0.00606 0.00786 Eigenvalues --- 0.00822 0.00891 0.00939 0.01074 0.01146 Eigenvalues --- 0.01185 0.01204 0.01226 0.01236 0.01287 Eigenvalues --- 0.01488 0.01641 0.01925 0.02042 0.02445 Eigenvalues --- 0.03223 0.03565 0.03696 0.04676 0.05880 Eigenvalues --- 0.06240 0.06403 0.07521 0.18546 0.23249 Eigenvalues --- 0.23877 0.26489 0.26825 0.28316 0.28820 Eigenvalues --- 0.29721 0.31833 0.32197 0.32563 0.34094 Eigenvalues --- 0.39048 0.39110 Eigenvectors required to have negative eigenvalues: R4 R21 R23 R6 R26 1 0.30588 -0.29664 -0.19375 0.18349 -0.17285 R16 R25 R15 R7 D2 1 0.17183 -0.16608 0.16591 0.14685 0.14068 RFO step: Lambda0=1.666923328D-06 Lambda=-1.24703686D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.01294973 RMS(Int)= 0.00058447 Iteration 2 RMS(Cart)= 0.00031326 RMS(Int)= 0.00046914 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00046914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59679 -0.00106 0.00000 0.00591 0.00663 2.60342 R2 2.02616 -0.00023 0.00000 0.00175 0.00215 2.02832 R3 2.02881 0.00001 0.00000 0.00022 0.00030 2.02910 R4 4.10467 -0.00163 0.00000 -0.07333 -0.07348 4.03119 R5 5.11799 0.00081 0.00000 0.00123 0.00106 5.11905 R6 4.75182 0.00071 0.00000 -0.00605 -0.00632 4.74550 R7 4.57324 -0.00040 0.00000 -0.01442 -0.01485 4.55838 R8 2.03311 -0.00011 0.00000 0.00003 0.00003 2.03314 R9 2.60423 -0.00150 0.00000 0.00321 0.00385 2.60808 R10 4.98973 0.00172 0.00000 0.03383 0.03355 5.02328 R11 5.22453 0.00465 0.00000 0.09714 0.09704 5.32157 R12 4.91584 0.00319 0.00000 0.08481 0.08545 5.00129 R13 5.02777 0.00121 0.00000 0.02730 0.02693 5.05469 R14 5.00054 0.00275 0.00000 0.07539 0.07601 5.07655 R15 4.63667 0.00134 0.00000 0.02141 0.02087 4.65754 R16 4.79543 -0.00189 0.00000 -0.06808 -0.06811 4.72732 R17 5.27656 0.00079 0.00000 0.00352 0.00378 5.28034 R18 2.02860 0.00001 0.00000 0.00022 0.00025 2.02885 R19 2.02675 -0.00010 0.00000 0.00185 0.00201 2.02877 R20 5.14972 0.00039 0.00000 -0.00352 -0.00372 5.14600 R21 4.11281 -0.00195 0.00000 -0.07588 -0.07598 4.03683 R22 4.57470 -0.00055 0.00000 -0.01502 -0.01538 4.55932 R23 4.82302 -0.00019 0.00000 -0.03088 -0.03099 4.79202 R24 5.34461 0.00052 0.00000 -0.00175 -0.00151 5.34310 R25 4.78918 -0.00198 0.00000 -0.06722 -0.06721 4.72196 R26 4.70817 0.00045 0.00000 -0.00360 -0.00393 4.70424 R27 2.60025 -0.00060 0.00000 0.00574 0.00602 2.60627 R28 2.02697 -0.00012 0.00000 0.00154 0.00173 2.02870 R29 2.02532 0.00000 0.00000 0.00083 0.00093 2.02625 R30 2.03174 0.00002 0.00000 0.00010 0.00010 2.03185 R31 2.60796 -0.00106 0.00000 0.00291 0.00319 2.61115 R32 2.02564 -0.00007 0.00000 0.00072 0.00080 2.02645 R33 2.02780 -0.00004 0.00000 0.00162 0.00165 2.02945 A1 2.11267 -0.00011 0.00000 -0.00664 -0.00938 2.10328 A2 2.10806 -0.00011 0.00000 -0.00812 -0.00922 2.09884 A3 2.07052 0.00158 0.00000 0.04304 0.04311 2.11363 A4 2.03562 -0.00056 0.00000 -0.00789 -0.00891 2.02671 A5 2.13215 0.00131 0.00000 0.04731 0.04737 2.17951 A6 1.37655 0.00144 0.00000 0.04361 0.04383 1.42038 A7 1.36718 0.00147 0.00000 0.04369 0.04417 1.41135 A8 1.46265 -0.00012 0.00000 0.00077 0.00087 1.46352 A9 2.15031 -0.00021 0.00000 0.00081 0.00066 2.15098 A10 0.83952 -0.00034 0.00000 0.00043 0.00016 0.83968 A11 0.85120 -0.00020 0.00000 -0.00013 -0.00047 0.85072 A12 0.75681 -0.00019 0.00000 -0.00005 -0.00033 0.75648 A13 2.06349 -0.00002 0.00000 -0.00022 0.00009 2.06359 A14 2.13824 -0.00049 0.00000 -0.01117 -0.01337 2.12487 A15 1.78969 -0.00175 0.00000 -0.04003 -0.03997 1.74972 A16 2.02402 -0.00213 0.00000 -0.05269 -0.05273 1.97129 A17 2.06348 0.00004 0.00000 0.00082 0.00117 2.06465 A18 1.77419 0.00085 0.00000 0.03134 0.03111 1.80530 A19 2.01960 0.00046 0.00000 0.02482 0.02461 2.04421 A20 1.36310 0.00103 0.00000 0.03520 0.03523 1.39833 A21 1.79619 0.00080 0.00000 0.02925 0.02902 1.82521 A22 1.39086 0.00094 0.00000 0.03204 0.03213 1.42299 A23 1.80212 -0.00181 0.00000 -0.04176 -0.04169 1.76043 A24 2.02395 -0.00214 0.00000 -0.05282 -0.05291 1.97104 A25 0.94494 -0.00082 0.00000 -0.00741 -0.00757 0.93737 A26 1.06781 -0.00095 0.00000 -0.01428 -0.01441 1.05340 A27 0.81566 -0.00081 0.00000 -0.01660 -0.01667 0.79899 A28 0.81050 -0.00084 0.00000 -0.01612 -0.01618 0.79432 A29 1.07195 -0.00096 0.00000 -0.01476 -0.01495 1.05700 A30 1.00219 -0.00104 0.00000 -0.01977 -0.01988 0.98231 A31 2.10601 -0.00002 0.00000 -0.00766 -0.00857 2.09743 A32 2.10445 -0.00025 0.00000 -0.00633 -0.00843 2.09603 A33 2.07386 0.00172 0.00000 0.04470 0.04485 2.11872 A34 2.03490 -0.00059 0.00000 -0.00950 -0.01024 2.02465 A35 2.13944 -0.00011 0.00000 0.00295 0.00279 2.14222 A36 1.44052 -0.00006 0.00000 0.00267 0.00268 1.44319 A37 2.16401 0.00091 0.00000 0.03522 0.03520 2.19921 A38 1.37840 0.00118 0.00000 0.03523 0.03550 1.41391 A39 1.43594 0.00103 0.00000 0.02827 0.02840 1.46434 A40 0.84836 -0.00022 0.00000 -0.00010 -0.00039 0.84796 A41 0.83045 -0.00033 0.00000 0.00235 0.00216 0.83261 A42 0.74984 -0.00011 0.00000 0.00192 0.00171 0.75155 A43 0.86196 -0.00059 0.00000 -0.00563 -0.00602 0.85595 A44 0.84840 -0.00026 0.00000 0.00144 0.00110 0.84950 A45 2.21467 0.00077 0.00000 0.02979 0.02963 2.24430 A46 0.74835 -0.00010 0.00000 0.00317 0.00283 0.75118 A47 2.14412 0.00103 0.00000 0.02690 0.02666 2.17078 A48 1.42993 0.00116 0.00000 0.03141 0.03169 1.46162 A49 1.33825 0.00064 0.00000 0.02717 0.02759 1.36585 A50 1.44236 0.00113 0.00000 0.02976 0.02984 1.47220 A51 2.00062 0.00077 0.00000 0.03464 0.03476 2.03538 A52 2.11096 -0.00022 0.00000 -0.00531 -0.00687 2.10409 A53 2.10827 -0.00003 0.00000 -0.00898 -0.01074 2.09754 A54 2.03625 -0.00054 0.00000 -0.00885 -0.01039 2.02586 A55 0.92037 -0.00074 0.00000 -0.00107 -0.00140 0.91897 A56 1.01556 -0.00063 0.00000 -0.00115 -0.00141 1.01415 A57 1.89046 0.00044 0.00000 0.00981 0.00985 1.90031 A58 1.74765 -0.00154 0.00000 -0.02685 -0.02709 1.72056 A59 0.78797 -0.00064 0.00000 -0.00850 -0.00873 0.77924 A60 0.78324 -0.00066 0.00000 -0.00808 -0.00831 0.77492 A61 2.16295 -0.00014 0.00000 -0.00013 -0.00032 2.16263 A62 1.01913 -0.00064 0.00000 -0.00156 -0.00188 1.01725 A63 0.93295 -0.00057 0.00000 -0.00184 -0.00212 0.93083 A64 1.49979 0.00049 0.00000 0.01010 0.01013 1.50992 A65 1.93149 -0.00157 0.00000 -0.02955 -0.02984 1.90166 A66 1.73420 -0.00144 0.00000 -0.02477 -0.02501 1.70920 A67 1.91248 0.00039 0.00000 0.00778 0.00780 1.92027 A68 1.93075 -0.00152 0.00000 -0.02900 -0.02923 1.90152 A69 1.52542 0.00042 0.00000 0.00767 0.00770 1.53312 A70 2.06827 0.00012 0.00000 0.00024 0.00020 2.06847 A71 2.13228 -0.00070 0.00000 -0.01018 -0.01149 2.12078 A72 2.06854 0.00020 0.00000 0.00124 0.00123 2.06976 A73 0.84598 -0.00027 0.00000 0.00138 0.00111 0.84709 A74 0.85168 -0.00055 0.00000 -0.00328 -0.00361 0.84807 A75 2.24718 0.00037 0.00000 0.01757 0.01730 2.26448 A76 0.74338 -0.00002 0.00000 0.00422 0.00401 0.74739 A77 1.99570 0.00085 0.00000 0.03555 0.03566 2.03136 A78 1.45658 0.00079 0.00000 0.01964 0.01962 1.47620 A79 2.14450 0.00122 0.00000 0.02897 0.02888 2.17338 A80 1.31749 0.00070 0.00000 0.02972 0.02993 1.34742 A81 1.49015 0.00073 0.00000 0.01572 0.01591 1.50606 A82 2.10597 0.00007 0.00000 -0.00876 -0.01030 2.09567 A83 2.10226 -0.00036 0.00000 -0.00465 -0.00573 2.09653 A84 2.03547 -0.00060 0.00000 -0.01067 -0.01174 2.02373 D1 -0.16947 -0.00252 0.00000 -0.06344 -0.06325 -0.23272 D2 -3.10471 0.00012 0.00000 -0.00370 -0.00401 -3.10872 D3 -2.12929 -0.00231 0.00000 -0.07229 -0.07206 -2.20135 D4 -1.77581 -0.00250 0.00000 -0.07393 -0.07355 -1.84936 D5 -3.05594 0.00120 0.00000 0.04343 0.04322 -3.01272 D6 0.29200 0.00384 0.00000 0.10317 0.10247 0.39447 D7 1.26743 0.00141 0.00000 0.03457 0.03442 1.30184 D8 1.62090 0.00122 0.00000 0.03294 0.03293 1.65384 D9 1.47335 0.00031 0.00000 0.01737 0.01769 1.49104 D10 -1.46190 0.00295 0.00000 0.07711 0.07694 -1.38496 D11 -0.48647 0.00052 0.00000 0.00851 0.00888 -0.47759 D12 -0.13300 0.00033 0.00000 0.00687 0.00740 -0.12560 D13 2.54851 0.00029 0.00000 0.00123 0.00165 2.55016 D14 3.00599 0.00044 0.00000 0.00188 0.00236 3.00835 D15 -1.97105 0.00034 0.00000 0.00394 0.00429 -1.96675 D16 2.13478 0.00072 0.00000 0.01227 0.01278 2.14755 D17 3.06299 0.00003 0.00000 0.00158 0.00166 3.06465 D18 -2.76271 0.00018 0.00000 0.00222 0.00237 -2.76034 D19 -1.45656 0.00008 0.00000 0.00428 0.00431 -1.45226 D20 2.64926 0.00046 0.00000 0.01262 0.01279 2.66205 D21 2.03028 0.00004 0.00000 0.00179 0.00196 2.03224 D22 2.48776 0.00019 0.00000 0.00243 0.00267 2.49043 D23 -2.48928 0.00009 0.00000 0.00450 0.00461 -2.48467 D24 1.61655 0.00047 0.00000 0.01283 0.01309 1.62964 D25 -0.31460 -0.00392 0.00000 -0.10243 -0.10175 -0.41635 D26 3.12892 -0.00047 0.00000 -0.00937 -0.00895 3.11998 D27 1.41071 -0.00284 0.00000 -0.07319 -0.07288 1.33783 D28 3.03334 -0.00128 0.00000 -0.04257 -0.04234 2.99100 D29 0.19368 0.00217 0.00000 0.05049 0.05045 0.24413 D30 -1.52453 -0.00020 0.00000 -0.01333 -0.01348 -1.53801 D31 -1.30865 -0.00143 0.00000 -0.03167 -0.03153 -1.34018 D32 2.13487 0.00202 0.00000 0.06139 0.06127 2.19614 D33 0.41666 -0.00035 0.00000 -0.00243 -0.00266 0.41400 D34 -1.67795 -0.00114 0.00000 -0.02708 -0.02730 -1.70526 D35 1.76557 0.00232 0.00000 0.06598 0.06549 1.83107 D36 0.04736 -0.00005 0.00000 0.00216 0.00156 0.04892 D37 -1.51763 0.00043 0.00000 0.01621 0.01619 -1.50144 D38 -2.52863 0.00016 0.00000 0.00958 0.00969 -2.51893 D39 -2.02323 0.00076 0.00000 0.02105 0.02107 -2.00217 D40 2.61868 0.00075 0.00000 0.01897 0.01932 2.63800 D41 1.60768 0.00048 0.00000 0.01233 0.01283 1.62051 D42 2.11307 0.00108 0.00000 0.02381 0.02420 2.13727 D43 3.06189 0.00013 0.00000 0.00279 0.00294 3.06483 D44 2.05089 -0.00014 0.00000 -0.00385 -0.00355 2.04734 D45 2.55628 0.00046 0.00000 0.00763 0.00782 2.56410 D46 -2.76055 0.00023 0.00000 0.00360 0.00369 -2.75685 D47 2.51164 -0.00005 0.00000 -0.00303 -0.00280 2.50884 D48 3.01703 0.00055 0.00000 0.00845 0.00857 3.02560 D49 -2.45067 0.00009 0.00000 0.00564 0.00567 -2.44500 D50 2.45419 -0.00005 0.00000 -0.00502 -0.00508 2.44911 D51 -3.11092 -0.00008 0.00000 -0.00238 -0.00242 -3.11333 D52 -1.75493 0.00003 0.00000 0.00559 0.00565 -1.74928 D53 -3.13325 -0.00011 0.00000 -0.00506 -0.00510 -3.13836 D54 -2.41518 -0.00014 0.00000 -0.00243 -0.00243 -2.41761 D55 3.08313 0.00033 0.00000 0.01013 0.01016 3.09328 D56 1.70480 0.00019 0.00000 -0.00052 -0.00060 1.70421 D57 2.42288 0.00016 0.00000 0.00211 0.00207 2.42495 D58 0.95695 -0.00066 0.00000 -0.02676 -0.02619 0.93075 D59 -1.61490 -0.00053 0.00000 -0.01339 -0.01382 -1.62872 D60 -2.62514 -0.00091 0.00000 -0.02034 -0.02076 -2.64590 D61 -2.05172 -0.00126 0.00000 -0.03062 -0.03093 -2.08265 D62 2.51735 -0.00011 0.00000 -0.00851 -0.00861 2.50873 D63 1.50710 -0.00048 0.00000 -0.01546 -0.01555 1.49155 D64 2.08053 -0.00084 0.00000 -0.02575 -0.02572 2.05480 D65 -2.10494 0.00025 0.00000 0.00866 0.00840 -2.09654 D66 -3.11518 -0.00012 0.00000 0.00171 0.00146 -3.11373 D67 -2.54176 -0.00048 0.00000 -0.00858 -0.00871 -2.55047 D68 -2.56957 0.00018 0.00000 0.00817 0.00794 -2.56162 D69 2.70337 -0.00020 0.00000 0.00122 0.00101 2.70438 D70 -3.00639 -0.00055 0.00000 -0.00907 -0.00916 -3.01555 D71 2.04389 0.00027 0.00000 0.00739 0.00731 2.05120 D72 -2.53441 -0.00033 0.00000 -0.00308 -0.00341 -2.53782 D73 -2.99580 -0.00044 0.00000 -0.00344 -0.00387 -2.99967 D74 -2.07457 -0.00090 0.00000 -0.01963 -0.02006 -2.09463 D75 2.02892 -0.00043 0.00000 -0.00981 -0.01010 2.01882 D76 -2.08720 0.00009 0.00000 0.00385 0.00369 -2.08350 D77 -2.54858 -0.00003 0.00000 0.00349 0.00323 -2.54535 D78 -1.62736 -0.00049 0.00000 -0.01271 -0.01296 -1.64032 D79 2.47613 -0.00001 0.00000 -0.00289 -0.00300 2.47313 D80 -3.11579 -0.00003 0.00000 0.00216 0.00207 -3.11373 D81 2.70600 -0.00015 0.00000 0.00180 0.00160 2.70761 D82 -2.65596 -0.00061 0.00000 -0.01440 -0.01458 -2.67054 D83 1.44754 -0.00013 0.00000 -0.00458 -0.00463 1.44291 D84 1.98136 0.00064 0.00000 0.02043 0.02002 2.00138 D85 0.94538 -0.00031 0.00000 -0.01339 -0.01330 0.93207 D86 -0.45496 0.00044 0.00000 0.00781 0.00795 -0.44701 D87 -0.10868 0.00031 0.00000 0.00807 0.00828 -0.10040 D88 1.61190 -0.00004 0.00000 0.00002 0.00018 1.61207 D89 -1.34730 0.00235 0.00000 0.05565 0.05554 -1.29175 D90 -2.21928 -0.00177 0.00000 -0.05190 -0.05178 -2.27105 D91 -1.87299 -0.00190 0.00000 -0.05164 -0.05146 -1.92445 D92 -0.15242 -0.00225 0.00000 -0.05968 -0.05956 -0.21197 D93 -3.11161 0.00014 0.00000 -0.00406 -0.00419 -3.11580 D94 1.18136 0.00194 0.00000 0.05558 0.05525 1.23662 D95 1.52764 0.00181 0.00000 0.05584 0.05558 1.58322 D96 -3.03496 0.00146 0.00000 0.04779 0.04748 -2.98749 D97 0.28903 0.00385 0.00000 0.10341 0.10284 0.39187 D98 0.38039 -0.00021 0.00000 -0.00019 -0.00022 0.38018 D99 -1.22666 -0.00196 0.00000 -0.05206 -0.05172 -1.27838 D100 2.22316 0.00150 0.00000 0.04130 0.04127 2.26444 D101 0.02086 0.00000 0.00000 0.00139 0.00121 0.02207 D102 -1.58619 -0.00175 0.00000 -0.05048 -0.05029 -1.63648 D103 1.86363 0.00170 0.00000 0.04287 0.04270 1.90633 D104 1.29029 -0.00216 0.00000 -0.04973 -0.04954 1.24075 D105 -0.31676 -0.00391 0.00000 -0.10160 -0.10104 -0.41780 D106 3.13306 -0.00045 0.00000 -0.00824 -0.00805 3.12502 D107 -1.66888 0.00023 0.00000 0.00600 0.00597 -1.66290 D108 3.00726 -0.00151 0.00000 -0.04587 -0.04553 2.96173 D109 0.17390 0.00194 0.00000 0.04749 0.04746 0.22136 Item Value Threshold Converged? Maximum Force 0.004646 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.107282 0.001800 NO RMS Displacement 0.013001 0.001200 NO Predicted change in Energy=-6.794926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868605 0.321712 0.055704 2 6 0 -2.126032 0.764558 0.403178 3 1 0 -0.000434 0.688790 0.569111 4 1 0 -0.696992 -0.116913 -0.909235 5 1 0 -2.237868 1.306454 1.325883 6 6 0 -3.262224 0.281474 -0.213650 7 1 0 -3.203323 -0.140405 -1.199150 8 1 0 -4.230391 0.630664 0.091781 9 6 0 -0.961798 -1.503437 1.156043 10 6 0 -2.081936 -2.046641 0.562444 11 1 0 0.017511 -1.867470 0.909208 12 1 0 -1.047203 -0.972311 2.083580 13 1 0 -1.950460 -2.693536 -0.286269 14 6 0 -3.349385 -1.573135 0.842842 15 1 0 -3.541088 -1.066104 1.768101 16 1 0 -4.205030 -2.002560 0.356209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377669 0.000000 3 H 1.073338 2.133411 0.000000 4 H 1.073755 2.131097 1.822047 0.000000 5 H 2.111387 1.075892 2.441378 3.065294 0.000000 6 C 2.409062 1.380138 3.379038 2.687558 2.114250 7 H 2.690561 2.132363 3.751375 2.523152 3.066154 8 H 3.376145 2.131484 4.257201 3.747775 2.439231 9 C 2.133214 2.658204 2.464664 2.501589 3.090743 10 C 2.708885 2.816053 3.437336 2.794238 3.442442 11 H 2.511213 3.431969 2.578847 2.623299 3.915884 12 H 2.412192 2.646570 2.479636 3.132298 2.680402 13 H 3.221657 3.530521 3.996799 2.932278 4.322217 14 C 3.219363 2.674828 4.050519 3.496505 3.124233 15 H 3.464174 2.686396 4.129584 4.019699 2.742804 16 H 4.077288 3.461414 4.996731 4.178917 3.969832 6 7 8 9 10 6 C 0.000000 7 H 1.073621 0.000000 8 H 1.073578 1.820968 0.000000 9 C 3.217752 3.525511 4.046077 0.000000 10 C 2.723145 2.827447 3.464873 1.379181 0.000000 11 H 4.078656 4.219206 4.995351 1.073543 2.135422 12 H 3.428638 4.014628 4.082827 1.072247 2.130426 13 H 3.252181 2.986887 4.048619 2.115195 1.075208 14 C 2.136199 2.498756 2.489377 2.409050 1.381758 15 H 2.412689 3.126593 2.482782 2.686748 2.131710 16 H 2.535830 2.624915 2.646590 3.377486 2.133542 11 12 13 14 15 11 H 0.000000 12 H 1.820460 0.000000 13 H 2.446315 3.065073 0.000000 14 C 3.380388 2.683367 2.118297 0.000000 15 H 3.747468 2.515510 3.065790 1.072350 0.000000 16 H 4.260741 3.743941 2.444036 1.073940 1.819672 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 1.046078 1.196829 0.279595 2 6 0 1.352067 -0.000582 -0.329133 3 1 0 1.269691 2.127666 -0.205785 4 1 0 0.898231 1.241302 1.342192 5 1 0 1.611900 0.010933 -1.373115 6 6 0 1.041423 -1.212097 0.254400 7 1 0 0.913454 -1.281689 1.318093 8 1 0 1.274300 -2.129274 -0.252675 9 6 0 -1.015494 1.206492 -0.268519 10 6 0 -1.390070 0.012680 0.311693 11 1 0 -1.278831 2.141629 0.188281 12 1 0 -0.766894 1.244636 -1.310851 13 1 0 -1.771063 0.027838 1.317022 14 6 0 -1.036043 -1.202335 -0.242978 15 1 0 -0.811775 -1.270382 -1.289404 16 1 0 -1.326781 -2.118576 0.235897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5582996 3.9336555 2.4506063 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 230.8803676804 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) = -231.613299144 A.U. after 12 cycles Convg = 0.6687D-08 -V/T = 2.0016 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 -0.001879730 -0.010900383 0.011834987 2 6 0.000476845 0.017171184 -0.011805197 3 1 0.000556776 0.003735998 -0.003013019 4 1 0.000549565 0.002534088 0.000016722 5 1 -0.000012484 0.001388403 -0.000956772 6 6 0.000116897 -0.011263160 0.011401845 7 1 -0.000438967 0.002242136 -0.000148287 8 1 -0.000189454 0.002386028 -0.002581399 9 6 0.000383680 0.009805565 -0.012520499 10 6 -0.001398358 -0.012723427 0.009406141 11 1 0.000018075 -0.002295341 0.002430127 12 1 0.001048228 -0.005829191 0.002962558 13 1 -0.000090423 -0.000150167 0.000047709 14 6 0.002645884 0.010334527 -0.011245033 15 1 -0.001201038 -0.005445118 0.002364325 16 1 -0.000585498 -0.000991144 0.001805792 ------------------------------------------------------------------- Cartesian Forces: Max 0.017171184 RMS 0.006201882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002680472 RMS 0.000780606 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02304 0.00285 0.00450 0.00619 0.00787 Eigenvalues --- 0.00818 0.00889 0.00930 0.01070 0.01142 Eigenvalues --- 0.01182 0.01202 0.01219 0.01227 0.01326 Eigenvalues --- 0.01486 0.01628 0.01918 0.02030 0.02444 Eigenvalues --- 0.03197 0.03539 0.03667 0.04680 0.05815 Eigenvalues --- 0.06166 0.06320 0.07376 0.18428 0.23199 Eigenvalues --- 0.23814 0.26446 0.26781 0.28064 0.28739 Eigenvalues --- 0.29602 0.31754 0.32074 0.32426 0.34017 Eigenvalues --- 0.39046 0.39106 Eigenvectors required to have negative eigenvalues: R4 R21 R23 R6 R26 1 0.30797 -0.29934 -0.19439 0.18426 -0.17378 R16 R15 R25 R7 D2 1 0.17130 0.16715 -0.16623 0.14789 0.13856 RFO step: Lambda0=6.652679893D-07 Lambda=-7.35794294D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.01271998 RMS(Int)= 0.00054598 Iteration 2 RMS(Cart)= 0.00030441 RMS(Int)= 0.00042670 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00042670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60342 -0.00028 0.00000 0.00767 0.00829 2.61171 R2 2.02832 -0.00014 0.00000 0.00202 0.00243 2.03075 R3 2.02910 -0.00003 0.00000 0.00038 0.00043 2.02953 R4 4.03119 -0.00142 0.00000 -0.08121 -0.08133 3.94986 R5 5.11905 0.00037 0.00000 -0.01351 -0.01369 5.10536 R6 4.74550 0.00016 0.00000 -0.02242 -0.02255 4.72295 R7 4.55838 -0.00028 0.00000 -0.01470 -0.01508 4.54330 R8 2.03314 -0.00012 0.00000 0.00008 0.00008 2.03322 R9 2.60808 -0.00042 0.00000 0.00601 0.00659 2.61467 R10 5.02328 0.00101 0.00000 0.02297 0.02258 5.04586 R11 5.32157 0.00268 0.00000 0.07347 0.07334 5.39491 R12 5.00129 0.00234 0.00000 0.08840 0.08887 5.09017 R13 5.05469 0.00075 0.00000 0.01583 0.01540 5.07010 R14 5.07655 0.00205 0.00000 0.07521 0.07568 5.15224 R15 4.65754 0.00064 0.00000 0.00907 0.00855 4.66609 R16 4.72732 -0.00145 0.00000 -0.07664 -0.07657 4.65074 R17 5.28034 0.00042 0.00000 -0.00942 -0.00916 5.27118 R18 2.02885 0.00000 0.00000 0.00047 0.00047 2.02932 R19 2.02877 -0.00001 0.00000 0.00195 0.00213 2.03090 R20 5.14600 0.00015 0.00000 -0.01916 -0.01931 5.12669 R21 4.03683 -0.00161 0.00000 -0.08391 -0.08399 3.95284 R22 4.55932 -0.00039 0.00000 -0.01656 -0.01689 4.54243 R23 4.79202 -0.00044 0.00000 -0.04590 -0.04592 4.74611 R24 5.34310 0.00025 0.00000 -0.01880 -0.01856 5.32454 R25 4.72196 -0.00150 0.00000 -0.07707 -0.07697 4.64499 R26 4.70424 0.00006 0.00000 -0.01420 -0.01452 4.68972 R27 2.60627 0.00004 0.00000 0.00695 0.00718 2.61345 R28 2.02870 0.00001 0.00000 0.00174 0.00188 2.03058 R29 2.02625 -0.00002 0.00000 0.00141 0.00165 2.02790 R30 2.03185 0.00004 0.00000 0.00029 0.00029 2.03214 R31 2.61115 -0.00010 0.00000 0.00514 0.00536 2.61650 R32 2.02645 -0.00005 0.00000 0.00148 0.00168 2.02813 R33 2.02945 0.00007 0.00000 0.00153 0.00153 2.03098 A1 2.10328 -0.00007 0.00000 -0.00848 -0.01103 2.09225 A2 2.09884 -0.00028 0.00000 -0.00968 -0.01062 2.08822 A3 2.11363 0.00109 0.00000 0.04312 0.04318 2.15681 A4 2.02671 -0.00043 0.00000 -0.01241 -0.01331 2.01339 A5 2.17951 0.00103 0.00000 0.04719 0.04729 2.22681 A6 1.42038 0.00096 0.00000 0.04149 0.04162 1.46201 A7 1.41135 0.00106 0.00000 0.04126 0.04175 1.45310 A8 1.46352 -0.00001 0.00000 -0.00258 -0.00248 1.46104 A9 2.15098 -0.00007 0.00000 -0.00071 -0.00087 2.15010 A10 0.83968 -0.00008 0.00000 0.00306 0.00288 0.84256 A11 0.85072 -0.00007 0.00000 0.00163 0.00132 0.85205 A12 0.75648 -0.00011 0.00000 0.00049 0.00020 0.75667 A13 2.06359 -0.00009 0.00000 -0.00060 -0.00015 2.06344 A14 2.12487 -0.00023 0.00000 -0.01072 -0.01273 2.11214 A15 1.74972 -0.00098 0.00000 -0.03517 -0.03511 1.71461 A16 1.97129 -0.00130 0.00000 -0.04800 -0.04804 1.92325 A17 2.06465 -0.00006 0.00000 -0.00007 0.00041 2.06506 A18 1.80530 0.00063 0.00000 0.03540 0.03508 1.84039 A19 2.04421 0.00043 0.00000 0.03066 0.03040 2.07461 A20 1.39833 0.00077 0.00000 0.03934 0.03933 1.43766 A21 1.82521 0.00058 0.00000 0.03227 0.03198 1.85719 A22 1.42299 0.00069 0.00000 0.03505 0.03512 1.45811 A23 1.76043 -0.00104 0.00000 -0.03753 -0.03740 1.72303 A24 1.97104 -0.00133 0.00000 -0.04861 -0.04866 1.92238 A25 0.93737 -0.00030 0.00000 -0.00410 -0.00424 0.93313 A26 1.05340 -0.00044 0.00000 -0.01046 -0.01061 1.04279 A27 0.79899 -0.00046 0.00000 -0.01395 -0.01406 0.78493 A28 0.79432 -0.00045 0.00000 -0.01304 -0.01312 0.78120 A29 1.05700 -0.00044 0.00000 -0.01136 -0.01156 1.04545 A30 0.98231 -0.00052 0.00000 -0.01572 -0.01581 0.96650 A31 2.09743 -0.00024 0.00000 -0.00882 -0.00955 2.08788 A32 2.09603 -0.00010 0.00000 -0.00727 -0.00925 2.08678 A33 2.11872 0.00117 0.00000 0.04429 0.04443 2.16314 A34 2.02465 -0.00043 0.00000 -0.01275 -0.01335 2.01130 A35 2.14222 -0.00001 0.00000 0.00087 0.00070 2.14292 A36 1.44319 0.00002 0.00000 -0.00081 -0.00081 1.44239 A37 2.19921 0.00077 0.00000 0.03615 0.03618 2.23539 A38 1.41391 0.00086 0.00000 0.03364 0.03390 1.44780 A39 1.46434 0.00065 0.00000 0.02636 0.02643 1.49076 A40 0.84796 -0.00006 0.00000 0.00225 0.00200 0.84997 A41 0.83261 -0.00003 0.00000 0.00530 0.00519 0.83780 A42 0.75155 -0.00004 0.00000 0.00277 0.00255 0.75410 A43 0.85595 -0.00026 0.00000 -0.00348 -0.00386 0.85208 A44 0.84950 -0.00013 0.00000 0.00276 0.00247 0.85197 A45 2.24430 0.00058 0.00000 0.02573 0.02558 2.26988 A46 0.75118 -0.00006 0.00000 0.00344 0.00314 0.75431 A47 2.17078 0.00063 0.00000 0.02347 0.02319 2.19397 A48 1.46162 0.00073 0.00000 0.02715 0.02739 1.48901 A49 1.36585 0.00061 0.00000 0.02998 0.03042 1.39627 A50 1.47220 0.00075 0.00000 0.02291 0.02296 1.49516 A51 2.03538 0.00069 0.00000 0.03957 0.03973 2.07511 A52 2.10409 -0.00014 0.00000 -0.00699 -0.00812 2.09597 A53 2.09754 -0.00018 0.00000 -0.01036 -0.01200 2.08554 A54 2.02586 -0.00045 0.00000 -0.01362 -0.01515 2.01071 A55 0.91897 -0.00025 0.00000 0.00280 0.00248 0.92145 A56 1.01415 -0.00021 0.00000 0.00409 0.00385 1.01800 A57 1.90031 0.00025 0.00000 0.00708 0.00712 1.90743 A58 1.72056 -0.00085 0.00000 -0.02150 -0.02172 1.69884 A59 0.77924 -0.00036 0.00000 -0.00588 -0.00610 0.77314 A60 0.77492 -0.00035 0.00000 -0.00495 -0.00519 0.76974 A61 2.16263 -0.00011 0.00000 -0.00352 -0.00374 2.15889 A62 1.01725 -0.00023 0.00000 0.00327 0.00299 1.02024 A63 0.93083 -0.00019 0.00000 0.00390 0.00366 0.93449 A64 1.50992 0.00029 0.00000 0.00617 0.00621 1.51613 A65 1.90166 -0.00091 0.00000 -0.02256 -0.02280 1.87885 A66 1.70920 -0.00077 0.00000 -0.01900 -0.01924 1.68995 A67 1.92027 0.00021 0.00000 0.00390 0.00392 1.92420 A68 1.90152 -0.00086 0.00000 -0.02175 -0.02196 1.87956 A69 1.53312 0.00022 0.00000 0.00246 0.00249 1.53561 A70 2.06847 0.00002 0.00000 -0.00081 -0.00084 2.06763 A71 2.12078 -0.00039 0.00000 -0.00902 -0.01009 2.11069 A72 2.06976 0.00005 0.00000 -0.00056 -0.00059 2.06917 A73 0.84709 -0.00011 0.00000 0.00327 0.00305 0.85014 A74 0.84807 -0.00020 0.00000 -0.00092 -0.00124 0.84683 A75 2.26448 0.00033 0.00000 0.01423 0.01400 2.27848 A76 0.74739 0.00001 0.00000 0.00500 0.00483 0.75221 A77 2.03136 0.00074 0.00000 0.03995 0.04011 2.07148 A78 1.47620 0.00052 0.00000 0.01378 0.01374 1.48994 A79 2.17338 0.00075 0.00000 0.02514 0.02501 2.19839 A80 1.34742 0.00065 0.00000 0.03212 0.03233 1.37975 A81 1.50606 0.00041 0.00000 0.01155 0.01172 1.51778 A82 2.09567 -0.00016 0.00000 -0.00959 -0.01098 2.08469 A83 2.09653 -0.00017 0.00000 -0.00542 -0.00617 2.09036 A84 2.02373 -0.00045 0.00000 -0.01409 -0.01509 2.00864 D1 -0.23272 -0.00162 0.00000 -0.05237 -0.05216 -0.28489 D2 -3.10872 -0.00001 0.00000 -0.00315 -0.00334 -3.11206 D3 -2.20135 -0.00165 0.00000 -0.06803 -0.06771 -2.26906 D4 -1.84936 -0.00170 0.00000 -0.06814 -0.06781 -1.91717 D5 -3.01272 0.00096 0.00000 0.04818 0.04791 -2.96480 D6 0.39447 0.00257 0.00000 0.09739 0.09674 0.49121 D7 1.30184 0.00093 0.00000 0.03251 0.03237 1.33421 D8 1.65384 0.00087 0.00000 0.03240 0.03226 1.68610 D9 1.49104 0.00039 0.00000 0.02767 0.02804 1.51907 D10 -1.38496 0.00200 0.00000 0.07689 0.07686 -1.30810 D11 -0.47759 0.00036 0.00000 0.01200 0.01249 -0.46510 D12 -0.12560 0.00030 0.00000 0.01190 0.01239 -0.11321 D13 2.55016 0.00024 0.00000 0.00239 0.00276 2.55291 D14 3.00835 0.00029 0.00000 0.00280 0.00322 3.01157 D15 -1.96675 0.00028 0.00000 0.00288 0.00322 -1.96354 D16 2.14755 0.00055 0.00000 0.01168 0.01214 2.15969 D17 3.06465 0.00003 0.00000 0.00387 0.00387 3.06853 D18 -2.76034 0.00007 0.00000 0.00427 0.00434 -2.75600 D19 -1.45226 0.00006 0.00000 0.00436 0.00433 -1.44792 D20 2.66205 0.00033 0.00000 0.01316 0.01325 2.67530 D21 2.03224 0.00011 0.00000 0.00551 0.00568 2.03792 D22 2.49043 0.00015 0.00000 0.00592 0.00614 2.49658 D23 -2.48467 0.00014 0.00000 0.00600 0.00614 -2.47853 D24 1.62964 0.00041 0.00000 0.01480 0.01506 1.64470 D25 -0.41635 -0.00259 0.00000 -0.09455 -0.09392 -0.51027 D26 3.11998 -0.00024 0.00000 -0.00798 -0.00767 3.11231 D27 1.33783 -0.00190 0.00000 -0.07088 -0.07069 1.26714 D28 2.99100 -0.00097 0.00000 -0.04523 -0.04497 2.94603 D29 0.24413 0.00138 0.00000 0.04135 0.04128 0.28542 D30 -1.53801 -0.00028 0.00000 -0.02156 -0.02174 -1.55975 D31 -1.34018 -0.00091 0.00000 -0.02702 -0.02690 -1.36708 D32 2.19614 0.00144 0.00000 0.05955 0.05936 2.25550 D33 0.41400 -0.00022 0.00000 -0.00336 -0.00367 0.41033 D34 -1.70526 -0.00078 0.00000 -0.02397 -0.02404 -1.72930 D35 1.83107 0.00157 0.00000 0.06260 0.06221 1.89328 D36 0.04892 -0.00010 0.00000 -0.00030 -0.00081 0.04811 D37 -1.50144 0.00033 0.00000 0.01960 0.01965 -1.48179 D38 -2.51893 0.00023 0.00000 0.01432 0.01450 -2.50443 D39 -2.00217 0.00054 0.00000 0.01973 0.01974 -1.98243 D40 2.63800 0.00058 0.00000 0.02145 0.02180 2.65980 D41 1.62051 0.00048 0.00000 0.01617 0.01665 1.63715 D42 2.13727 0.00078 0.00000 0.02158 0.02189 2.15916 D43 3.06483 0.00009 0.00000 0.00490 0.00505 3.06988 D44 2.04734 -0.00001 0.00000 -0.00038 -0.00011 2.04723 D45 2.56410 0.00030 0.00000 0.00503 0.00513 2.56924 D46 -2.75685 0.00010 0.00000 0.00498 0.00501 -2.75185 D47 2.50884 -0.00001 0.00000 -0.00030 -0.00015 2.50869 D48 3.02560 0.00030 0.00000 0.00511 0.00509 3.03069 D49 -2.44500 0.00015 0.00000 0.00770 0.00775 -2.43725 D50 2.44911 -0.00014 0.00000 -0.00794 -0.00805 2.44106 D51 -3.11333 -0.00007 0.00000 -0.00419 -0.00422 -3.11755 D52 -1.74928 0.00018 0.00000 0.00972 0.00984 -1.73944 D53 -3.13836 -0.00011 0.00000 -0.00592 -0.00596 3.13887 D54 -2.41761 -0.00004 0.00000 -0.00217 -0.00213 -2.41974 D55 3.09328 0.00024 0.00000 0.01235 0.01238 3.10566 D56 1.70421 -0.00004 0.00000 -0.00329 -0.00343 1.70078 D57 2.42495 0.00003 0.00000 0.00046 0.00041 2.42536 D58 0.93075 -0.00042 0.00000 -0.02237 -0.02187 0.90889 D59 -1.62872 -0.00049 0.00000 -0.01638 -0.01675 -1.64547 D60 -2.64590 -0.00066 0.00000 -0.02234 -0.02271 -2.66861 D61 -2.08265 -0.00090 0.00000 -0.02988 -0.03010 -2.11275 D62 2.50873 -0.00020 0.00000 -0.01309 -0.01324 2.49550 D63 1.49155 -0.00037 0.00000 -0.01905 -0.01920 1.47235 D64 2.05480 -0.00061 0.00000 -0.02659 -0.02659 2.02822 D65 -2.09654 0.00012 0.00000 0.00761 0.00736 -2.08919 D66 -3.11373 -0.00005 0.00000 0.00165 0.00140 -3.11233 D67 -2.55047 -0.00029 0.00000 -0.00588 -0.00599 -2.55647 D68 -2.56162 0.00013 0.00000 0.00786 0.00773 -2.55389 D69 2.70438 -0.00004 0.00000 0.00190 0.00177 2.70615 D70 -3.01555 -0.00028 0.00000 -0.00564 -0.00562 -3.02117 D71 2.05120 0.00014 0.00000 0.00214 0.00213 2.05333 D72 -2.53782 -0.00025 0.00000 -0.00366 -0.00398 -2.54180 D73 -2.99967 -0.00027 0.00000 -0.00365 -0.00406 -3.00373 D74 -2.09463 -0.00067 0.00000 -0.02014 -0.02050 -2.11513 D75 2.01882 -0.00036 0.00000 -0.01065 -0.01093 2.00789 D76 -2.08350 0.00002 0.00000 0.00248 0.00231 -2.08120 D77 -2.54535 0.00000 0.00000 0.00248 0.00222 -2.54313 D78 -1.64032 -0.00040 0.00000 -0.01401 -0.01422 -1.65453 D79 2.47313 -0.00009 0.00000 -0.00451 -0.00464 2.46849 D80 -3.11373 0.00003 0.00000 0.00226 0.00222 -3.11151 D81 2.70761 0.00000 0.00000 0.00227 0.00213 2.70974 D82 -2.67054 -0.00040 0.00000 -0.01422 -0.01430 -2.68485 D83 1.44291 -0.00009 0.00000 -0.00473 -0.00473 1.43818 D84 2.00138 0.00035 0.00000 0.01491 0.01454 2.01592 D85 0.93207 -0.00025 0.00000 -0.01090 -0.01090 0.92118 D86 -0.44701 0.00022 0.00000 0.00729 0.00741 -0.43960 D87 -0.10040 0.00019 0.00000 0.00896 0.00908 -0.09132 D88 1.61207 -0.00005 0.00000 -0.00140 -0.00129 1.61078 D89 -1.29175 0.00146 0.00000 0.04893 0.04885 -1.24291 D90 -2.27105 -0.00121 0.00000 -0.04439 -0.04422 -2.31527 D91 -1.92445 -0.00124 0.00000 -0.04273 -0.04254 -1.96699 D92 -0.21197 -0.00148 0.00000 -0.05308 -0.05291 -0.26489 D93 -3.11580 0.00003 0.00000 -0.00275 -0.00278 -3.11858 D94 1.23662 0.00135 0.00000 0.05644 0.05611 1.29273 D95 1.58322 0.00131 0.00000 0.05810 0.05778 1.64100 D96 -2.98749 0.00107 0.00000 0.04775 0.04741 -2.94007 D97 0.39187 0.00258 0.00000 0.09808 0.09755 0.48942 D98 0.38018 -0.00005 0.00000 0.00295 0.00295 0.38312 D99 -1.27838 -0.00130 0.00000 -0.05018 -0.04987 -1.32824 D100 2.26444 0.00102 0.00000 0.03595 0.03588 2.30032 D101 0.02207 0.00004 0.00000 0.00332 0.00324 0.02531 D102 -1.63648 -0.00121 0.00000 -0.04981 -0.04958 -1.68606 D103 1.90633 0.00110 0.00000 0.03632 0.03618 1.94250 D104 1.24075 -0.00132 0.00000 -0.04106 -0.04088 1.19987 D105 -0.41780 -0.00257 0.00000 -0.09419 -0.09370 -0.51150 D106 3.12502 -0.00025 0.00000 -0.00806 -0.00795 3.11707 D107 -1.66290 0.00020 0.00000 0.00934 0.00933 -1.65357 D108 2.96173 -0.00106 0.00000 -0.04379 -0.04349 2.91825 D109 0.22136 0.00126 0.00000 0.04234 0.04226 0.26362 Item Value Threshold Converged? Maximum Force 0.002680 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.105619 0.001800 NO RMS Displacement 0.012752 0.001200 NO Predicted change in Energy=-4.106554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871254 0.306736 0.078242 2 6 0 -2.126720 0.790462 0.394308 3 1 0 -0.003382 0.710706 0.566531 4 1 0 -0.695860 -0.123045 -0.890243 5 1 0 -2.238860 1.362345 1.298744 6 6 0 -3.262717 0.263686 -0.194279 7 1 0 -3.204393 -0.152092 -1.182675 8 1 0 -4.229195 0.638962 0.088707 9 6 0 -0.959388 -1.493259 1.137051 10 6 0 -2.082665 -2.059129 0.562013 11 1 0 0.016611 -1.878303 0.905101 12 1 0 -1.042908 -1.002218 2.087570 13 1 0 -1.953242 -2.704850 -0.288106 14 6 0 -3.346460 -1.559649 0.827421 15 1 0 -3.540256 -1.089821 1.772699 16 1 0 -4.204568 -1.999391 0.352696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382057 0.000000 3 H 1.074626 2.131803 0.000000 4 H 1.073982 2.128832 1.815725 0.000000 5 H 2.115250 1.075932 2.440928 3.062499 0.000000 6 C 2.407325 1.383624 3.376673 2.687504 2.117652 7 H 2.691462 2.129944 3.748415 2.525687 3.063203 8 H 3.374352 2.129964 4.253347 3.744790 2.439038 9 C 2.090174 2.670152 2.469191 2.461068 3.133316 10 C 2.701642 2.854861 3.463442 2.789391 3.503378 11 H 2.499280 3.460792 2.611130 2.609944 3.967859 12 H 2.404210 2.693601 2.515607 3.124221 2.764726 13 H 3.220956 3.565527 4.024721 2.934160 4.375128 14 C 3.189249 2.682979 4.049537 3.469853 3.160218 15 H 3.456173 2.726446 4.148037 4.014537 2.816271 16 H 4.062577 3.478860 5.004030 4.168526 4.007529 6 7 8 9 10 6 C 0.000000 7 H 1.073872 0.000000 8 H 1.074706 1.814497 0.000000 9 C 3.188200 3.495698 4.041909 0.000000 10 C 2.712927 2.817623 3.480130 1.382979 0.000000 11 H 4.068261 4.208738 5.002998 1.074539 2.134799 12 H 3.425916 4.011139 4.103821 1.073118 2.127318 13 H 3.245879 2.980303 4.062391 2.118200 1.075364 14 C 2.091754 2.458025 2.481695 2.407986 1.384594 15 H 2.403750 3.118714 2.509811 2.688437 2.128354 16 H 2.511531 2.601967 2.651642 3.376770 2.133039 11 12 13 14 15 11 H 0.000000 12 H 1.813377 0.000000 13 H 2.446884 3.061290 0.000000 14 C 3.379027 2.684225 2.120599 0.000000 15 H 3.745094 2.518644 3.061674 1.073241 0.000000 16 H 4.258893 3.741689 2.444743 1.074749 1.812467 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 1.019517 1.198063 0.275762 2 6 0 1.383217 -0.000029 -0.309370 3 1 0 1.290638 2.126551 -0.192451 4 1 0 0.866741 1.245835 1.337748 5 1 0 1.690931 0.009878 -1.340314 6 6 0 1.016750 -1.209168 0.254634 7 1 0 0.881117 -1.279730 1.317566 8 1 0 1.288919 -2.126587 -0.234507 9 6 0 -0.999041 1.205265 -0.266641 10 6 0 -1.406617 0.009652 0.296406 11 1 0 -1.294127 2.138166 0.177489 12 1 0 -0.781128 1.247646 -1.316546 13 1 0 -1.799743 0.022106 1.297258 14 6 0 -1.014317 -1.202580 -0.245528 15 1 0 -0.817016 -1.270676 -1.298278 16 1 0 -1.323391 -2.120409 0.220463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5795930 3.9534684 2.4542271 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 231.0857036238 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) = -231.617332250 A.U. after 12 cycles Convg = 0.6962D-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 -0.000688581 -0.005958115 0.007323677 2 6 0.000299034 0.007539660 -0.006690984 3 1 0.000311051 0.001611933 -0.001879050 4 1 0.000520044 0.001387008 0.000257117 5 1 -0.000028285 0.001183447 -0.000919472 6 6 -0.000380851 -0.006248831 0.006927781 7 1 -0.000377974 0.001150011 0.000078096 8 1 -0.000155620 0.000946613 -0.001684141 9 6 0.000317832 0.006023020 -0.006628253 10 6 -0.000733518 -0.005823970 0.004504216 11 1 -0.000048583 -0.000995653 0.001067978 12 1 0.000930883 -0.003525643 0.001561402 13 1 -0.000084339 -0.000092666 -0.000017369 14 6 0.001282619 0.006371203 -0.005836268 15 1 -0.000865517 -0.003231179 0.001118281 16 1 -0.000298195 -0.000336838 0.000816989 ------------------------------------------------------------------- Cartesian Forces: Max 0.007539660 RMS 0.003344814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001442756 RMS 0.000432206 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02292 0.00284 0.00477 0.00629 0.00785 Eigenvalues --- 0.00814 0.00886 0.00914 0.01064 0.01137 Eigenvalues --- 0.01173 0.01198 0.01211 0.01219 0.01368 Eigenvalues --- 0.01487 0.01613 0.01909 0.02016 0.02453 Eigenvalues --- 0.03167 0.03510 0.03636 0.04668 0.05741 Eigenvalues --- 0.06076 0.06230 0.07212 0.18291 0.23134 Eigenvalues --- 0.23736 0.26389 0.26726 0.27770 0.28643 Eigenvalues --- 0.29459 0.31663 0.31930 0.32256 0.33930 Eigenvalues --- 0.39043 0.39102 Eigenvectors required to have negative eigenvalues: R4 R21 R23 R6 R26 1 0.31011 -0.30189 -0.19487 0.18485 -0.17463 R16 R15 R25 R7 D2 1 0.17078 0.16826 -0.16620 0.14928 0.13600 RFO step: Lambda0=1.986680645D-07 Lambda=-3.09453621D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.01283346 RMS(Int)= 0.00045584 Iteration 2 RMS(Cart)= 0.00027967 RMS(Int)= 0.00034063 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00034063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61171 0.00008 0.00000 0.00864 0.00914 2.62085 R2 2.03075 -0.00012 0.00000 0.00174 0.00211 2.03285 R3 2.02953 -0.00006 0.00000 0.00049 0.00048 2.03001 R4 3.94986 -0.00097 0.00000 -0.08544 -0.08549 3.86436 R5 5.10536 0.00009 0.00000 -0.02835 -0.02852 5.07684 R6 4.72295 -0.00015 0.00000 -0.04236 -0.04229 4.68066 R7 4.54330 -0.00017 0.00000 -0.01504 -0.01535 4.52795 R8 2.03322 -0.00014 0.00000 0.00009 0.00009 2.03331 R9 2.61467 -0.00001 0.00000 0.00673 0.00719 2.62186 R10 5.04586 0.00042 0.00000 0.01059 0.01014 5.05600 R11 5.39491 0.00112 0.00000 0.04362 0.04343 5.43834 R12 5.09017 0.00144 0.00000 0.08950 0.08970 5.17986 R13 5.07010 0.00027 0.00000 0.00146 0.00105 5.07115 R14 5.15224 0.00122 0.00000 0.06967 0.06990 5.22214 R15 4.66609 0.00012 0.00000 -0.00726 -0.00771 4.65839 R16 4.65074 -0.00090 0.00000 -0.08434 -0.08418 4.56656 R17 5.27118 0.00016 0.00000 -0.02367 -0.02344 5.24774 R18 2.02932 -0.00004 0.00000 0.00046 0.00041 2.02973 R19 2.03090 0.00001 0.00000 0.00171 0.00186 2.03276 R20 5.12669 -0.00004 0.00000 -0.03610 -0.03613 5.09056 R21 3.95284 -0.00108 0.00000 -0.08744 -0.08745 3.86540 R22 4.54243 -0.00025 0.00000 -0.01599 -0.01628 4.52615 R23 4.74611 -0.00044 0.00000 -0.06200 -0.06189 4.68421 R24 5.32454 0.00004 0.00000 -0.03957 -0.03936 5.28518 R25 4.64499 -0.00092 0.00000 -0.08341 -0.08322 4.56177 R26 4.68972 -0.00016 0.00000 -0.02682 -0.02706 4.66266 R27 2.61345 0.00031 0.00000 0.00751 0.00768 2.62113 R28 2.03058 0.00008 0.00000 0.00148 0.00151 2.03209 R29 2.02790 -0.00009 0.00000 0.00179 0.00215 2.03005 R30 2.03214 0.00006 0.00000 0.00046 0.00046 2.03260 R31 2.61650 0.00026 0.00000 0.00555 0.00569 2.62219 R32 2.02813 -0.00014 0.00000 0.00180 0.00213 2.03026 R33 2.03098 0.00014 0.00000 0.00129 0.00122 2.03220 A1 2.09225 0.00003 0.00000 -0.00843 -0.01046 2.08180 A2 2.08822 -0.00028 0.00000 -0.00947 -0.01008 2.07814 A3 2.15681 0.00060 0.00000 0.04185 0.04186 2.19867 A4 2.01339 -0.00030 0.00000 -0.01576 -0.01638 1.99702 A5 2.22681 0.00065 0.00000 0.04313 0.04322 2.27003 A6 1.46201 0.00050 0.00000 0.03643 0.03639 1.49839 A7 1.45310 0.00061 0.00000 0.03396 0.03436 1.48746 A8 1.46104 0.00002 0.00000 -0.00935 -0.00927 1.45177 A9 2.15010 -0.00002 0.00000 -0.00408 -0.00431 2.14579 A10 0.84256 0.00006 0.00000 0.00588 0.00584 0.84839 A11 0.85205 0.00001 0.00000 0.00388 0.00368 0.85572 A12 0.75667 -0.00006 0.00000 0.00177 0.00150 0.75818 A13 2.06344 -0.00011 0.00000 -0.00059 0.00000 2.06344 A14 2.11214 0.00001 0.00000 -0.00832 -0.01004 2.10210 A15 1.71461 -0.00038 0.00000 -0.02802 -0.02798 1.68662 A16 1.92325 -0.00062 0.00000 -0.04077 -0.04081 1.88245 A17 2.06506 -0.00011 0.00000 -0.00061 -0.00004 2.06502 A18 1.84039 0.00038 0.00000 0.03981 0.03942 1.87981 A19 2.07461 0.00032 0.00000 0.03708 0.03681 2.11142 A20 1.43766 0.00048 0.00000 0.04397 0.04392 1.48158 A21 1.85719 0.00034 0.00000 0.03462 0.03427 1.89146 A22 1.45811 0.00043 0.00000 0.03737 0.03743 1.49553 A23 1.72303 -0.00042 0.00000 -0.03114 -0.03096 1.69207 A24 1.92238 -0.00063 0.00000 -0.04112 -0.04112 1.88126 A25 0.93313 -0.00001 0.00000 -0.00058 -0.00066 0.93247 A26 1.04279 -0.00012 0.00000 -0.00602 -0.00615 1.03664 A27 0.78493 -0.00019 0.00000 -0.01041 -0.01054 0.77438 A28 0.78120 -0.00020 0.00000 -0.00915 -0.00925 0.77195 A29 1.04545 -0.00012 0.00000 -0.00722 -0.00739 1.03805 A30 0.96650 -0.00016 0.00000 -0.01035 -0.01041 0.95609 A31 2.08788 -0.00027 0.00000 -0.00860 -0.00902 2.07886 A32 2.08678 0.00003 0.00000 -0.00655 -0.00817 2.07861 A33 2.16314 0.00065 0.00000 0.04152 0.04163 2.20477 A34 2.01130 -0.00029 0.00000 -0.01464 -0.01495 1.99636 A35 2.14292 0.00002 0.00000 -0.00197 -0.00215 2.14077 A36 1.44239 0.00005 0.00000 -0.00524 -0.00526 1.43713 A37 2.23539 0.00051 0.00000 0.03385 0.03388 2.26928 A38 1.44780 0.00051 0.00000 0.02909 0.02927 1.47708 A39 1.49076 0.00031 0.00000 0.02130 0.02127 1.51203 A40 0.84997 0.00000 0.00000 0.00481 0.00463 0.85460 A41 0.83780 0.00009 0.00000 0.00817 0.00817 0.84597 A42 0.75410 -0.00001 0.00000 0.00397 0.00379 0.75788 A43 0.85208 -0.00005 0.00000 -0.00072 -0.00102 0.85106 A44 0.85197 -0.00005 0.00000 0.00454 0.00433 0.85630 A45 2.26988 0.00032 0.00000 0.01771 0.01754 2.28742 A46 0.75431 -0.00005 0.00000 0.00421 0.00399 0.75830 A47 2.19397 0.00029 0.00000 0.01901 0.01873 2.21270 A48 1.48901 0.00034 0.00000 0.02006 0.02019 1.50920 A49 1.39627 0.00046 0.00000 0.02985 0.03025 1.42652 A50 1.49516 0.00036 0.00000 0.01039 0.01040 1.50556 A51 2.07511 0.00050 0.00000 0.04274 0.04285 2.11797 A52 2.09597 -0.00007 0.00000 -0.00829 -0.00880 2.08716 A53 2.08554 -0.00015 0.00000 -0.00931 -0.01063 2.07491 A54 2.01071 -0.00032 0.00000 -0.01614 -0.01740 1.99331 A55 0.92145 0.00001 0.00000 0.00684 0.00659 0.92804 A56 1.01800 0.00001 0.00000 0.00979 0.00962 1.02762 A57 1.90743 0.00010 0.00000 0.00230 0.00234 1.90977 A58 1.69884 -0.00034 0.00000 -0.01467 -0.01486 1.68398 A59 0.77314 -0.00016 0.00000 -0.00242 -0.00258 0.77056 A60 0.76974 -0.00016 0.00000 -0.00125 -0.00143 0.76831 A61 2.15889 -0.00011 0.00000 -0.00944 -0.00965 2.14924 A62 1.02024 0.00000 0.00000 0.00881 0.00862 1.02885 A63 0.93449 0.00002 0.00000 0.01059 0.01045 0.94495 A64 1.51613 0.00012 0.00000 0.00002 0.00007 1.51620 A65 1.87885 -0.00039 0.00000 -0.01284 -0.01302 1.86583 A66 1.68995 -0.00030 0.00000 -0.01155 -0.01176 1.67819 A67 1.92420 0.00006 0.00000 -0.00301 -0.00298 1.92121 A68 1.87956 -0.00037 0.00000 -0.01258 -0.01272 1.86684 A69 1.53561 0.00007 0.00000 -0.00602 -0.00600 1.52961 A70 2.06763 -0.00002 0.00000 -0.00201 -0.00206 2.06557 A71 2.11069 -0.00017 0.00000 -0.00668 -0.00743 2.10326 A72 2.06917 -0.00001 0.00000 -0.00247 -0.00256 2.06661 A73 0.85014 -0.00004 0.00000 0.00518 0.00505 0.85519 A74 0.84683 -0.00001 0.00000 0.00183 0.00157 0.84840 A75 2.27848 0.00019 0.00000 0.00791 0.00773 2.28620 A76 0.75221 0.00001 0.00000 0.00594 0.00584 0.75805 A77 2.07148 0.00053 0.00000 0.04327 0.04344 2.11491 A78 1.48994 0.00025 0.00000 0.00469 0.00461 1.49455 A79 2.19839 0.00036 0.00000 0.01945 0.01931 2.21770 A80 1.37975 0.00048 0.00000 0.03358 0.03373 1.41348 A81 1.51778 0.00015 0.00000 0.00461 0.00473 1.52251 A82 2.08469 -0.00016 0.00000 -0.00808 -0.00917 2.07552 A83 2.09036 -0.00007 0.00000 -0.00621 -0.00653 2.08383 A84 2.00864 -0.00028 0.00000 -0.01518 -0.01593 1.99271 D1 -0.28489 -0.00079 0.00000 -0.03394 -0.03382 -0.31871 D2 -3.11206 -0.00003 0.00000 0.00029 0.00021 -3.11185 D3 -2.26906 -0.00091 0.00000 -0.05709 -0.05677 -2.32582 D4 -1.91717 -0.00092 0.00000 -0.05585 -0.05570 -1.97287 D5 -2.96480 0.00063 0.00000 0.05203 0.05176 -2.91304 D6 0.49121 0.00139 0.00000 0.08626 0.08580 0.57700 D7 1.33421 0.00051 0.00000 0.02889 0.02882 1.36303 D8 1.68610 0.00050 0.00000 0.03012 0.02989 1.71599 D9 1.51907 0.00039 0.00000 0.04199 0.04242 1.56149 D10 -1.30810 0.00115 0.00000 0.07622 0.07645 -1.23165 D11 -0.46510 0.00027 0.00000 0.01885 0.01948 -0.44562 D12 -0.11321 0.00026 0.00000 0.02008 0.02055 -0.09266 D13 2.55291 0.00018 0.00000 0.00257 0.00282 2.55574 D14 3.01157 0.00016 0.00000 0.00280 0.00310 3.01467 D15 -1.96354 0.00019 0.00000 -0.00147 -0.00122 -1.96476 D16 2.15969 0.00034 0.00000 0.00786 0.00822 2.16792 D17 3.06853 0.00002 0.00000 0.00863 0.00854 3.07706 D18 -2.75600 0.00000 0.00000 0.00886 0.00881 -2.74719 D19 -1.44792 0.00003 0.00000 0.00459 0.00449 -1.44343 D20 2.67530 0.00018 0.00000 0.01392 0.01393 2.68924 D21 2.03792 0.00013 0.00000 0.01096 0.01110 2.04902 D22 2.49658 0.00012 0.00000 0.01119 0.01138 2.50795 D23 -2.47853 0.00014 0.00000 0.00692 0.00705 -2.47148 D24 1.64470 0.00029 0.00000 0.01625 0.01650 1.66119 D25 -0.51027 -0.00139 0.00000 -0.08104 -0.08058 -0.59085 D26 3.11231 -0.00009 0.00000 -0.00810 -0.00792 3.10439 D27 1.26714 -0.00107 0.00000 -0.06536 -0.06532 1.20181 D28 2.94603 -0.00063 0.00000 -0.04678 -0.04652 2.89950 D29 0.28542 0.00067 0.00000 0.02616 0.02614 0.31155 D30 -1.55975 -0.00030 0.00000 -0.03110 -0.03127 -1.59102 D31 -1.36708 -0.00049 0.00000 -0.01939 -0.01932 -1.38639 D32 2.25550 0.00081 0.00000 0.05355 0.05335 2.30884 D33 0.41033 -0.00016 0.00000 -0.00371 -0.00406 0.40627 D34 -1.72930 -0.00044 0.00000 -0.01698 -0.01696 -1.74625 D35 1.89328 0.00086 0.00000 0.05596 0.05571 1.94899 D36 0.04811 -0.00011 0.00000 -0.00130 -0.00170 0.04641 D37 -1.48179 0.00022 0.00000 0.02422 0.02440 -1.45739 D38 -2.50443 0.00023 0.00000 0.02014 0.02041 -2.48403 D39 -1.98243 0.00027 0.00000 0.01382 0.01391 -1.96852 D40 2.65980 0.00038 0.00000 0.02386 0.02415 2.68395 D41 1.63715 0.00040 0.00000 0.01978 0.02015 1.65730 D42 2.15916 0.00044 0.00000 0.01346 0.01366 2.17281 D43 3.06988 0.00006 0.00000 0.00898 0.00908 3.07896 D44 2.04723 0.00008 0.00000 0.00490 0.00509 2.05232 D45 2.56924 0.00012 0.00000 -0.00142 -0.00141 2.56783 D46 -2.75185 0.00001 0.00000 0.00808 0.00802 -2.74382 D47 2.50869 0.00002 0.00000 0.00400 0.00403 2.51272 D48 3.03069 0.00006 0.00000 -0.00232 -0.00247 3.02823 D49 -2.43725 0.00015 0.00000 0.01004 0.01006 -2.42719 D50 2.44106 -0.00016 0.00000 -0.01094 -0.01109 2.42997 D51 -3.11755 -0.00006 0.00000 -0.00752 -0.00755 -3.12510 D52 -1.73944 0.00024 0.00000 0.01610 0.01625 -1.72319 D53 3.13887 -0.00007 0.00000 -0.00488 -0.00490 3.13397 D54 -2.41974 0.00003 0.00000 -0.00146 -0.00136 -2.42110 D55 3.10566 0.00017 0.00000 0.01615 0.01615 3.12180 D56 1.70078 -0.00013 0.00000 -0.00483 -0.00501 1.69577 D57 2.42536 -0.00004 0.00000 -0.00141 -0.00147 2.42389 D58 0.90889 -0.00016 0.00000 -0.01476 -0.01443 0.89446 D59 -1.64547 -0.00039 0.00000 -0.01852 -0.01869 -1.66416 D60 -2.66861 -0.00043 0.00000 -0.02347 -0.02368 -2.69229 D61 -2.11275 -0.00052 0.00000 -0.02672 -0.02677 -2.13953 D62 2.49550 -0.00022 0.00000 -0.01796 -0.01814 2.47736 D63 1.47235 -0.00026 0.00000 -0.02292 -0.02313 1.44923 D64 2.02822 -0.00035 0.00000 -0.02616 -0.02623 2.00199 D65 -2.08919 0.00002 0.00000 0.00757 0.00736 -2.08183 D66 -3.11233 -0.00002 0.00000 0.00261 0.00237 -3.10996 D67 -2.55647 -0.00011 0.00000 -0.00063 -0.00073 -2.55719 D68 -2.55389 0.00008 0.00000 0.00912 0.00912 -2.54477 D69 2.70615 0.00004 0.00000 0.00417 0.00414 2.71028 D70 -3.02117 -0.00005 0.00000 0.00093 0.00104 -3.02014 D71 2.05333 0.00003 0.00000 -0.00509 -0.00503 2.04830 D72 -2.54180 -0.00018 0.00000 -0.00437 -0.00467 -2.54646 D73 -3.00373 -0.00015 0.00000 -0.00379 -0.00415 -3.00788 D74 -2.11513 -0.00042 0.00000 -0.02066 -0.02090 -2.13603 D75 2.00789 -0.00027 0.00000 -0.01116 -0.01138 1.99652 D76 -2.08120 -0.00003 0.00000 0.00210 0.00193 -2.07927 D77 -2.54313 0.00000 0.00000 0.00268 0.00245 -2.54068 D78 -1.65453 -0.00027 0.00000 -0.01419 -0.01430 -1.66884 D79 2.46849 -0.00012 0.00000 -0.00469 -0.00478 2.46371 D80 -3.11151 0.00003 0.00000 0.00289 0.00287 -3.10863 D81 2.70974 0.00006 0.00000 0.00348 0.00340 2.71313 D82 -2.68485 -0.00021 0.00000 -0.01340 -0.01336 -2.69820 D83 1.43818 -0.00005 0.00000 -0.00389 -0.00383 1.43435 D84 2.01592 0.00009 0.00000 0.00896 0.00869 2.02461 D85 0.92118 -0.00017 0.00000 -0.00890 -0.00897 0.91221 D86 -0.43960 0.00006 0.00000 0.00802 0.00808 -0.43153 D87 -0.09132 0.00006 0.00000 0.01121 0.01122 -0.08011 D88 1.61078 -0.00008 0.00000 -0.00424 -0.00419 1.60659 D89 -1.24291 0.00069 0.00000 0.04009 0.04001 -1.20290 D90 -2.31527 -0.00062 0.00000 -0.02990 -0.02972 -2.34500 D91 -1.96699 -0.00062 0.00000 -0.02672 -0.02658 -1.99358 D92 -0.26489 -0.00076 0.00000 -0.04217 -0.04199 -0.30688 D93 -3.11858 0.00001 0.00000 0.00216 0.00221 -3.11636 D94 1.29273 0.00077 0.00000 0.05564 0.05541 1.34814 D95 1.64100 0.00077 0.00000 0.05883 0.05856 1.69956 D96 -2.94007 0.00064 0.00000 0.04338 0.04315 -2.89693 D97 0.48942 0.00140 0.00000 0.08771 0.08735 0.57677 D98 0.38312 0.00006 0.00000 0.00868 0.00874 0.39186 D99 -1.32824 -0.00072 0.00000 -0.04508 -0.04487 -1.37312 D100 2.30032 0.00053 0.00000 0.02650 0.02641 2.32673 D101 0.02531 0.00010 0.00000 0.00842 0.00846 0.03377 D102 -1.68606 -0.00069 0.00000 -0.04534 -0.04515 -1.73121 D103 1.94250 0.00057 0.00000 0.02624 0.02613 1.96864 D104 1.19987 -0.00059 0.00000 -0.02749 -0.02730 1.17257 D105 -0.51150 -0.00138 0.00000 -0.08125 -0.08091 -0.59241 D106 3.11707 -0.00012 0.00000 -0.00967 -0.00963 3.10743 D107 -1.65357 0.00018 0.00000 0.01681 0.01685 -1.63672 D108 2.91825 -0.00061 0.00000 -0.03695 -0.03676 2.88148 D109 0.26362 0.00065 0.00000 0.03462 0.03452 0.29814 Item Value Threshold Converged? Maximum Force 0.001443 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.100717 0.001800 NO RMS Displacement 0.012838 0.001200 NO Predicted change in Energy=-1.799120D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872741 0.290355 0.102653 2 6 0 -2.127796 0.808625 0.384976 3 1 0 -0.006678 0.725687 0.569169 4 1 0 -0.689042 -0.133054 -0.867380 5 1 0 -2.241271 1.415643 1.266105 6 6 0 -3.264105 0.243403 -0.175633 7 1 0 -3.207873 -0.171035 -1.164947 8 1 0 -4.229097 0.640732 0.085202 9 6 0 -0.956032 -1.481591 1.120014 10 6 0 -2.083987 -2.063522 0.560579 11 1 0 0.015855 -1.882195 0.893511 12 1 0 -1.031882 -1.033549 2.093428 13 1 0 -1.957742 -2.703127 -0.294930 14 6 0 -3.344998 -1.543831 0.815951 15 1 0 -3.543512 -1.111785 1.779378 16 1 0 -4.204356 -1.989618 0.347706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386893 0.000000 3 H 1.075740 2.130715 0.000000 4 H 1.074237 2.127244 1.807409 0.000000 5 H 2.119615 1.075982 2.440322 3.059353 0.000000 6 C 2.407959 1.387428 3.376116 2.692802 2.121071 7 H 2.696763 2.128042 3.749523 2.536631 3.059719 8 H 3.374639 2.129206 4.250913 3.746751 2.438538 9 C 2.044934 2.675519 2.465112 2.416521 3.172877 10 C 2.686550 2.877843 3.477782 2.776985 3.553462 11 H 2.476900 3.477694 2.628070 2.580138 4.013624 12 H 2.396087 2.741066 2.543486 3.113650 2.854054 13 H 3.208775 3.581005 4.038575 2.922769 4.413784 14 C 3.159919 2.683537 4.044255 3.446448 3.190507 15 H 3.451148 2.763437 4.165346 4.013882 2.889147 16 H 4.044500 3.484775 5.004241 4.157006 4.036454 6 7 8 9 10 6 C 0.000000 7 H 1.074088 0.000000 8 H 1.075692 1.806858 0.000000 9 C 3.159352 3.465458 4.035844 0.000000 10 C 2.693806 2.796797 3.484317 1.387045 0.000000 11 H 4.052082 4.190196 5.003812 1.075338 2.133789 12 H 3.429586 4.011967 4.130178 1.074257 2.125416 13 H 3.225346 2.954869 4.060166 2.120765 1.075607 14 C 2.045480 2.413987 2.467375 2.409043 1.387604 15 H 2.395135 3.109135 2.532108 2.695658 2.126379 16 H 2.478778 2.566777 2.643532 3.377300 2.132309 11 12 13 14 15 11 H 0.000000 12 H 1.804924 0.000000 13 H 2.445691 3.057607 0.000000 14 C 3.378733 2.691253 2.121911 0.000000 15 H 3.747984 2.532397 3.057743 1.074366 0.000000 16 H 4.256714 3.745157 2.443225 1.075395 1.804714 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 0.992570 1.200347 0.268176 2 6 0 1.406133 -0.000356 -0.289272 3 1 0 1.303735 2.125312 -0.184408 4 1 0 0.834591 1.256162 1.329267 5 1 0 1.765207 0.006412 -1.303549 6 6 0 0.990407 -1.207567 0.253654 7 1 0 0.844543 -1.280411 1.315295 8 1 0 1.296032 -2.125472 -0.216620 9 6 0 -0.982030 1.205636 -0.263502 10 6 0 -1.414106 0.006521 0.283606 11 1 0 -1.299552 2.134491 0.175541 12 1 0 -0.799839 1.257756 -1.320913 13 1 0 -1.811100 0.014882 1.283233 14 6 0 -0.992321 -1.203342 -0.249097 15 1 0 -0.824473 -1.274488 -1.307884 16 1 0 -1.313067 -2.122073 0.208648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5936027 3.9961979 2.4642716 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 231.4805836678 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) = -231.619079251 A.U. after 12 cycles Convg = 0.7673D-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 0.000120797 -0.001665927 0.002632687 2 6 0.000157419 0.000882275 -0.002248113 3 1 0.000092144 0.000124755 -0.000623746 4 1 0.000320415 0.000603274 0.000197059 5 1 -0.000031098 0.000602343 -0.000628003 6 6 -0.000505731 -0.001749737 0.002506591 7 1 -0.000188808 0.000430922 0.000047412 8 1 -0.000113522 0.000021464 -0.000727988 9 6 0.000001069 0.002421233 -0.001177725 10 6 -0.000189502 -0.001347339 0.000870006 11 1 -0.000012741 -0.000243942 -0.000141870 12 1 0.000533668 -0.001320158 0.000275654 13 1 -0.000036291 -0.000022247 -0.000072108 14 6 0.000244819 0.002539064 -0.000923323 15 1 -0.000322274 -0.001143169 0.000022251 16 1 -0.000070365 -0.000132810 -0.000008785 ------------------------------------------------------------------- Cartesian Forces: Max 0.002632687 RMS 0.001004814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000514439 RMS 0.000150048 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02280 0.00281 0.00510 0.00640 0.00783 Eigenvalues --- 0.00809 0.00875 0.00898 0.01056 0.01132 Eigenvalues --- 0.01163 0.01193 0.01203 0.01213 0.01398 Eigenvalues --- 0.01491 0.01599 0.01899 0.02002 0.02464 Eigenvalues --- 0.03140 0.03483 0.03608 0.04638 0.05666 Eigenvalues --- 0.05981 0.06145 0.07056 0.18153 0.23056 Eigenvalues --- 0.23647 0.26317 0.26663 0.27475 0.28538 Eigenvalues --- 0.29308 0.31580 0.31790 0.32080 0.33840 Eigenvalues --- 0.39041 0.39099 Eigenvectors required to have negative eigenvalues: R4 R21 R23 R6 R26 1 0.31214 -0.30391 -0.19493 0.18519 -0.17531 R16 R15 R25 R7 R22 1 0.17030 0.16918 -0.16574 0.15105 -0.13734 RFO step: Lambda0=1.205510078D-08 Lambda=-4.49630852D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00815268 RMS(Int)= 0.00013503 Iteration 2 RMS(Cart)= 0.00008657 RMS(Int)= 0.00008994 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62085 0.00012 0.00000 0.00431 0.00444 2.62528 R2 2.03285 -0.00010 0.00000 0.00031 0.00043 2.03328 R3 2.03001 -0.00010 0.00000 0.00007 0.00003 2.03005 R4 3.86436 -0.00038 0.00000 -0.04626 -0.04625 3.81811 R5 5.07684 0.00000 0.00000 -0.01967 -0.01978 5.05706 R6 4.68066 -0.00016 0.00000 -0.03477 -0.03465 4.64601 R7 4.52795 -0.00007 0.00000 -0.00717 -0.00722 4.52073 R8 2.03331 -0.00017 0.00000 -0.00005 -0.00005 2.03326 R9 2.62186 0.00010 0.00000 0.00323 0.00333 2.62519 R10 5.05600 0.00000 0.00000 -0.00012 -0.00029 5.05571 R11 5.43834 0.00008 0.00000 0.00503 0.00495 5.44329 R12 5.17986 0.00051 0.00000 0.05546 0.05538 5.23524 R13 5.07115 -0.00003 0.00000 -0.00893 -0.00902 5.06213 R14 5.22214 0.00039 0.00000 0.03047 0.03044 5.25258 R15 4.65839 -0.00012 0.00000 -0.01436 -0.01448 4.64391 R16 4.56656 -0.00027 0.00000 -0.04480 -0.04472 4.52185 R17 5.24774 0.00007 0.00000 -0.00866 -0.00862 5.23912 R18 2.02973 -0.00006 0.00000 0.00027 0.00023 2.02996 R19 2.03276 -0.00001 0.00000 0.00068 0.00071 2.03348 R20 5.09056 -0.00003 0.00000 -0.02813 -0.02809 5.06247 R21 3.86540 -0.00040 0.00000 -0.04546 -0.04542 3.81998 R22 4.52615 -0.00012 0.00000 -0.00550 -0.00556 4.52059 R23 4.68421 -0.00019 0.00000 -0.03890 -0.03884 4.64537 R24 5.28518 0.00000 0.00000 -0.03140 -0.03134 5.25384 R25 4.56177 -0.00026 0.00000 -0.04132 -0.04123 4.52054 R26 4.66266 -0.00015 0.00000 -0.01950 -0.01952 4.64314 R27 2.62113 0.00027 0.00000 0.00417 0.00429 2.62542 R28 2.03209 0.00016 0.00000 0.00061 0.00059 2.03268 R29 2.03005 -0.00022 0.00000 0.00061 0.00077 2.03082 R30 2.03260 0.00007 0.00000 0.00039 0.00039 2.03299 R31 2.62219 0.00029 0.00000 0.00306 0.00309 2.62528 R32 2.03026 -0.00028 0.00000 0.00060 0.00073 2.03099 R33 2.03220 0.00019 0.00000 0.00083 0.00080 2.03300 A1 2.08180 0.00011 0.00000 -0.00279 -0.00316 2.07863 A2 2.07814 -0.00018 0.00000 -0.00479 -0.00487 2.07327 A3 2.19867 0.00018 0.00000 0.02195 0.02184 2.22051 A4 1.99702 -0.00013 0.00000 -0.01021 -0.01038 1.98664 A5 2.27003 0.00022 0.00000 0.01842 0.01841 2.28843 A6 1.49839 0.00011 0.00000 0.01753 0.01746 1.51585 A7 1.48746 0.00018 0.00000 0.00991 0.01000 1.49745 A8 1.45177 0.00003 0.00000 -0.01045 -0.01043 1.44134 A9 2.14579 0.00001 0.00000 -0.00307 -0.00322 2.14257 A10 0.84839 0.00009 0.00000 0.00399 0.00403 0.85242 A11 0.85572 0.00001 0.00000 0.00321 0.00321 0.85894 A12 0.75818 -0.00002 0.00000 0.00207 0.00200 0.76017 A13 2.06344 -0.00009 0.00000 -0.00065 -0.00042 2.06302 A14 2.10210 0.00017 0.00000 -0.00024 -0.00069 2.10141 A15 1.68662 0.00002 0.00000 -0.00886 -0.00891 1.67771 A16 1.88245 -0.00011 0.00000 -0.01626 -0.01631 1.86613 A17 2.06502 -0.00011 0.00000 -0.00153 -0.00137 2.06364 A18 1.87981 0.00012 0.00000 0.02565 0.02550 1.90531 A19 2.11142 0.00014 0.00000 0.02382 0.02373 2.13516 A20 1.48158 0.00019 0.00000 0.02853 0.02850 1.51008 A21 1.89146 0.00009 0.00000 0.01836 0.01824 1.90970 A22 1.49553 0.00017 0.00000 0.01982 0.01984 1.51537 A23 1.69207 0.00000 0.00000 -0.01221 -0.01211 1.67996 A24 1.88126 -0.00010 0.00000 -0.01584 -0.01583 1.86543 A25 0.93247 0.00010 0.00000 0.00198 0.00199 0.93446 A26 1.03664 0.00002 0.00000 0.00022 0.00020 1.03684 A27 0.77438 -0.00004 0.00000 -0.00379 -0.00383 0.77055 A28 0.77195 -0.00004 0.00000 -0.00211 -0.00213 0.76982 A29 1.03805 0.00003 0.00000 -0.00117 -0.00120 1.03685 A30 0.95609 0.00003 0.00000 -0.00114 -0.00114 0.95495 A31 2.07886 -0.00019 0.00000 -0.00410 -0.00414 2.07472 A32 2.07861 0.00013 0.00000 -0.00156 -0.00192 2.07669 A33 2.20477 0.00018 0.00000 0.01830 0.01830 2.22307 A34 1.99636 -0.00012 0.00000 -0.00882 -0.00883 1.98753 A35 2.14077 0.00001 0.00000 -0.00080 -0.00085 2.13992 A36 1.43713 0.00005 0.00000 -0.00303 -0.00304 1.43408 A37 2.26928 0.00019 0.00000 0.01637 0.01637 2.28565 A38 1.47708 0.00019 0.00000 0.01312 0.01314 1.49022 A39 1.51203 0.00005 0.00000 0.00781 0.00779 1.51982 A40 0.85460 0.00000 0.00000 0.00422 0.00419 0.85879 A41 0.84597 0.00010 0.00000 0.00537 0.00540 0.85137 A42 0.75788 -0.00001 0.00000 0.00262 0.00258 0.76046 A43 0.85106 0.00005 0.00000 0.00130 0.00127 0.85233 A44 0.85630 -0.00002 0.00000 0.00286 0.00284 0.85914 A45 2.28742 0.00006 0.00000 0.00288 0.00276 2.29018 A46 0.75830 -0.00004 0.00000 0.00240 0.00235 0.76065 A47 2.21270 0.00005 0.00000 0.00904 0.00891 2.22161 A48 1.50920 0.00004 0.00000 0.00776 0.00778 1.51697 A49 1.42652 0.00022 0.00000 0.01304 0.01316 1.43968 A50 1.50556 0.00004 0.00000 -0.00597 -0.00595 1.49961 A51 2.11797 0.00022 0.00000 0.02343 0.02334 2.14131 A52 2.08716 -0.00004 0.00000 -0.00669 -0.00669 2.08047 A53 2.07491 -0.00003 0.00000 -0.00243 -0.00272 2.07218 A54 1.99331 -0.00011 0.00000 -0.00794 -0.00821 1.98509 A55 0.92804 0.00009 0.00000 0.00608 0.00603 0.93407 A56 1.02762 0.00007 0.00000 0.00868 0.00864 1.03626 A57 1.90977 -0.00001 0.00000 -0.00153 -0.00152 1.90825 A58 1.68398 -0.00003 0.00000 -0.00417 -0.00422 1.67977 A59 0.77056 -0.00005 0.00000 -0.00016 -0.00017 0.77039 A60 0.76831 -0.00004 0.00000 0.00142 0.00140 0.76971 A61 2.14924 -0.00008 0.00000 -0.01046 -0.01052 2.13872 A62 1.02885 0.00007 0.00000 0.00751 0.00748 1.03634 A63 0.94495 0.00007 0.00000 0.00958 0.00957 0.95451 A64 1.51620 0.00002 0.00000 -0.00280 -0.00276 1.51344 A65 1.86583 -0.00005 0.00000 -0.00093 -0.00099 1.86485 A66 1.67819 -0.00002 0.00000 -0.00097 -0.00102 1.67717 A67 1.92121 -0.00002 0.00000 -0.00883 -0.00884 1.91238 A68 1.86684 -0.00006 0.00000 -0.00166 -0.00168 1.86515 A69 1.52961 -0.00001 0.00000 -0.01123 -0.01124 1.51836 A70 2.06557 -0.00001 0.00000 -0.00216 -0.00217 2.06340 A71 2.10326 -0.00005 0.00000 -0.00108 -0.00123 2.10203 A72 2.06661 -0.00001 0.00000 -0.00320 -0.00326 2.06335 A73 0.85519 -0.00002 0.00000 0.00361 0.00361 0.85880 A74 0.84840 0.00007 0.00000 0.00281 0.00277 0.85117 A75 2.28620 0.00005 0.00000 0.00111 0.00108 2.28728 A76 0.75805 -0.00001 0.00000 0.00304 0.00303 0.76108 A77 2.11491 0.00023 0.00000 0.02441 0.02444 2.13936 A78 1.49455 0.00005 0.00000 -0.00208 -0.00210 1.49245 A79 2.21770 0.00007 0.00000 0.00599 0.00593 2.22363 A80 1.41348 0.00024 0.00000 0.01940 0.01941 1.43289 A81 1.52251 -0.00001 0.00000 -0.00154 -0.00152 1.52099 A82 2.07552 -0.00006 0.00000 -0.00125 -0.00147 2.07405 A83 2.08383 -0.00003 0.00000 -0.00532 -0.00532 2.07850 A84 1.99271 -0.00008 0.00000 -0.00703 -0.00716 1.98555 D1 -0.31871 -0.00015 0.00000 -0.00297 -0.00299 -0.32170 D2 -3.11185 0.00000 0.00000 0.00509 0.00512 -3.10673 D3 -2.32582 -0.00023 0.00000 -0.01896 -0.01889 -2.34471 D4 -1.97287 -0.00025 0.00000 -0.01718 -0.01723 -1.99010 D5 -2.91304 0.00028 0.00000 0.03553 0.03545 -2.87759 D6 0.57700 0.00042 0.00000 0.04359 0.04356 0.62057 D7 1.36303 0.00020 0.00000 0.01954 0.01955 1.38258 D8 1.71599 0.00018 0.00000 0.02132 0.02121 1.73720 D9 1.56149 0.00026 0.00000 0.03843 0.03865 1.60015 D10 -1.23165 0.00040 0.00000 0.04648 0.04677 -1.18488 D11 -0.44562 0.00018 0.00000 0.02244 0.02276 -0.42286 D12 -0.09266 0.00016 0.00000 0.02422 0.02442 -0.06825 D13 2.55574 0.00007 0.00000 -0.00080 -0.00081 2.55493 D14 3.01467 0.00004 0.00000 -0.00093 -0.00092 3.01375 D15 -1.96476 0.00007 0.00000 -0.00963 -0.00963 -1.97439 D16 2.16792 0.00010 0.00000 -0.00341 -0.00335 2.16457 D17 3.07706 0.00002 0.00000 0.01365 0.01357 3.09063 D18 -2.74719 -0.00001 0.00000 0.01353 0.01346 -2.73373 D19 -1.44343 0.00002 0.00000 0.00482 0.00475 -1.43869 D20 2.68924 0.00005 0.00000 0.01104 0.01103 2.70027 D21 2.04902 0.00010 0.00000 0.01427 0.01429 2.06331 D22 2.50795 0.00007 0.00000 0.01414 0.01418 2.52214 D23 -2.47148 0.00010 0.00000 0.00544 0.00547 -2.46600 D24 1.66119 0.00012 0.00000 0.01166 0.01176 1.67295 D25 -0.59085 -0.00040 0.00000 -0.03497 -0.03492 -0.62577 D26 3.10439 -0.00001 0.00000 -0.00387 -0.00389 3.10050 D27 1.20181 -0.00036 0.00000 -0.02947 -0.02951 1.17230 D28 2.89950 -0.00026 0.00000 -0.02708 -0.02699 2.87251 D29 0.31155 0.00013 0.00000 0.00402 0.00404 0.31560 D30 -1.59102 -0.00022 0.00000 -0.02158 -0.02158 -1.61260 D31 -1.38639 -0.00016 0.00000 -0.00484 -0.00483 -1.39122 D32 2.30884 0.00023 0.00000 0.02626 0.02620 2.33505 D33 0.40627 -0.00012 0.00000 0.00066 0.00058 0.40685 D34 -1.74625 -0.00013 0.00000 -0.00254 -0.00250 -1.74875 D35 1.94899 0.00026 0.00000 0.02856 0.02853 1.97752 D36 0.04641 -0.00009 0.00000 0.00296 0.00291 0.04933 D37 -1.45739 0.00009 0.00000 0.01824 0.01833 -1.43906 D38 -2.48403 0.00016 0.00000 0.01690 0.01703 -2.46700 D39 -1.96852 0.00001 0.00000 -0.00438 -0.00425 -1.97277 D40 2.68395 0.00018 0.00000 0.01654 0.01657 2.70052 D41 1.65730 0.00024 0.00000 0.01521 0.01528 1.67258 D42 2.17281 0.00009 0.00000 -0.00607 -0.00600 2.16681 D43 3.07896 0.00004 0.00000 0.01260 0.01257 3.09153 D44 2.05232 0.00011 0.00000 0.01127 0.01127 2.06359 D45 2.56783 -0.00004 0.00000 -0.01001 -0.01001 2.55782 D46 -2.74382 -0.00005 0.00000 0.01121 0.01114 -2.73269 D47 2.51272 0.00002 0.00000 0.00988 0.00984 2.52256 D48 3.02823 -0.00013 0.00000 -0.01140 -0.01144 3.01679 D49 -2.42719 0.00010 0.00000 0.00656 0.00651 -2.42068 D50 2.42997 -0.00011 0.00000 -0.00853 -0.00861 2.42136 D51 -3.12510 -0.00004 0.00000 -0.01053 -0.01054 -3.13564 D52 -1.72319 0.00019 0.00000 0.01726 0.01729 -1.70589 D53 3.13397 -0.00002 0.00000 0.00217 0.00218 3.13615 D54 -2.42110 0.00005 0.00000 0.00017 0.00025 -2.42085 D55 3.12180 0.00007 0.00000 0.01388 0.01385 3.13565 D56 1.69577 -0.00013 0.00000 -0.00120 -0.00127 1.69450 D57 2.42389 -0.00006 0.00000 -0.00321 -0.00320 2.42069 D58 0.89446 0.00003 0.00000 0.00141 0.00141 0.89587 D59 -1.66416 -0.00021 0.00000 -0.01178 -0.01170 -1.67586 D60 -2.69229 -0.00018 0.00000 -0.01291 -0.01284 -2.70514 D61 -2.13953 -0.00014 0.00000 -0.01283 -0.01275 -2.15228 D62 2.47736 -0.00015 0.00000 -0.01335 -0.01341 2.46395 D63 1.44923 -0.00012 0.00000 -0.01448 -0.01455 1.43468 D64 2.00199 -0.00008 0.00000 -0.01440 -0.01445 1.98754 D65 -2.08183 -0.00004 0.00000 0.00669 0.00663 -2.07520 D66 -3.10996 -0.00001 0.00000 0.00556 0.00549 -3.10447 D67 -2.55719 0.00003 0.00000 0.00564 0.00558 -2.55161 D68 -2.54477 0.00004 0.00000 0.00921 0.00925 -2.53552 D69 2.71028 0.00008 0.00000 0.00808 0.00811 2.71839 D70 -3.02014 0.00012 0.00000 0.00815 0.00820 -3.01193 D71 2.04830 0.00001 0.00000 -0.01119 -0.01115 2.03715 D72 -2.54646 -0.00010 0.00000 -0.00261 -0.00271 -2.54918 D73 -3.00788 -0.00005 0.00000 -0.00118 -0.00129 -3.00917 D74 -2.13603 -0.00015 0.00000 -0.01448 -0.01448 -2.15051 D75 1.99652 -0.00013 0.00000 -0.00830 -0.00832 1.98819 D76 -2.07927 -0.00005 0.00000 0.00385 0.00379 -2.07548 D77 -2.54068 0.00000 0.00000 0.00528 0.00521 -2.53548 D78 -1.66884 -0.00011 0.00000 -0.00802 -0.00798 -1.67681 D79 2.46371 -0.00008 0.00000 -0.00183 -0.00183 2.46188 D80 -3.10863 0.00002 0.00000 0.00488 0.00485 -3.10378 D81 2.71313 0.00007 0.00000 0.00631 0.00627 2.71941 D82 -2.69820 -0.00004 0.00000 -0.00699 -0.00691 -2.70511 D83 1.43435 -0.00001 0.00000 -0.00081 -0.00076 1.43359 D84 2.02461 -0.00007 0.00000 0.00219 0.00214 2.02675 D85 0.91221 -0.00010 0.00000 -0.00617 -0.00619 0.90602 D86 -0.43153 -0.00005 0.00000 0.01088 0.01088 -0.42065 D87 -0.08011 -0.00005 0.00000 0.01396 0.01393 -0.06617 D88 1.60659 -0.00010 0.00000 -0.00123 -0.00123 1.60536 D89 -1.20290 0.00009 0.00000 0.02107 0.02106 -1.18184 D90 -2.34500 -0.00012 0.00000 -0.00212 -0.00205 -2.34705 D91 -1.99358 -0.00012 0.00000 0.00096 0.00100 -1.99257 D92 -0.30688 -0.00016 0.00000 -0.01422 -0.01416 -0.32104 D93 -3.11636 0.00003 0.00000 0.00807 0.00813 -3.10824 D94 1.34814 0.00027 0.00000 0.03407 0.03407 1.38221 D95 1.69956 0.00027 0.00000 0.03714 0.03712 1.73668 D96 -2.89693 0.00023 0.00000 0.02196 0.02196 -2.87497 D97 0.57677 0.00042 0.00000 0.04426 0.04424 0.62101 D98 0.39186 0.00011 0.00000 0.01274 0.01276 0.40462 D99 -1.37312 -0.00023 0.00000 -0.01838 -0.01839 -1.39151 D100 2.32673 0.00013 0.00000 0.01027 0.01023 2.33695 D101 0.03377 0.00013 0.00000 0.01356 0.01360 0.04737 D102 -1.73121 -0.00021 0.00000 -0.01756 -0.01755 -1.74876 D103 1.96864 0.00015 0.00000 0.01109 0.01107 1.97971 D104 1.17257 -0.00005 0.00000 -0.00353 -0.00347 1.16910 D105 -0.59241 -0.00038 0.00000 -0.03466 -0.03462 -0.62703 D106 3.10743 -0.00003 0.00000 -0.00601 -0.00600 3.10143 D107 -1.63672 0.00014 0.00000 0.01859 0.01861 -1.61811 D108 2.88148 -0.00019 0.00000 -0.01254 -0.01254 2.86894 D109 0.29814 0.00016 0.00000 0.01611 0.01608 0.31422 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.050792 0.001800 NO RMS Displacement 0.008143 0.001200 NO Predicted change in Energy=-2.375554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872211 0.282018 0.118359 2 6 0 -2.129299 0.812881 0.378937 3 1 0 -0.009275 0.729985 0.579198 4 1 0 -0.678114 -0.135909 -0.852046 5 1 0 -2.246112 1.442521 1.243569 6 6 0 -3.265587 0.230610 -0.168479 7 1 0 -3.209902 -0.186304 -1.156915 8 1 0 -4.230670 0.637152 0.079039 9 6 0 -0.953087 -1.475701 1.111399 10 6 0 -2.086115 -2.061518 0.560714 11 1 0 0.014733 -1.882056 0.876414 12 1 0 -1.017250 -1.053732 2.097670 13 1 0 -1.964155 -2.694054 -0.300909 14 6 0 -3.345702 -1.533585 0.815105 15 1 0 -3.547707 -1.119462 1.786077 16 1 0 -4.204806 -1.981705 0.347650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389240 0.000000 3 H 1.075967 2.131074 0.000000 4 H 1.074255 2.126372 1.801549 0.000000 5 H 2.121430 1.075955 2.439781 3.056413 0.000000 6 C 2.411051 1.389192 3.378159 2.701225 2.121777 7 H 2.703784 2.127184 3.754688 2.550575 3.056842 8 H 3.377412 2.129924 4.251935 3.753025 2.437872 9 C 2.020457 2.675366 2.457452 2.392858 3.194589 10 C 2.676080 2.880465 3.479382 2.772423 3.573539 11 H 2.458564 3.479518 2.629007 2.552771 4.037206 12 H 2.392266 2.770369 2.550180 3.107771 2.910476 13 H 3.197676 3.576039 4.039826 2.915778 4.424496 14 C 3.146431 2.678765 4.038706 3.442225 3.201544 15 H 3.450175 2.779546 4.171032 4.020154 2.924418 16 H 4.035246 3.481152 5.000936 4.157378 4.045303 6 7 8 9 10 6 C 0.000000 7 H 1.074208 0.000000 8 H 1.076071 1.802118 0.000000 9 C 3.145988 3.449784 4.033915 0.000000 10 C 2.678942 2.780211 3.480510 1.389313 0.000000 11 H 4.039264 4.172322 5.000566 1.075648 2.132003 12 H 3.440928 4.019014 4.154519 1.074665 2.126109 13 H 3.203892 2.928044 4.047022 2.121617 1.075811 14 C 2.021445 2.392168 2.457043 2.411586 1.389240 15 H 2.392191 3.105817 2.542855 2.704469 2.127261 16 H 2.458223 2.544998 2.632724 3.378318 2.130873 11 12 13 14 15 11 H 0.000000 12 H 1.800715 0.000000 13 H 2.441603 3.056218 0.000000 14 C 3.379010 2.701281 2.121520 0.000000 15 H 3.754999 2.550417 3.056549 1.074752 0.000000 16 H 4.253708 3.752895 2.438973 1.075819 1.801198 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 0.979662 1.202707 0.259874 2 6 0 1.412930 -0.002446 -0.278521 3 1 0 1.306236 2.124100 -0.189670 4 1 0 0.823155 1.268943 1.320601 5 1 0 1.801893 -0.000590 -1.281709 6 6 0 0.975225 -1.208333 0.254492 7 1 0 0.822683 -1.281626 1.315285 8 1 0 1.294864 -2.127795 -0.204147 9 6 0 -0.972950 1.207839 -0.259286 10 6 0 -1.413221 0.004717 0.278160 11 1 0 -1.295548 2.131543 0.187612 12 1 0 -0.815067 1.272556 -1.320318 13 1 0 -1.805688 0.008277 1.279823 14 6 0 -0.981249 -1.203727 -0.253864 15 1 0 -0.828656 -1.277819 -1.315145 16 1 0 -1.306254 -2.122125 0.202538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931493 4.0313764 2.4719397 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 231.7606820241 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) = -231.619315752 A.U. after 11 cycles Convg = 0.9814D-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 0.000183384 -0.000192045 -0.000019097 2 6 -0.000093914 -0.000277715 0.000046414 3 1 -0.000052530 -0.000013942 0.000102641 4 1 0.000125956 0.000082337 -0.000011918 5 1 -0.000021756 0.000059818 -0.000165285 6 6 -0.000147784 0.000146770 0.000143496 7 1 -0.000038560 0.000054280 -0.000016483 8 1 0.000023008 -0.000043553 -0.000135737 9 6 -0.000249415 0.000473181 0.000714462 10 6 -0.000082389 0.000029100 -0.000211952 11 1 0.000087769 -0.000145010 -0.000386143 12 1 0.000123566 -0.000132510 -0.000211433 13 1 0.000012398 -0.000030731 -0.000014518 14 6 0.000035352 0.000194433 0.000652842 15 1 0.000095193 -0.000098421 -0.000332151 16 1 -0.000000278 -0.000105993 -0.000155139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714462 RMS 0.000206740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000236216 RMS 0.000039081 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02275 0.00263 0.00519 0.00641 0.00768 Eigenvalues --- 0.00806 0.00867 0.00901 0.01052 0.01129 Eigenvalues --- 0.01162 0.01190 0.01198 0.01212 0.01414 Eigenvalues --- 0.01498 0.01593 0.01895 0.01996 0.02464 Eigenvalues --- 0.03129 0.03470 0.03590 0.04620 0.05628 Eigenvalues --- 0.05929 0.06107 0.06985 0.18086 0.23009 Eigenvalues --- 0.23600 0.26270 0.26627 0.27328 0.28483 Eigenvalues --- 0.29231 0.31549 0.31728 0.31996 0.33789 Eigenvalues --- 0.39040 0.39097 Eigenvectors required to have negative eigenvalues: R4 R21 R23 R6 R26 1 -0.31524 0.30243 0.19263 -0.18688 0.17458 R16 R15 R25 R7 R22 1 -0.17242 -0.17035 0.16321 -0.15275 0.13799 RFO step: Lambda0=3.057892810D-07 Lambda=-1.06281571D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00196304 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62528 0.00008 0.00000 0.00013 0.00013 2.62541 R2 2.03328 0.00001 0.00000 -0.00007 -0.00006 2.03322 R3 2.03005 -0.00001 0.00000 0.00012 0.00012 2.03017 R4 3.81811 -0.00005 0.00000 -0.00077 -0.00078 3.81733 R5 5.05706 -0.00001 0.00000 0.00003 0.00002 5.05708 R6 4.64601 0.00000 0.00000 -0.00264 -0.00264 4.64337 R7 4.52073 -0.00005 0.00000 -0.00073 -0.00073 4.52000 R8 2.03326 -0.00010 0.00000 -0.00016 -0.00016 2.03310 R9 2.62519 0.00000 0.00000 0.00039 0.00039 2.62558 R10 5.05571 -0.00005 0.00000 0.00155 0.00155 5.05726 R11 5.44329 -0.00005 0.00000 -0.00246 -0.00246 5.44083 R12 5.23524 0.00002 0.00000 0.00873 0.00873 5.24396 R13 5.06213 -0.00004 0.00000 -0.00273 -0.00273 5.05940 R14 5.25258 -0.00006 0.00000 -0.00262 -0.00262 5.24996 R15 4.64391 -0.00004 0.00000 -0.00077 -0.00077 4.64314 R16 4.52185 0.00002 0.00000 -0.00085 -0.00085 4.52099 R17 5.23912 0.00005 0.00000 0.00559 0.00559 5.24471 R18 2.02996 -0.00002 0.00000 0.00009 0.00009 2.03005 R19 2.03348 -0.00006 0.00000 -0.00002 -0.00002 2.03346 R20 5.06247 0.00002 0.00000 -0.00319 -0.00319 5.05928 R21 3.81998 0.00003 0.00000 -0.00202 -0.00202 3.81796 R22 4.52059 -0.00006 0.00000 -0.00053 -0.00052 4.52006 R23 4.64537 0.00004 0.00000 -0.00153 -0.00153 4.64384 R24 5.25384 0.00002 0.00000 -0.00384 -0.00384 5.25000 R25 4.52054 0.00005 0.00000 -0.00020 -0.00020 4.52035 R26 4.64314 0.00001 0.00000 0.00061 0.00061 4.64375 R27 2.62542 0.00003 0.00000 0.00004 0.00005 2.62547 R28 2.03268 0.00020 0.00000 0.00039 0.00039 2.03307 R29 2.03082 -0.00017 0.00000 -0.00073 -0.00072 2.03010 R30 2.03299 0.00003 0.00000 0.00010 0.00010 2.03308 R31 2.62528 -0.00001 0.00000 0.00033 0.00033 2.62562 R32 2.03099 -0.00024 0.00000 -0.00085 -0.00085 2.03014 R33 2.03300 0.00009 0.00000 0.00032 0.00032 2.03332 A1 2.07863 -0.00001 0.00000 -0.00082 -0.00082 2.07781 A2 2.07327 0.00001 0.00000 0.00104 0.00104 2.07431 A3 2.22051 0.00002 0.00000 0.00147 0.00145 2.22196 A4 1.98664 -0.00001 0.00000 -0.00077 -0.00077 1.98587 A5 2.28843 0.00001 0.00000 -0.00016 -0.00017 2.28826 A6 1.51585 0.00000 0.00000 0.00289 0.00290 1.51875 A7 1.49745 -0.00001 0.00000 -0.00297 -0.00296 1.49449 A8 1.44134 -0.00002 0.00000 -0.00386 -0.00386 1.43748 A9 2.14257 0.00000 0.00000 -0.00082 -0.00084 2.14173 A10 0.85242 0.00003 0.00000 -0.00043 -0.00043 0.85199 A11 0.85894 -0.00001 0.00000 0.00055 0.00056 0.85949 A12 0.76017 0.00001 0.00000 0.00046 0.00046 0.76063 A13 2.06302 0.00000 0.00000 -0.00012 -0.00012 2.06290 A14 2.10141 0.00004 0.00000 0.00138 0.00138 2.10279 A15 1.67771 0.00001 0.00000 0.00115 0.00115 1.67886 A16 1.86613 -0.00002 0.00000 0.00029 0.00028 1.86641 A17 2.06364 -0.00002 0.00000 -0.00060 -0.00060 2.06304 A18 1.90531 0.00000 0.00000 0.00353 0.00353 1.90884 A19 2.13516 0.00001 0.00000 0.00249 0.00249 2.13764 A20 1.51008 0.00003 0.00000 0.00413 0.00413 1.51421 A21 1.90970 0.00000 0.00000 0.00068 0.00067 1.91038 A22 1.51537 0.00004 0.00000 0.00069 0.00069 1.51606 A23 1.67996 0.00003 0.00000 -0.00025 -0.00025 1.67971 A24 1.86543 0.00002 0.00000 0.00085 0.00085 1.86628 A25 0.93446 0.00000 0.00000 0.00048 0.00048 0.93494 A26 1.03684 -0.00003 0.00000 0.00083 0.00083 1.03767 A27 0.77055 -0.00001 0.00000 0.00006 0.00007 0.77061 A28 0.76982 -0.00003 0.00000 0.00052 0.00052 0.77035 A29 1.03685 0.00000 0.00000 0.00090 0.00090 1.03774 A30 0.95495 0.00000 0.00000 0.00167 0.00167 0.95662 A31 2.07472 -0.00002 0.00000 0.00004 0.00005 2.07476 A32 2.07669 0.00003 0.00000 0.00001 0.00000 2.07670 A33 2.22307 -0.00001 0.00000 -0.00041 -0.00042 2.22265 A34 1.98753 -0.00001 0.00000 -0.00101 -0.00101 1.98652 A35 2.13992 -0.00003 0.00000 0.00079 0.00079 2.14071 A36 1.43408 0.00000 0.00000 0.00081 0.00081 1.43489 A37 2.28565 0.00001 0.00000 0.00212 0.00211 2.28776 A38 1.49022 0.00005 0.00000 0.00212 0.00212 1.49234 A39 1.51982 0.00001 0.00000 0.00100 0.00100 1.52083 A40 0.85879 -0.00004 0.00000 0.00059 0.00059 0.85938 A41 0.85137 0.00000 0.00000 0.00017 0.00017 0.85154 A42 0.76046 -0.00002 0.00000 0.00026 0.00026 0.76072 A43 0.85233 0.00003 0.00000 -0.00032 -0.00032 0.85201 A44 0.85914 0.00002 0.00000 0.00020 0.00020 0.85934 A45 2.29018 -0.00002 0.00000 -0.00175 -0.00177 2.28842 A46 0.76065 0.00000 0.00000 -0.00005 -0.00005 0.76061 A47 2.22161 0.00001 0.00000 0.00033 0.00032 2.22193 A48 1.51697 -0.00002 0.00000 0.00190 0.00192 1.51889 A49 1.43968 0.00001 0.00000 -0.00279 -0.00279 1.43689 A50 1.49961 -0.00007 0.00000 -0.00485 -0.00484 1.49477 A51 2.14131 0.00004 0.00000 -0.00024 -0.00026 2.14105 A52 2.08047 -0.00006 0.00000 -0.00267 -0.00268 2.07779 A53 2.07218 0.00005 0.00000 0.00236 0.00236 2.07454 A54 1.98509 0.00001 0.00000 0.00082 0.00082 1.98592 A55 0.93407 0.00003 0.00000 0.00081 0.00081 0.93488 A56 1.03626 0.00002 0.00000 0.00121 0.00121 1.03748 A57 1.90825 -0.00001 0.00000 0.00060 0.00060 1.90885 A58 1.67977 0.00002 0.00000 -0.00001 -0.00002 1.67975 A59 0.77039 0.00002 0.00000 0.00012 0.00012 0.77051 A60 0.76971 0.00000 0.00000 0.00056 0.00056 0.77027 A61 2.13872 -0.00001 0.00000 -0.00107 -0.00108 2.13764 A62 1.03634 0.00003 0.00000 0.00118 0.00118 1.03751 A63 0.95451 0.00003 0.00000 0.00173 0.00173 0.95624 A64 1.51344 -0.00001 0.00000 0.00080 0.00080 1.51424 A65 1.86485 0.00003 0.00000 0.00126 0.00126 1.86611 A66 1.67717 0.00000 0.00000 0.00175 0.00175 1.67892 A67 1.91238 0.00000 0.00000 -0.00211 -0.00211 1.91027 A68 1.86515 0.00000 0.00000 0.00115 0.00114 1.86630 A69 1.51836 0.00000 0.00000 -0.00239 -0.00239 1.51598 A70 2.06340 0.00002 0.00000 -0.00052 -0.00052 2.06288 A71 2.10203 -0.00003 0.00000 0.00100 0.00100 2.10303 A72 2.06335 0.00002 0.00000 -0.00056 -0.00056 2.06280 A73 0.85880 -0.00001 0.00000 0.00046 0.00046 0.85926 A74 0.85117 0.00000 0.00000 0.00034 0.00034 0.85151 A75 2.28728 -0.00002 0.00000 0.00056 0.00056 2.28784 A76 0.76108 -0.00002 0.00000 -0.00029 -0.00029 0.76079 A77 2.13936 0.00002 0.00000 0.00110 0.00110 2.14046 A78 1.49245 -0.00002 0.00000 0.00014 0.00014 1.49259 A79 2.22363 -0.00002 0.00000 -0.00100 -0.00100 2.22263 A80 1.43289 0.00004 0.00000 0.00167 0.00167 1.43456 A81 1.52099 -0.00001 0.00000 -0.00009 -0.00009 1.52090 A82 2.07405 0.00000 0.00000 0.00094 0.00094 2.07498 A83 2.07850 -0.00003 0.00000 -0.00164 -0.00164 2.07686 A84 1.98555 0.00003 0.00000 0.00067 0.00067 1.98622 D1 -0.32170 0.00003 0.00000 0.00444 0.00444 -0.31726 D2 -3.10673 0.00001 0.00000 0.00252 0.00252 -3.10421 D3 -2.34471 0.00003 0.00000 0.00293 0.00294 -2.34178 D4 -1.99010 0.00000 0.00000 0.00350 0.00351 -1.98659 D5 -2.87759 0.00004 0.00000 0.00569 0.00569 -2.87190 D6 0.62057 0.00002 0.00000 0.00377 0.00377 0.62434 D7 1.38258 0.00004 0.00000 0.00419 0.00419 1.38677 D8 1.73720 0.00000 0.00000 0.00476 0.00476 1.74196 D9 1.60015 0.00004 0.00000 0.00930 0.00931 1.60945 D10 -1.18488 0.00002 0.00000 0.00738 0.00738 -1.17749 D11 -0.42286 0.00004 0.00000 0.00779 0.00780 -0.41506 D12 -0.06825 0.00001 0.00000 0.00836 0.00837 -0.05988 D13 2.55493 -0.00005 0.00000 -0.00307 -0.00307 2.55185 D14 3.01375 -0.00006 0.00000 -0.00314 -0.00314 3.01062 D15 -1.97439 -0.00004 0.00000 -0.00597 -0.00597 -1.98036 D16 2.16457 -0.00007 0.00000 -0.00556 -0.00555 2.15901 D17 3.09063 0.00003 0.00000 0.00603 0.00603 3.09665 D18 -2.73373 0.00002 0.00000 0.00596 0.00596 -2.72777 D19 -1.43869 0.00004 0.00000 0.00313 0.00313 -1.43556 D20 2.70027 0.00001 0.00000 0.00354 0.00355 2.70381 D21 2.06331 0.00002 0.00000 0.00545 0.00545 2.06876 D22 2.52214 0.00001 0.00000 0.00539 0.00539 2.52753 D23 -2.46600 0.00003 0.00000 0.00256 0.00256 -2.46345 D24 1.67295 0.00000 0.00000 0.00297 0.00297 1.67592 D25 -0.62577 0.00000 0.00000 -0.00029 -0.00029 -0.62606 D26 3.10050 0.00000 0.00000 0.00180 0.00180 3.10229 D27 1.17230 -0.00002 0.00000 0.00062 0.00062 1.17292 D28 2.87251 -0.00002 0.00000 -0.00231 -0.00231 2.87020 D29 0.31560 -0.00002 0.00000 -0.00022 -0.00022 0.31538 D30 -1.61260 -0.00005 0.00000 -0.00140 -0.00140 -1.61400 D31 -1.39122 -0.00001 0.00000 0.00152 0.00152 -1.38970 D32 2.33505 -0.00001 0.00000 0.00362 0.00361 2.33866 D33 0.40685 -0.00004 0.00000 0.00243 0.00243 0.40929 D34 -1.74875 0.00002 0.00000 0.00286 0.00287 -1.74588 D35 1.97752 0.00002 0.00000 0.00496 0.00496 1.98248 D36 0.04933 -0.00001 0.00000 0.00377 0.00378 0.05310 D37 -1.43906 0.00001 0.00000 0.00356 0.00356 -1.43550 D38 -2.46700 0.00003 0.00000 0.00357 0.00358 -2.46342 D39 -1.97277 -0.00008 0.00000 -0.00761 -0.00760 -1.98037 D40 2.70052 0.00002 0.00000 0.00310 0.00310 2.70362 D41 1.67258 0.00004 0.00000 0.00311 0.00311 1.67570 D42 2.16681 -0.00007 0.00000 -0.00807 -0.00807 2.15875 D43 3.09153 0.00001 0.00000 0.00503 0.00503 3.09655 D44 2.06359 0.00003 0.00000 0.00504 0.00504 2.06863 D45 2.55782 -0.00008 0.00000 -0.00614 -0.00614 2.55168 D46 -2.73269 -0.00003 0.00000 0.00476 0.00476 -2.72793 D47 2.52256 -0.00001 0.00000 0.00478 0.00477 2.52733 D48 3.01679 -0.00012 0.00000 -0.00641 -0.00640 3.01038 D49 -2.42068 0.00002 0.00000 0.00091 0.00091 -2.41978 D50 2.42136 -0.00002 0.00000 -0.00141 -0.00141 2.41995 D51 -3.13564 -0.00001 0.00000 -0.00390 -0.00390 -3.13954 D52 -1.70589 0.00006 0.00000 0.00600 0.00599 -1.69990 D53 3.13615 0.00002 0.00000 0.00368 0.00367 3.13982 D54 -2.42085 0.00003 0.00000 0.00119 0.00119 -2.41966 D55 3.13565 0.00002 0.00000 0.00369 0.00369 3.13933 D56 1.69450 -0.00002 0.00000 0.00137 0.00137 1.69587 D57 2.42069 -0.00001 0.00000 -0.00112 -0.00112 2.41958 D58 0.89587 0.00004 0.00000 0.00511 0.00511 0.90098 D59 -1.67586 -0.00003 0.00000 -0.00101 -0.00101 -1.67687 D60 -2.70514 0.00000 0.00000 -0.00020 -0.00020 -2.70534 D61 -2.15228 0.00002 0.00000 -0.00119 -0.00118 -2.15346 D62 2.46395 -0.00003 0.00000 -0.00168 -0.00168 2.46228 D63 1.43468 0.00000 0.00000 -0.00087 -0.00087 1.43381 D64 1.98754 0.00002 0.00000 -0.00185 -0.00185 1.98569 D65 -2.07520 -0.00003 0.00000 0.00243 0.00243 -2.07277 D66 -3.10447 0.00000 0.00000 0.00324 0.00324 -3.10124 D67 -2.55161 0.00002 0.00000 0.00225 0.00225 -2.54936 D68 -2.53552 0.00001 0.00000 0.00361 0.00361 -2.53191 D69 2.71839 0.00004 0.00000 0.00442 0.00442 2.72281 D70 -3.01193 0.00006 0.00000 0.00344 0.00344 -3.00850 D71 2.03715 0.00000 0.00000 -0.00553 -0.00553 2.03162 D72 -2.54918 -0.00002 0.00000 -0.00010 -0.00010 -2.54928 D73 -3.00917 0.00000 0.00000 0.00069 0.00069 -3.00849 D74 -2.15051 0.00001 0.00000 -0.00297 -0.00297 -2.15347 D75 1.98819 -0.00001 0.00000 -0.00249 -0.00249 1.98570 D76 -2.07548 -0.00002 0.00000 0.00251 0.00251 -2.07298 D77 -2.53548 0.00000 0.00000 0.00330 0.00329 -2.53219 D78 -1.67681 0.00001 0.00000 -0.00036 -0.00036 -1.67717 D79 2.46188 -0.00001 0.00000 0.00011 0.00011 2.46200 D80 -3.10378 -0.00001 0.00000 0.00252 0.00252 -3.10126 D81 2.71941 0.00000 0.00000 0.00331 0.00331 2.72271 D82 -2.70511 0.00001 0.00000 -0.00035 -0.00035 -2.70546 D83 1.43359 -0.00001 0.00000 0.00012 0.00013 1.43371 D84 2.02675 -0.00002 0.00000 0.00095 0.00095 2.02770 D85 0.90602 -0.00002 0.00000 -0.00186 -0.00186 0.90416 D86 -0.42065 -0.00004 0.00000 0.00575 0.00575 -0.41490 D87 -0.06617 -0.00005 0.00000 0.00654 0.00654 -0.05963 D88 1.60536 -0.00004 0.00000 0.00416 0.00416 1.60952 D89 -1.18184 -0.00007 0.00000 0.00452 0.00452 -1.17732 D90 -2.34705 0.00003 0.00000 0.00526 0.00527 -2.34178 D91 -1.99257 0.00003 0.00000 0.00605 0.00606 -1.98652 D92 -0.32104 0.00004 0.00000 0.00368 0.00368 -0.31736 D93 -3.10824 0.00001 0.00000 0.00404 0.00404 -3.10420 D94 1.38221 0.00003 0.00000 0.00406 0.00406 1.38627 D95 1.73668 0.00002 0.00000 0.00485 0.00485 1.74154 D96 -2.87497 0.00003 0.00000 0.00248 0.00248 -2.87250 D97 0.62101 0.00001 0.00000 0.00284 0.00284 0.62385 D98 0.40462 0.00005 0.00000 0.00442 0.00442 0.40904 D99 -1.39151 -0.00001 0.00000 0.00187 0.00187 -1.38964 D100 2.33695 -0.00002 0.00000 0.00171 0.00171 2.33866 D101 0.04737 0.00006 0.00000 0.00540 0.00539 0.05277 D102 -1.74876 0.00000 0.00000 0.00285 0.00285 -1.74591 D103 1.97971 -0.00001 0.00000 0.00268 0.00269 1.98239 D104 1.16910 0.00006 0.00000 0.00357 0.00357 1.17267 D105 -0.62703 0.00001 0.00000 0.00102 0.00102 -0.62601 D106 3.10143 0.00000 0.00000 0.00086 0.00086 3.10229 D107 -1.61811 0.00004 0.00000 0.00393 0.00392 -1.61419 D108 2.86894 -0.00001 0.00000 0.00138 0.00138 2.87032 D109 0.31422 -0.00002 0.00000 0.00122 0.00122 0.31544 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.013304 0.001800 NO RMS Displacement 0.001963 0.001200 NO Predicted change in Energy=-5.172348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871920 0.282411 0.120682 2 6 0 -2.130150 0.812197 0.378295 3 1 0 -0.011106 0.731181 0.584619 4 1 0 -0.673470 -0.133794 -0.849657 5 1 0 -2.248678 1.444347 1.240751 6 6 0 -3.266050 0.229024 -0.169493 7 1 0 -3.209521 -0.188997 -1.157466 8 1 0 -4.231284 0.636866 0.075240 9 6 0 -0.952416 -1.476606 1.110613 10 6 0 -2.087034 -2.060814 0.561431 11 1 0 0.013709 -1.883874 0.869374 12 1 0 -1.011401 -1.056686 2.097664 13 1 0 -1.966653 -2.692915 -0.300796 14 6 0 -3.346296 -1.532258 0.817100 15 1 0 -3.547781 -1.117332 1.787342 16 1 0 -4.205207 -1.981610 0.350085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389309 0.000000 3 H 1.075933 2.130605 0.000000 4 H 1.074321 2.127129 1.801125 0.000000 5 H 2.121348 1.075869 2.438410 3.056406 0.000000 6 C 2.412241 1.389399 3.378683 2.704761 2.121519 7 H 2.705599 2.127438 3.756520 2.555260 3.056547 8 H 3.378318 2.130106 4.251854 3.755981 2.437451 9 C 2.020045 2.676185 2.457042 2.392407 3.198312 10 C 2.676091 2.879165 3.479260 2.775381 3.574040 11 H 2.457167 3.479380 2.630630 2.547560 4.041457 12 H 2.391880 2.774986 2.546834 3.106867 2.918959 13 H 3.198226 3.574032 4.041356 2.919362 4.424121 14 C 3.146515 2.677318 4.037411 3.446415 3.200691 15 H 3.449242 2.778160 4.167927 4.022782 2.923804 16 H 4.035990 3.480232 5.000472 4.162568 4.044561 6 7 8 9 10 6 C 0.000000 7 H 1.074257 0.000000 8 H 1.076061 1.801559 0.000000 9 C 3.146545 3.449151 4.036055 0.000000 10 C 2.677254 2.778180 3.480182 1.389338 0.000000 11 H 4.037376 4.167722 5.000475 1.075853 2.130554 12 H 3.446228 4.022498 4.162447 1.074282 2.127269 13 H 3.200532 2.923733 4.044429 2.121358 1.075862 14 C 2.020377 2.392064 2.457369 2.412449 1.389416 15 H 2.391914 3.106142 2.544736 2.706097 2.127627 16 H 2.457414 2.545106 2.632990 3.378473 2.130163 11 12 13 14 15 11 H 0.000000 12 H 1.801052 0.000000 13 H 2.438376 3.056528 0.000000 14 C 3.378757 2.705133 2.121374 0.000000 15 H 3.756922 2.556013 3.056591 1.074304 0.000000 16 H 4.251878 3.756316 2.437360 1.075987 1.801358 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 0.976668 1.205867 0.257746 2 6 0 1.412530 0.000300 -0.277803 3 1 0 1.300853 2.126374 -0.195247 4 1 0 0.821867 1.276033 1.318537 5 1 0 1.804281 0.001258 -1.279813 6 6 0 0.977132 -1.206373 0.255861 7 1 0 0.823772 -1.279226 1.316616 8 1 0 1.300931 -2.125477 -0.200550 9 6 0 -0.976502 1.206155 -0.257723 10 6 0 -1.412538 0.000561 0.277697 11 1 0 -1.300625 2.126577 0.195298 12 1 0 -0.821094 1.276500 -1.318375 13 1 0 -1.804282 0.001471 1.279702 14 6 0 -0.977382 -1.206293 -0.255802 15 1 0 -0.823820 -1.279511 -1.316550 16 1 0 -1.301332 -2.125298 0.200525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905790 4.0339291 2.4717539 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 231.7584454266 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) = -231.619321856 A.U. after 11 cycles Convg = 0.1745D-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 0.000024228 -0.000035352 -0.000154105 2 6 -0.000046913 -0.000073713 -0.000029643 3 1 -0.000016758 0.000035598 0.000103419 4 1 -0.000012961 0.000001138 0.000043282 5 1 -0.000009984 -0.000005211 -0.000022100 6 6 0.000033016 0.000106419 0.000030790 7 1 0.000010658 0.000001520 0.000016687 8 1 0.000025852 -0.000046236 -0.000020085 9 6 -0.000112102 0.000087454 0.000102346 10 6 -0.000075504 0.000067007 0.000034279 11 1 0.000061298 -0.000051730 -0.000121915 12 1 -0.000020207 -0.000037978 -0.000006265 13 1 0.000004520 -0.000011095 0.000023108 14 6 0.000087174 -0.000026490 0.000056753 15 1 0.000053253 -0.000023826 -0.000031555 16 1 -0.000005570 0.000012494 -0.000024997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154105 RMS 0.000055644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077308 RMS 0.000013714 Search for a saddle point. Step number 9 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02269 0.00189 0.00519 0.00648 0.00765 Eigenvalues --- 0.00806 0.00861 0.00902 0.01059 0.01129 Eigenvalues --- 0.01162 0.01195 0.01200 0.01219 0.01414 Eigenvalues --- 0.01496 0.01593 0.01894 0.01993 0.02461 Eigenvalues --- 0.03117 0.03470 0.03578 0.04622 0.05626 Eigenvalues --- 0.05927 0.06107 0.06986 0.18082 0.23005 Eigenvalues --- 0.23597 0.26265 0.26626 0.27323 0.28480 Eigenvalues --- 0.29200 0.31544 0.31715 0.31991 0.33786 Eigenvalues --- 0.39039 0.39097 Eigenvectors required to have negative eigenvalues: R4 R21 R23 R6 R26 1 -0.31657 0.30130 0.19172 -0.18822 0.17485 R16 R15 R25 R7 R22 1 -0.17388 -0.17082 0.16261 -0.15396 0.13800 RFO step: Lambda0=2.488436247D-08 Lambda=-1.45738995D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100847 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62541 0.00000 0.00000 -0.00021 -0.00021 2.62521 R2 2.03322 0.00003 0.00000 0.00009 0.00009 2.03331 R3 2.03017 -0.00004 0.00000 -0.00013 -0.00013 2.03004 R4 3.81733 0.00000 0.00000 0.00061 0.00061 3.81794 R5 5.05708 -0.00001 0.00000 0.00123 0.00123 5.05831 R6 4.64337 0.00002 0.00000 -0.00061 -0.00061 4.64276 R7 4.52000 0.00001 0.00000 0.00153 0.00153 4.52153 R8 2.03310 -0.00002 0.00000 -0.00005 -0.00005 2.03305 R9 2.62558 -0.00005 0.00000 -0.00033 -0.00033 2.62526 R10 5.05726 -0.00002 0.00000 0.00075 0.00075 5.05801 R11 5.44083 -0.00001 0.00000 -0.00067 -0.00067 5.44016 R12 5.24396 -0.00001 0.00000 0.00415 0.00415 5.24812 R13 5.05940 -0.00002 0.00000 -0.00156 -0.00156 5.05784 R14 5.24996 -0.00003 0.00000 -0.00191 -0.00191 5.24805 R15 4.64314 0.00001 0.00000 0.00034 0.00034 4.64347 R16 4.52099 -0.00001 0.00000 -0.00063 -0.00063 4.52036 R17 5.24471 -0.00001 0.00000 0.00271 0.00271 5.24742 R18 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R19 2.03346 -0.00004 0.00000 -0.00020 -0.00020 2.03326 R20 5.05928 -0.00001 0.00000 -0.00101 -0.00101 5.05827 R21 3.81796 0.00002 0.00000 -0.00002 -0.00002 3.81794 R22 4.52006 0.00000 0.00000 0.00178 0.00178 4.52184 R23 4.64384 0.00001 0.00000 -0.00170 -0.00170 4.64214 R24 5.25000 -0.00001 0.00000 -0.00221 -0.00221 5.24778 R25 4.52035 0.00001 0.00000 0.00065 0.00065 4.52099 R26 4.64375 0.00000 0.00000 -0.00131 -0.00131 4.64245 R27 2.62547 -0.00003 0.00000 -0.00014 -0.00014 2.62533 R28 2.03307 0.00008 0.00000 0.00026 0.00026 2.03333 R29 2.03010 -0.00003 0.00000 -0.00003 -0.00003 2.03007 R30 2.03308 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R31 2.62562 -0.00007 0.00000 -0.00034 -0.00034 2.62528 R32 2.03014 -0.00004 0.00000 -0.00004 -0.00004 2.03010 R33 2.03332 0.00000 0.00000 0.00004 0.00004 2.03336 A1 2.07781 -0.00001 0.00000 -0.00071 -0.00071 2.07710 A2 2.07431 0.00000 0.00000 0.00052 0.00052 2.07482 A3 2.22196 0.00001 0.00000 0.00033 0.00032 2.22228 A4 1.98587 0.00001 0.00000 0.00055 0.00055 1.98643 A5 2.28826 -0.00001 0.00000 -0.00046 -0.00046 2.28780 A6 1.51875 0.00000 0.00000 0.00123 0.00123 1.51998 A7 1.49449 0.00000 0.00000 -0.00126 -0.00126 1.49323 A8 1.43748 -0.00001 0.00000 -0.00205 -0.00205 1.43543 A9 2.14173 0.00000 0.00000 -0.00106 -0.00106 2.14067 A10 0.85199 0.00000 0.00000 -0.00026 -0.00026 0.85173 A11 0.85949 -0.00001 0.00000 -0.00033 -0.00033 0.85916 A12 0.76063 0.00001 0.00000 0.00017 0.00017 0.76080 A13 2.06290 0.00001 0.00000 -0.00017 -0.00017 2.06273 A14 2.10279 0.00000 0.00000 0.00058 0.00058 2.10337 A15 1.67886 -0.00001 0.00000 0.00073 0.00072 1.67958 A16 1.86641 -0.00002 0.00000 -0.00009 -0.00009 1.86632 A17 2.06304 0.00000 0.00000 -0.00029 -0.00029 2.06276 A18 1.90884 0.00000 0.00000 0.00082 0.00082 1.90965 A19 2.13764 -0.00001 0.00000 0.00007 0.00007 2.13771 A20 1.51421 0.00000 0.00000 0.00105 0.00105 1.51526 A21 1.91038 0.00000 0.00000 -0.00079 -0.00079 1.90959 A22 1.51606 0.00000 0.00000 -0.00088 -0.00088 1.51518 A23 1.67971 0.00000 0.00000 -0.00014 -0.00014 1.67957 A24 1.86628 -0.00001 0.00000 0.00009 0.00009 1.86637 A25 0.93494 -0.00002 0.00000 -0.00001 -0.00001 0.93493 A26 1.03767 -0.00002 0.00000 -0.00022 -0.00022 1.03746 A27 0.77061 -0.00001 0.00000 -0.00029 -0.00029 0.77033 A28 0.77035 -0.00002 0.00000 -0.00002 -0.00002 0.77033 A29 1.03774 -0.00002 0.00000 -0.00028 -0.00028 1.03746 A30 0.95662 -0.00002 0.00000 -0.00047 -0.00047 0.95616 A31 2.07476 0.00000 0.00000 -0.00003 -0.00003 2.07473 A32 2.07670 0.00001 0.00000 0.00062 0.00062 2.07732 A33 2.22265 0.00000 0.00000 -0.00037 -0.00037 2.22228 A34 1.98652 0.00000 0.00000 -0.00002 -0.00002 1.98650 A35 2.14071 -0.00001 0.00000 0.00031 0.00030 2.14102 A36 1.43489 0.00000 0.00000 0.00091 0.00092 1.43581 A37 2.28776 -0.00001 0.00000 -0.00057 -0.00057 2.28719 A38 1.49234 0.00001 0.00000 0.00042 0.00042 1.49275 A39 1.52083 0.00000 0.00000 -0.00155 -0.00155 1.51928 A40 0.85938 -0.00002 0.00000 -0.00024 -0.00024 0.85914 A41 0.85154 -0.00001 0.00000 0.00027 0.00027 0.85182 A42 0.76072 -0.00001 0.00000 0.00013 0.00013 0.76085 A43 0.85201 0.00000 0.00000 -0.00032 -0.00032 0.85169 A44 0.85934 0.00000 0.00000 0.00002 0.00002 0.85936 A45 2.28842 -0.00001 0.00000 -0.00103 -0.00103 2.28738 A46 0.76061 0.00000 0.00000 0.00016 0.00016 0.76076 A47 2.22193 0.00001 0.00000 0.00036 0.00036 2.22228 A48 1.51889 -0.00001 0.00000 0.00074 0.00074 1.51963 A49 1.43689 0.00000 0.00000 -0.00066 -0.00065 1.43624 A50 1.49477 -0.00002 0.00000 -0.00215 -0.00215 1.49262 A51 2.14105 0.00001 0.00000 0.00046 0.00045 2.14150 A52 2.07779 -0.00001 0.00000 -0.00069 -0.00069 2.07710 A53 2.07454 0.00000 0.00000 -0.00014 -0.00014 2.07441 A54 1.98592 0.00001 0.00000 0.00074 0.00074 1.98666 A55 0.93488 -0.00001 0.00000 0.00004 0.00004 0.93493 A56 1.03748 -0.00001 0.00000 0.00017 0.00017 1.03765 A57 1.90885 0.00000 0.00000 0.00050 0.00050 1.90935 A58 1.67975 0.00000 0.00000 -0.00037 -0.00037 1.67937 A59 0.77051 0.00000 0.00000 -0.00006 -0.00006 0.77045 A60 0.77027 -0.00001 0.00000 0.00014 0.00014 0.77041 A61 2.13764 0.00000 0.00000 -0.00036 -0.00036 2.13728 A62 1.03751 -0.00001 0.00000 0.00019 0.00019 1.03770 A63 0.95624 -0.00001 0.00000 0.00038 0.00038 0.95662 A64 1.51424 0.00000 0.00000 0.00066 0.00066 1.51491 A65 1.86611 0.00000 0.00000 0.00036 0.00035 1.86646 A66 1.67892 -0.00001 0.00000 0.00053 0.00053 1.67945 A67 1.91027 0.00000 0.00000 -0.00101 -0.00101 1.90925 A68 1.86630 -0.00001 0.00000 0.00011 0.00011 1.86641 A69 1.51598 0.00000 0.00000 -0.00113 -0.00113 1.51484 A70 2.06288 0.00000 0.00000 -0.00007 -0.00006 2.06282 A71 2.10303 -0.00001 0.00000 -0.00001 -0.00001 2.10302 A72 2.06280 0.00001 0.00000 0.00003 0.00003 2.06283 A73 0.85926 -0.00001 0.00000 0.00006 0.00006 0.85932 A74 0.85151 -0.00001 0.00000 0.00033 0.00033 0.85184 A75 2.28784 -0.00002 0.00000 -0.00080 -0.00080 2.28704 A76 0.76079 -0.00001 0.00000 0.00002 0.00002 0.76081 A77 2.14046 0.00000 0.00000 0.00114 0.00114 2.14160 A78 1.49259 0.00000 0.00000 -0.00020 -0.00020 1.49240 A79 2.22263 0.00000 0.00000 -0.00020 -0.00020 2.22242 A80 1.43456 0.00001 0.00000 0.00182 0.00182 1.43638 A81 1.52090 -0.00001 0.00000 -0.00178 -0.00178 1.51911 A82 2.07498 -0.00001 0.00000 -0.00058 -0.00058 2.07441 A83 2.07686 0.00000 0.00000 0.00036 0.00036 2.07722 A84 1.98622 0.00001 0.00000 0.00044 0.00044 1.98666 D1 -0.31726 0.00001 0.00000 0.00168 0.00168 -0.31558 D2 -3.10421 0.00001 0.00000 0.00134 0.00134 -3.10287 D3 -2.34178 0.00002 0.00000 0.00222 0.00222 -2.33955 D4 -1.98659 0.00001 0.00000 0.00284 0.00284 -1.98374 D5 -2.87190 0.00000 0.00000 0.00084 0.00084 -2.87106 D6 0.62434 0.00000 0.00000 0.00050 0.00050 0.62484 D7 1.38677 0.00001 0.00000 0.00138 0.00138 1.38815 D8 1.74196 0.00000 0.00000 0.00200 0.00200 1.74396 D9 1.60945 0.00000 0.00000 0.00313 0.00313 1.61258 D10 -1.17749 0.00000 0.00000 0.00279 0.00279 -1.17471 D11 -0.41506 0.00001 0.00000 0.00367 0.00367 -0.41140 D12 -0.05988 0.00001 0.00000 0.00429 0.00429 -0.05559 D13 2.55185 -0.00003 0.00000 -0.00202 -0.00202 2.54983 D14 3.01062 -0.00002 0.00000 -0.00192 -0.00192 3.00870 D15 -1.98036 -0.00002 0.00000 -0.00363 -0.00363 -1.98399 D16 2.15901 -0.00003 0.00000 -0.00366 -0.00366 2.15535 D17 3.09665 0.00001 0.00000 0.00279 0.00279 3.09944 D18 -2.72777 0.00002 0.00000 0.00289 0.00289 -2.72488 D19 -1.43556 0.00002 0.00000 0.00118 0.00118 -1.43438 D20 2.70381 0.00001 0.00000 0.00115 0.00115 2.70496 D21 2.06876 -0.00001 0.00000 0.00226 0.00226 2.07102 D22 2.52753 0.00000 0.00000 0.00236 0.00236 2.52988 D23 -2.46345 0.00000 0.00000 0.00065 0.00065 -2.46280 D24 1.67592 -0.00001 0.00000 0.00061 0.00061 1.67654 D25 -0.62606 0.00000 0.00000 0.00096 0.00096 -0.62510 D26 3.10229 0.00000 0.00000 -0.00007 -0.00007 3.10223 D27 1.17292 0.00000 0.00000 0.00200 0.00200 1.17492 D28 2.87020 0.00000 0.00000 0.00060 0.00060 2.87080 D29 0.31538 -0.00001 0.00000 -0.00043 -0.00043 0.31495 D30 -1.61400 -0.00001 0.00000 0.00163 0.00163 -1.61236 D31 -1.38970 0.00000 0.00000 0.00137 0.00137 -1.38832 D32 2.33866 -0.00001 0.00000 0.00034 0.00034 2.33901 D33 0.40929 -0.00001 0.00000 0.00241 0.00241 0.41169 D34 -1.74588 0.00000 0.00000 0.00180 0.00180 -1.74408 D35 1.98248 -0.00001 0.00000 0.00077 0.00077 1.98325 D36 0.05310 -0.00001 0.00000 0.00283 0.00283 0.05593 D37 -1.43550 0.00000 0.00000 0.00134 0.00134 -1.43416 D38 -2.46342 0.00000 0.00000 0.00098 0.00098 -2.46244 D39 -1.98037 -0.00002 0.00000 -0.00339 -0.00339 -1.98376 D40 2.70362 0.00001 0.00000 0.00144 0.00144 2.70506 D41 1.67570 0.00001 0.00000 0.00108 0.00108 1.67677 D42 2.15875 -0.00002 0.00000 -0.00329 -0.00329 2.15545 D43 3.09655 0.00001 0.00000 0.00290 0.00290 3.09945 D44 2.06863 0.00000 0.00000 0.00254 0.00254 2.07117 D45 2.55168 -0.00002 0.00000 -0.00183 -0.00183 2.54985 D46 -2.72793 0.00001 0.00000 0.00317 0.00317 -2.72476 D47 2.52733 0.00001 0.00000 0.00280 0.00280 2.53014 D48 3.01038 -0.00002 0.00000 -0.00157 -0.00157 3.00882 D49 -2.41978 0.00000 0.00000 0.00023 0.00023 -2.41954 D50 2.41995 0.00000 0.00000 -0.00035 -0.00035 2.41960 D51 -3.13954 0.00000 0.00000 -0.00216 -0.00216 3.14149 D52 -1.69990 0.00000 0.00000 0.00217 0.00217 -1.69773 D53 3.13982 0.00000 0.00000 0.00159 0.00159 3.14142 D54 -2.41966 0.00000 0.00000 -0.00021 -0.00021 -2.41987 D55 3.13933 0.00001 0.00000 0.00269 0.00269 -3.14116 D56 1.69587 0.00002 0.00000 0.00211 0.00211 1.69798 D57 2.41958 0.00001 0.00000 0.00030 0.00030 2.41988 D58 0.90098 0.00000 0.00000 0.00165 0.00165 0.90263 D59 -1.67687 0.00000 0.00000 0.00006 0.00006 -1.67681 D60 -2.70534 0.00000 0.00000 0.00022 0.00022 -2.70512 D61 -2.15346 0.00000 0.00000 -0.00227 -0.00227 -2.15573 D62 2.46228 0.00000 0.00000 0.00017 0.00017 2.46245 D63 1.43381 0.00000 0.00000 0.00033 0.00034 1.43415 D64 1.98569 0.00000 0.00000 -0.00216 -0.00216 1.98353 D65 -2.07277 0.00000 0.00000 0.00174 0.00174 -2.07103 D66 -3.10124 0.00000 0.00000 0.00190 0.00190 -3.09933 D67 -2.54936 -0.00001 0.00000 -0.00059 -0.00059 -2.54995 D68 -2.53191 -0.00001 0.00000 0.00193 0.00193 -2.52998 D69 2.72281 0.00000 0.00000 0.00209 0.00209 2.72490 D70 -3.00850 -0.00001 0.00000 -0.00040 -0.00040 -3.00890 D71 2.03162 0.00001 0.00000 -0.00235 -0.00235 2.02927 D72 -2.54928 -0.00001 0.00000 -0.00059 -0.00059 -2.54986 D73 -3.00849 -0.00001 0.00000 -0.00024 -0.00024 -3.00873 D74 -2.15347 -0.00001 0.00000 -0.00210 -0.00210 -2.15557 D75 1.98570 0.00000 0.00000 -0.00192 -0.00192 1.98378 D76 -2.07298 0.00000 0.00000 0.00218 0.00218 -2.07079 D77 -2.53219 0.00000 0.00000 0.00252 0.00252 -2.52966 D78 -1.67717 0.00000 0.00000 0.00067 0.00067 -1.67650 D79 2.46200 0.00001 0.00000 0.00085 0.00085 2.46285 D80 -3.10126 -0.00001 0.00000 0.00201 0.00201 -3.09925 D81 2.72271 -0.00001 0.00000 0.00235 0.00235 2.72506 D82 -2.70546 0.00000 0.00000 0.00050 0.00050 -2.70496 D83 1.43371 0.00000 0.00000 0.00067 0.00067 1.43439 D84 2.02770 0.00000 0.00000 0.00183 0.00183 2.02953 D85 0.90416 0.00000 0.00000 -0.00150 -0.00150 0.90266 D86 -0.41490 0.00000 0.00000 0.00331 0.00331 -0.41159 D87 -0.05963 0.00000 0.00000 0.00372 0.00372 -0.05591 D88 1.60952 0.00000 0.00000 0.00242 0.00242 1.61194 D89 -1.17732 0.00000 0.00000 0.00253 0.00253 -1.17478 D90 -2.34178 0.00002 0.00000 0.00256 0.00257 -2.33921 D91 -1.98652 0.00001 0.00000 0.00298 0.00298 -1.98354 D92 -0.31736 0.00001 0.00000 0.00167 0.00167 -0.31569 D93 -3.10420 0.00001 0.00000 0.00179 0.00179 -3.10241 D94 1.38627 0.00001 0.00000 0.00249 0.00249 1.38876 D95 1.74154 0.00001 0.00000 0.00291 0.00291 1.74444 D96 -2.87250 0.00001 0.00000 0.00160 0.00160 -2.87090 D97 0.62385 0.00001 0.00000 0.00172 0.00172 0.62557 D98 0.40904 0.00000 0.00000 0.00287 0.00287 0.41191 D99 -1.38964 -0.00001 0.00000 0.00088 0.00088 -1.38876 D100 2.33866 -0.00001 0.00000 0.00033 0.00033 2.33899 D101 0.05277 0.00000 0.00000 0.00350 0.00350 0.05627 D102 -1.74591 0.00000 0.00000 0.00152 0.00152 -1.74439 D103 1.98239 -0.00001 0.00000 0.00096 0.00096 1.98336 D104 1.17267 0.00000 0.00000 0.00237 0.00236 1.17503 D105 -0.62601 -0.00001 0.00000 0.00038 0.00038 -0.62564 D106 3.10229 -0.00001 0.00000 -0.00018 -0.00018 3.10212 D107 -1.61419 0.00000 0.00000 0.00250 0.00250 -1.61169 D108 2.87032 -0.00001 0.00000 0.00051 0.00051 2.87083 D109 0.31544 -0.00001 0.00000 -0.00004 -0.00004 0.31540 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006054 0.001800 NO RMS Displacement 0.001008 0.001200 YES Predicted change in Energy=-7.162755D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871837 0.283069 0.121404 2 6 0 -2.130581 0.811943 0.377779 3 1 0 -0.012311 0.732262 0.587429 4 1 0 -0.671547 -0.132783 -0.848632 5 1 0 -2.250106 1.444333 1.239890 6 6 0 -3.265881 0.228523 -0.170553 7 1 0 -3.208411 -0.190337 -1.158103 8 1 0 -4.231558 0.635603 0.073237 9 6 0 -0.952321 -1.477106 1.109932 10 6 0 -2.087593 -2.060670 0.561606 11 1 0 0.013315 -1.884399 0.866170 12 1 0 -1.010063 -1.058664 2.097667 13 1 0 -1.968132 -2.692691 -0.300789 14 6 0 -3.346220 -1.531527 0.818213 15 1 0 -3.546062 -1.116363 1.788667 16 1 0 -4.205952 -1.980054 0.351864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389199 0.000000 3 H 1.075982 2.130111 0.000000 4 H 1.074253 2.127292 1.801434 0.000000 5 H 2.121124 1.075843 2.437310 3.056315 0.000000 6 C 2.412398 1.389227 3.378463 2.705716 2.121165 7 H 2.705703 2.127255 3.756744 2.556318 3.056282 8 H 3.378510 2.130245 4.251563 3.756853 2.437473 9 C 2.020367 2.676582 2.457221 2.392072 3.199365 10 C 2.676743 2.878810 3.479645 2.776815 3.573726 11 H 2.456845 3.479236 2.631590 2.545140 4.042672 12 H 2.392691 2.777184 2.546320 3.106852 2.922068 13 H 3.199259 3.573416 4.042830 2.921369 4.423592 14 C 3.146566 2.676492 4.036453 3.448004 3.199221 15 H 3.448139 2.777149 4.165068 4.023135 2.921955 16 H 4.036231 3.478948 4.999877 4.164807 4.042319 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.075956 1.801446 0.000000 9 C 3.146645 3.448144 4.036294 0.000000 10 C 2.676719 2.777008 3.479221 1.389262 0.000000 11 H 4.036380 4.164978 4.999810 1.075993 2.130175 12 H 3.448245 4.023278 4.164960 1.074267 2.127104 13 H 3.199157 2.921481 4.042343 2.121238 1.075847 14 C 2.020368 2.392405 2.456677 2.412222 1.389238 15 H 2.392857 3.107247 2.545975 2.705238 2.127094 16 H 2.456515 2.545226 2.630579 3.378422 2.130243 11 12 13 14 15 11 H 0.000000 12 H 1.801590 0.000000 13 H 2.437471 3.056229 0.000000 14 C 3.378358 2.705224 2.121225 0.000000 15 H 3.756335 2.555407 3.056223 1.074281 0.000000 16 H 4.251573 3.756394 2.437549 1.076009 1.801615 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 0.976850 1.206362 0.256634 2 6 0 1.412304 0.000224 -0.277674 3 1 0 1.300553 2.125936 -0.198709 4 1 0 0.822586 1.278356 1.317313 5 1 0 1.804104 0.000258 -1.279638 6 6 0 0.977252 -1.206036 0.256759 7 1 0 0.823275 -1.277962 1.317475 8 1 0 1.300663 -2.125627 -0.198695 9 6 0 -0.977219 1.205973 -0.256686 10 6 0 -1.412411 -0.000262 0.277781 11 1 0 -1.300844 2.125522 0.198789 12 1 0 -0.823696 1.277643 -1.317508 13 1 0 -1.803784 -0.000385 1.279915 14 6 0 -0.976754 -1.206249 -0.256804 15 1 0 -0.823259 -1.277764 -1.317655 16 1 0 -1.299733 -2.126051 0.198656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907543 4.0341696 2.4718743 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 231.7659932868 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) = -231.619322316 A.U. after 10 cycles Convg = 0.3040D-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 0.000029731 -0.000046585 -0.000027684 2 6 -0.000041890 0.000107719 0.000028811 3 1 0.000000514 -0.000000792 0.000014692 4 1 -0.000008417 0.000007469 0.000000436 5 1 -0.000002431 -0.000000279 0.000012097 6 6 0.000019538 -0.000054530 0.000022810 7 1 -0.000001029 -0.000020736 0.000008077 8 1 -0.000004763 0.000049362 -0.000002023 9 6 -0.000002548 -0.000031327 0.000036953 10 6 0.000017460 -0.000019083 -0.000073859 11 1 -0.000002329 -0.000008798 0.000019209 12 1 0.000034802 0.000034837 -0.000025957 13 1 0.000000844 -0.000001201 -0.000007600 14 6 -0.000027377 -0.000029639 0.000007111 15 1 -0.000027075 0.000042922 -0.000049934 16 1 0.000014971 -0.000029340 0.000036861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107719 RMS 0.000031164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028695 RMS 0.000007125 Search for a saddle point. Step number 10 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02268 0.00086 0.00517 0.00665 0.00756 Eigenvalues --- 0.00806 0.00881 0.00915 0.01063 0.01129 Eigenvalues --- 0.01169 0.01197 0.01201 0.01269 0.01412 Eigenvalues --- 0.01497 0.01594 0.01896 0.01992 0.02474 Eigenvalues --- 0.03112 0.03469 0.03593 0.04617 0.05627 Eigenvalues --- 0.05926 0.06107 0.07001 0.18082 0.23003 Eigenvalues --- 0.23597 0.26263 0.26627 0.27322 0.28479 Eigenvalues --- 0.29195 0.31541 0.31718 0.31992 0.33787 Eigenvalues --- 0.39040 0.39097 Eigenvectors required to have negative eigenvalues: R4 R21 R23 R6 R26 1 -0.31491 0.30297 0.19266 -0.18701 0.17520 R16 R15 R25 R7 R22 1 -0.17212 -0.16999 0.16466 -0.15317 0.13919 RFO step: Lambda0=2.946879407D-10 Lambda=-6.88447312D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072000 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62521 0.00003 0.00000 0.00044 0.00044 2.62565 R2 2.03331 0.00001 0.00000 0.00001 0.00001 2.03332 R3 2.03004 0.00000 0.00000 -0.00007 -0.00007 2.02997 R4 3.81794 0.00000 0.00000 -0.00054 -0.00054 3.81740 R5 5.05831 0.00000 0.00000 -0.00002 -0.00002 5.05829 R6 4.64276 0.00000 0.00000 0.00023 0.00023 4.64299 R7 4.52153 -0.00002 0.00000 -0.00230 -0.00230 4.51923 R8 2.03305 0.00001 0.00000 0.00000 0.00000 2.03305 R9 2.62526 0.00000 0.00000 0.00025 0.00025 2.62551 R10 5.05801 0.00002 0.00000 0.00139 0.00139 5.05940 R11 5.44016 0.00002 0.00000 0.00047 0.00047 5.44063 R12 5.24812 0.00001 0.00000 0.00159 0.00159 5.24971 R13 5.05784 0.00001 0.00000 0.00045 0.00045 5.05829 R14 5.24805 0.00000 0.00000 -0.00249 -0.00249 5.24557 R15 4.64347 0.00000 0.00000 -0.00064 -0.00064 4.64283 R16 4.52036 0.00000 0.00000 -0.00069 -0.00069 4.51968 R17 5.24742 0.00000 0.00000 0.00117 0.00117 5.24859 R18 2.03003 0.00001 0.00000 0.00003 0.00003 2.03006 R19 2.03326 0.00001 0.00000 0.00013 0.00013 2.03340 R20 5.05827 0.00000 0.00000 -0.00126 -0.00126 5.05700 R21 3.81794 0.00000 0.00000 -0.00018 -0.00018 3.81776 R22 4.52184 -0.00002 0.00000 -0.00250 -0.00250 4.51934 R23 4.64214 0.00001 0.00000 0.00178 0.00178 4.64392 R24 5.24778 -0.00001 0.00000 -0.00341 -0.00341 5.24437 R25 4.52099 -0.00001 0.00000 -0.00118 -0.00117 4.51982 R26 4.64245 0.00001 0.00000 0.00138 0.00138 4.64383 R27 2.62533 0.00001 0.00000 0.00011 0.00011 2.62544 R28 2.03333 0.00000 0.00000 0.00004 0.00004 2.03338 R29 2.03007 0.00000 0.00000 -0.00025 -0.00025 2.02982 R30 2.03306 0.00001 0.00000 0.00003 0.00003 2.03308 R31 2.62528 0.00001 0.00000 0.00005 0.00005 2.62533 R32 2.03010 0.00000 0.00000 -0.00026 -0.00026 2.02983 R33 2.03336 -0.00002 0.00000 0.00001 0.00001 2.03337 A1 2.07710 0.00000 0.00000 -0.00034 -0.00034 2.07676 A2 2.07482 0.00000 0.00000 -0.00011 -0.00011 2.07472 A3 2.22228 0.00000 0.00000 0.00072 0.00072 2.22300 A4 1.98643 0.00001 0.00000 0.00009 0.00009 1.98652 A5 2.28780 0.00000 0.00000 -0.00013 -0.00013 2.28767 A6 1.51998 0.00000 0.00000 0.00065 0.00065 1.52063 A7 1.49323 -0.00001 0.00000 -0.00106 -0.00106 1.49217 A8 1.43543 0.00000 0.00000 -0.00075 -0.00075 1.43468 A9 2.14067 0.00001 0.00000 -0.00001 -0.00001 2.14066 A10 0.85173 0.00000 0.00000 -0.00013 -0.00013 0.85160 A11 0.85916 0.00001 0.00000 0.00038 0.00038 0.85954 A12 0.76080 0.00000 0.00000 0.00009 0.00009 0.76089 A13 2.06273 0.00001 0.00000 0.00031 0.00031 2.06304 A14 2.10337 -0.00001 0.00000 -0.00054 -0.00054 2.10283 A15 1.67958 -0.00001 0.00000 -0.00022 -0.00022 1.67936 A16 1.86632 0.00000 0.00000 -0.00002 -0.00002 1.86630 A17 2.06276 0.00000 0.00000 0.00016 0.00016 2.06292 A18 1.90965 0.00000 0.00000 0.00110 0.00110 1.91076 A19 2.13771 0.00000 0.00000 0.00056 0.00056 2.13827 A20 1.51526 0.00000 0.00000 0.00124 0.00124 1.51649 A21 1.90959 0.00000 0.00000 0.00002 0.00002 1.90960 A22 1.51518 0.00000 0.00000 -0.00007 -0.00007 1.51511 A23 1.67957 -0.00001 0.00000 -0.00070 -0.00070 1.67887 A24 1.86637 0.00000 0.00000 -0.00002 -0.00002 1.86636 A25 0.93493 0.00000 0.00000 -0.00003 -0.00003 0.93490 A26 1.03746 0.00001 0.00000 0.00056 0.00056 1.03802 A27 0.77033 0.00000 0.00000 0.00004 0.00004 0.77037 A28 0.77033 0.00001 0.00000 0.00036 0.00036 0.77069 A29 1.03746 0.00001 0.00000 0.00029 0.00029 1.03775 A30 0.95616 0.00001 0.00000 0.00100 0.00100 0.95715 A31 2.07473 0.00001 0.00000 0.00031 0.00031 2.07504 A32 2.07732 -0.00001 0.00000 -0.00064 -0.00065 2.07667 A33 2.22228 0.00000 0.00000 -0.00004 -0.00004 2.22224 A34 1.98650 0.00000 0.00000 0.00006 0.00006 1.98656 A35 2.14102 0.00000 0.00000 -0.00029 -0.00029 2.14073 A36 1.43581 0.00000 0.00000 -0.00013 -0.00013 1.43567 A37 2.28719 0.00001 0.00000 0.00115 0.00115 2.28834 A38 1.49275 0.00000 0.00000 0.00081 0.00081 1.49357 A39 1.51928 0.00001 0.00000 0.00074 0.00074 1.52002 A40 0.85914 0.00001 0.00000 0.00060 0.00060 0.85974 A41 0.85182 0.00000 0.00000 -0.00012 -0.00012 0.85169 A42 0.76085 0.00000 0.00000 -0.00006 -0.00006 0.76079 A43 0.85169 0.00000 0.00000 -0.00011 -0.00011 0.85158 A44 0.85936 0.00000 0.00000 -0.00007 -0.00007 0.85929 A45 2.28738 0.00001 0.00000 0.00021 0.00021 2.28759 A46 0.76076 0.00000 0.00000 0.00013 0.00013 0.76089 A47 2.22228 0.00000 0.00000 0.00024 0.00024 2.22252 A48 1.51963 0.00000 0.00000 0.00106 0.00106 1.52070 A49 1.43624 -0.00001 0.00000 -0.00177 -0.00177 1.43447 A50 1.49262 0.00000 0.00000 -0.00035 -0.00035 1.49227 A51 2.14150 -0.00001 0.00000 -0.00108 -0.00108 2.14043 A52 2.07710 0.00000 0.00000 -0.00057 -0.00057 2.07653 A53 2.07441 0.00002 0.00000 0.00090 0.00090 2.07530 A54 1.98666 -0.00001 0.00000 -0.00012 -0.00012 1.98653 A55 0.93493 0.00000 0.00000 0.00011 0.00011 0.93503 A56 1.03765 0.00000 0.00000 0.00034 0.00034 1.03799 A57 1.90935 0.00000 0.00000 0.00108 0.00108 1.91043 A58 1.67937 0.00000 0.00000 0.00006 0.00006 1.67944 A59 0.77045 0.00000 0.00000 -0.00008 -0.00008 0.77037 A60 0.77041 0.00000 0.00000 0.00031 0.00031 0.77072 A61 2.13728 0.00000 0.00000 0.00066 0.00066 2.13794 A62 1.03770 0.00000 0.00000 -0.00001 -0.00001 1.03770 A63 0.95662 0.00000 0.00000 0.00018 0.00018 0.95680 A64 1.51491 0.00000 0.00000 0.00115 0.00115 1.51606 A65 1.86646 0.00000 0.00000 0.00028 0.00028 1.86674 A66 1.67945 0.00000 0.00000 0.00041 0.00041 1.67986 A67 1.90925 0.00000 0.00000 0.00006 0.00006 1.90931 A68 1.86641 0.00000 0.00000 0.00024 0.00024 1.86665 A69 1.51484 0.00000 0.00000 -0.00015 -0.00015 1.51469 A70 2.06282 0.00000 0.00000 -0.00002 -0.00002 2.06279 A71 2.10302 0.00000 0.00000 0.00043 0.00043 2.10345 A72 2.06283 0.00000 0.00000 -0.00011 -0.00011 2.06272 A73 0.85932 0.00000 0.00000 0.00017 0.00017 0.85949 A74 0.85184 0.00000 0.00000 -0.00025 -0.00025 0.85160 A75 2.28704 0.00001 0.00000 0.00118 0.00118 2.28822 A76 0.76081 0.00000 0.00000 0.00001 0.00001 0.76083 A77 2.14160 -0.00001 0.00000 -0.00108 -0.00108 2.14052 A78 1.49240 0.00001 0.00000 0.00128 0.00128 1.49367 A79 2.22242 0.00000 0.00000 -0.00076 -0.00076 2.22166 A80 1.43638 -0.00002 0.00000 -0.00095 -0.00095 1.43543 A81 1.51911 0.00001 0.00000 0.00095 0.00095 1.52007 A82 2.07441 0.00002 0.00000 0.00113 0.00113 2.07554 A83 2.07722 -0.00001 0.00000 -0.00055 -0.00055 2.07667 A84 1.98666 -0.00001 0.00000 -0.00017 -0.00017 1.98649 D1 -0.31558 0.00000 0.00000 0.00071 0.00071 -0.31487 D2 -3.10287 0.00001 0.00000 0.00088 0.00088 -3.10198 D3 -2.33955 0.00000 0.00000 0.00072 0.00072 -2.33884 D4 -1.98374 0.00000 0.00000 0.00069 0.00069 -1.98305 D5 -2.87106 0.00000 0.00000 0.00133 0.00133 -2.86973 D6 0.62484 0.00001 0.00000 0.00150 0.00150 0.62634 D7 1.38815 0.00000 0.00000 0.00133 0.00133 1.38948 D8 1.74396 0.00000 0.00000 0.00131 0.00131 1.74527 D9 1.61258 -0.00001 0.00000 0.00199 0.00199 1.61457 D10 -1.17471 0.00000 0.00000 0.00216 0.00216 -1.17255 D11 -0.41140 -0.00001 0.00000 0.00199 0.00200 -0.40940 D12 -0.05559 -0.00001 0.00000 0.00197 0.00197 -0.05362 D13 2.54983 0.00000 0.00000 -0.00046 -0.00046 2.54938 D14 3.00870 0.00000 0.00000 -0.00032 -0.00032 3.00838 D15 -1.98399 0.00000 0.00000 -0.00110 -0.00110 -1.98508 D16 2.15535 0.00000 0.00000 -0.00139 -0.00139 2.15396 D17 3.09944 -0.00001 0.00000 0.00174 0.00174 3.10118 D18 -2.72488 0.00000 0.00000 0.00188 0.00188 -2.72300 D19 -1.43438 0.00000 0.00000 0.00109 0.00109 -1.43328 D20 2.70496 -0.00001 0.00000 0.00080 0.00080 2.70576 D21 2.07102 0.00000 0.00000 0.00174 0.00174 2.07276 D22 2.52988 0.00000 0.00000 0.00188 0.00188 2.53176 D23 -2.46280 0.00000 0.00000 0.00110 0.00110 -2.46171 D24 1.67654 0.00000 0.00000 0.00080 0.00080 1.67734 D25 -0.62510 0.00000 0.00000 0.00057 0.00057 -0.62454 D26 3.10223 0.00000 0.00000 0.00106 0.00106 3.10328 D27 1.17492 0.00000 0.00000 0.00062 0.00062 1.17554 D28 2.87080 0.00000 0.00000 0.00070 0.00070 2.87151 D29 0.31495 0.00001 0.00000 0.00119 0.00119 0.31614 D30 -1.61236 0.00001 0.00000 0.00076 0.00076 -1.61161 D31 -1.38832 0.00000 0.00000 0.00163 0.00163 -1.38669 D32 2.33901 0.00001 0.00000 0.00212 0.00212 2.34113 D33 0.41169 0.00001 0.00000 0.00169 0.00169 0.41338 D34 -1.74408 0.00001 0.00000 0.00223 0.00223 -1.74186 D35 1.98325 0.00001 0.00000 0.00272 0.00272 1.98596 D36 0.05593 0.00001 0.00000 0.00228 0.00228 0.05821 D37 -1.43416 0.00000 0.00000 0.00070 0.00070 -1.43345 D38 -2.46244 0.00000 0.00000 0.00044 0.00044 -2.46201 D39 -1.98376 0.00000 0.00000 -0.00189 -0.00189 -1.98566 D40 2.70506 0.00000 0.00000 0.00047 0.00047 2.70553 D41 1.67677 0.00000 0.00000 0.00020 0.00020 1.67697 D42 2.15545 0.00000 0.00000 -0.00213 -0.00213 2.15332 D43 3.09945 0.00000 0.00000 0.00145 0.00145 3.10090 D44 2.07117 0.00000 0.00000 0.00118 0.00118 2.07235 D45 2.54985 0.00000 0.00000 -0.00115 -0.00115 2.54870 D46 -2.72476 -0.00001 0.00000 0.00128 0.00127 -2.72349 D47 2.53014 -0.00001 0.00000 0.00101 0.00101 2.53114 D48 3.00882 0.00000 0.00000 -0.00132 -0.00132 3.00750 D49 -2.41954 0.00000 0.00000 -0.00018 -0.00018 -2.41972 D50 2.41960 0.00000 0.00000 -0.00027 -0.00027 2.41932 D51 3.14149 0.00000 0.00000 -0.00149 -0.00149 3.14001 D52 -1.69773 0.00001 0.00000 0.00182 0.00182 -1.69591 D53 3.14142 0.00001 0.00000 0.00173 0.00173 -3.14004 D54 -2.41987 0.00001 0.00000 0.00051 0.00051 -2.41936 D55 -3.14116 -0.00001 0.00000 0.00049 0.00049 -3.14067 D56 1.69798 -0.00001 0.00000 0.00040 0.00040 1.69838 D57 2.41988 -0.00001 0.00000 -0.00081 -0.00081 2.41906 D58 0.90263 0.00001 0.00000 0.00161 0.00161 0.90424 D59 -1.67681 0.00001 0.00000 0.00050 0.00050 -1.67631 D60 -2.70512 0.00000 0.00000 0.00045 0.00045 -2.70467 D61 -2.15573 0.00000 0.00000 -0.00076 -0.00076 -2.15648 D62 2.46245 0.00000 0.00000 0.00025 0.00025 2.46270 D63 1.43415 0.00000 0.00000 0.00020 0.00020 1.43435 D64 1.98353 0.00000 0.00000 -0.00100 -0.00100 1.98253 D65 -2.07103 0.00001 0.00000 0.00162 0.00162 -2.06940 D66 -3.09933 0.00000 0.00000 0.00157 0.00157 -3.09776 D67 -2.54995 0.00000 0.00000 0.00037 0.00037 -2.54958 D68 -2.52998 0.00001 0.00000 0.00198 0.00198 -2.52800 D69 2.72490 0.00000 0.00000 0.00193 0.00193 2.72683 D70 -3.00890 0.00001 0.00000 0.00072 0.00072 -3.00817 D71 2.02927 0.00001 0.00000 -0.00128 -0.00128 2.02799 D72 -2.54986 0.00000 0.00000 -0.00016 -0.00016 -2.55003 D73 -3.00873 0.00000 0.00000 -0.00008 -0.00008 -3.00881 D74 -2.15557 0.00001 0.00000 -0.00132 -0.00132 -2.15689 D75 1.98378 0.00000 0.00000 -0.00151 -0.00151 1.98226 D76 -2.07079 -0.00001 0.00000 0.00096 0.00096 -2.06983 D77 -2.52966 -0.00001 0.00000 0.00104 0.00104 -2.52862 D78 -1.67650 0.00000 0.00000 -0.00019 -0.00019 -1.67669 D79 2.46285 -0.00001 0.00000 -0.00039 -0.00039 2.46246 D80 -3.09925 0.00000 0.00000 0.00129 0.00129 -3.09796 D81 2.72506 0.00000 0.00000 0.00137 0.00137 2.72644 D82 -2.70496 0.00001 0.00000 0.00014 0.00014 -2.70482 D83 1.43439 0.00000 0.00000 -0.00006 -0.00006 1.43433 D84 2.02953 0.00000 0.00000 0.00071 0.00071 2.03025 D85 0.90266 0.00000 0.00000 -0.00048 -0.00048 0.90218 D86 -0.41159 -0.00001 0.00000 0.00202 0.00202 -0.40957 D87 -0.05591 -0.00001 0.00000 0.00240 0.00240 -0.05351 D88 1.61194 0.00000 0.00000 0.00235 0.00235 1.61428 D89 -1.17478 -0.00001 0.00000 0.00146 0.00146 -1.17332 D90 -2.33921 -0.00001 0.00000 0.00076 0.00076 -2.33845 D91 -1.98354 -0.00001 0.00000 0.00114 0.00114 -1.98240 D92 -0.31569 0.00000 0.00000 0.00109 0.00109 -0.31460 D93 -3.10241 -0.00001 0.00000 0.00020 0.00020 -3.10220 D94 1.38876 -0.00001 0.00000 0.00042 0.00042 1.38918 D95 1.74444 -0.00001 0.00000 0.00080 0.00080 1.74524 D96 -2.87090 -0.00001 0.00000 0.00075 0.00075 -2.87015 D97 0.62557 -0.00001 0.00000 -0.00014 -0.00014 0.62544 D98 0.41191 0.00000 0.00000 0.00151 0.00150 0.41341 D99 -1.38876 0.00001 0.00000 0.00243 0.00243 -1.38633 D100 2.33899 0.00001 0.00000 0.00173 0.00173 2.34073 D101 0.05627 0.00000 0.00000 0.00170 0.00170 0.05797 D102 -1.74439 0.00001 0.00000 0.00262 0.00262 -1.74177 D103 1.98336 0.00001 0.00000 0.00193 0.00193 1.98529 D104 1.17503 0.00000 0.00000 0.00111 0.00111 1.17614 D105 -0.62564 0.00001 0.00000 0.00204 0.00204 -0.62360 D106 3.10212 0.00001 0.00000 0.00134 0.00134 3.10346 D107 -1.61169 0.00000 0.00000 0.00021 0.00021 -1.61148 D108 2.87083 0.00001 0.00000 0.00113 0.00113 2.87197 D109 0.31540 0.00001 0.00000 0.00044 0.00044 0.31584 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003830 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-3.440736D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871887 0.283275 0.122330 2 6 0 -2.130941 0.812356 0.378029 3 1 0 -0.012828 0.732437 0.589259 4 1 0 -0.670918 -0.131751 -0.847876 5 1 0 -2.251145 1.445082 1.239802 6 6 0 -3.265716 0.228080 -0.170818 7 1 0 -3.207559 -0.191849 -1.157892 8 1 0 -4.231439 0.635982 0.071730 9 6 0 -0.951993 -1.477512 1.109213 10 6 0 -2.087883 -2.060534 0.561436 11 1 0 0.013103 -1.885391 0.864191 12 1 0 -1.008036 -1.059022 2.096882 13 1 0 -1.969087 -2.693016 -0.300732 14 6 0 -3.346424 -1.531425 0.818691 15 1 0 -3.546381 -1.114577 1.788246 16 1 0 -4.206126 -1.980997 0.353289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389434 0.000000 3 H 1.075989 2.130119 0.000000 4 H 1.074214 2.127404 1.801462 0.000000 5 H 2.121531 1.075846 2.437444 3.056456 0.000000 6 C 2.412344 1.389362 3.378369 2.705710 2.121390 7 H 2.705564 2.127578 3.756748 2.556222 3.056666 8 H 3.378395 2.130028 4.251332 3.756648 2.437334 9 C 2.020081 2.677319 2.456880 2.391709 3.201001 10 C 2.676733 2.879060 3.479557 2.777436 3.574378 11 H 2.456965 3.480102 2.632353 2.544467 4.044744 12 H 2.391476 2.778025 2.544149 3.105653 2.924114 13 H 3.200178 3.574149 4.043855 2.923129 4.424551 14 C 3.146647 2.676731 4.036158 3.448894 3.199463 15 H 3.447055 2.775834 4.163536 4.022857 2.920665 16 H 4.037007 3.479917 5.000216 4.166558 4.043003 6 7 8 9 10 6 C 0.000000 7 H 1.074262 0.000000 8 H 1.076027 1.801556 0.000000 9 C 3.146559 3.446777 4.037077 0.000000 10 C 2.676050 2.775202 3.479345 1.389323 0.000000 11 H 4.035921 4.162880 5.000145 1.076016 2.129900 12 H 3.449089 4.022865 4.167086 1.074135 2.127602 13 H 3.198582 2.919653 4.042176 2.121290 1.075862 14 C 2.020272 2.391784 2.457408 2.412593 1.389267 15 H 2.391533 3.105794 2.545621 2.706225 2.127701 16 H 2.457454 2.545949 2.632203 3.378505 2.129931 11 12 13 14 15 11 H 0.000000 12 H 1.801426 0.000000 13 H 2.436879 3.056486 0.000000 14 C 3.378429 2.706473 2.121193 0.000000 15 H 3.757387 2.557643 3.056657 1.074142 0.000000 16 H 4.251123 3.757384 2.437018 1.076012 1.801401 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 0.977291 1.206017 0.256093 2 6 0 1.412751 -0.000711 -0.277488 3 1 0 1.301323 2.125082 -0.200058 4 1 0 0.823521 1.278763 1.316753 5 1 0 1.805323 -0.001575 -1.279152 6 6 0 0.976254 -1.206326 0.257570 7 1 0 0.820708 -1.277457 1.318129 8 1 0 1.300516 -2.126248 -0.196778 9 6 0 -0.976761 1.206689 -0.256163 10 6 0 -1.412327 0.000126 0.277415 11 1 0 -1.300380 2.125690 0.200477 12 1 0 -0.822738 1.279958 -1.316669 13 1 0 -1.804575 -0.000450 1.279224 14 6 0 -0.977229 -1.205903 -0.257604 15 1 0 -0.821523 -1.277685 -1.317973 16 1 0 -1.302050 -2.125431 0.197106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904649 4.0341151 2.4716542 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 231.7596758119 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) = -231.619321964 A.U. after 10 cycles Convg = 0.2888D-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 -0.000052762 0.000055028 0.000022554 2 6 0.000022203 -0.000177435 -0.000103494 3 1 0.000023188 0.000001730 -0.000018839 4 1 -0.000001826 0.000000458 -0.000019556 5 1 0.000001060 -0.000014963 0.000000673 6 6 0.000009423 0.000145905 0.000006799 7 1 0.000013915 0.000059704 0.000009151 8 1 -0.000007726 -0.000053492 -0.000007363 9 6 0.000015264 0.000024465 -0.000125891 10 6 -0.000031990 -0.000005341 0.000144337 11 1 0.000006562 0.000020714 0.000030277 12 1 -0.000049250 -0.000015515 0.000077640 13 1 -0.000003432 0.000009707 0.000010808 14 6 0.000026320 -0.000044057 -0.000108964 15 1 0.000040714 -0.000055710 0.000092259 16 1 -0.000011664 0.000048803 -0.000010391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177435 RMS 0.000057379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042825 RMS 0.000012126 Search for a saddle point. Step number 11 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 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02269 -0.00097 0.00516 0.00710 0.00775 Eigenvalues --- 0.00808 0.00882 0.00916 0.01070 0.01129 Eigenvalues --- 0.01172 0.01197 0.01203 0.01340 0.01433 Eigenvalues --- 0.01577 0.01672 0.01905 0.01998 0.02513 Eigenvalues --- 0.03113 0.03469 0.03605 0.04618 0.05642 Eigenvalues --- 0.05928 0.06108 0.07169 0.18081 0.23009 Eigenvalues --- 0.23607 0.26267 0.26628 0.27319 0.28480 Eigenvalues --- 0.29205 0.31541 0.31715 0.31993 0.33801 Eigenvalues --- 0.39043 0.39098 Eigenvectors required to have negative eigenvalues: R4 R21 R23 R6 R26 1 -0.31579 0.30178 0.19493 -0.18715 0.17734 R16 R15 R25 R7 R22 1 -0.17432 -0.17103 0.16237 -0.15734 0.13540 RFO step: Lambda0=2.226255646D-08 Lambda=-9.69452060D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03316475 RMS(Int)= 0.00151250 Iteration 2 RMS(Cart)= 0.00077145 RMS(Int)= 0.00083505 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00083505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62565 -0.00004 0.00000 0.00688 0.00896 2.63461 R2 2.03332 0.00001 0.00000 -0.00147 -0.00078 2.03254 R3 2.02997 0.00000 0.00000 0.00081 0.00118 2.03115 R4 3.81740 0.00000 0.00000 -0.00424 -0.00469 3.81271 R5 5.05829 0.00000 0.00000 -0.04632 -0.04816 5.01013 R6 4.64299 0.00000 0.00000 0.00139 0.00195 4.64494 R7 4.51923 0.00003 0.00000 -0.01178 -0.01098 4.50825 R8 2.03305 -0.00001 0.00000 -0.00028 -0.00028 2.03277 R9 2.62551 -0.00004 0.00000 0.00932 0.01070 2.63621 R10 5.05940 -0.00003 0.00000 -0.02316 -0.02518 5.03422 R11 5.44063 -0.00003 0.00000 0.01353 0.01334 5.45397 R12 5.24971 -0.00001 0.00000 -0.11733 -0.11847 5.13124 R13 5.05829 -0.00002 0.00000 0.05898 0.05822 5.11651 R14 5.24557 0.00000 0.00000 0.07765 0.07768 5.32325 R15 4.64283 0.00001 0.00000 -0.00268 -0.00207 4.64076 R16 4.51968 0.00000 0.00000 0.00043 0.00115 4.52083 R17 5.24859 0.00000 0.00000 -0.13067 -0.13168 5.11691 R18 2.03006 -0.00003 0.00000 0.00239 0.00275 2.03281 R19 2.03340 -0.00002 0.00000 0.00052 0.00071 2.03410 R20 5.05700 0.00001 0.00000 0.02705 0.02625 5.08325 R21 3.81776 0.00002 0.00000 0.01370 0.01357 3.83133 R22 4.51934 0.00004 0.00000 -0.04331 -0.04314 4.47621 R23 4.64392 0.00000 0.00000 0.02391 0.02436 4.66828 R24 5.24437 0.00001 0.00000 0.06308 0.06285 5.30722 R25 4.51982 0.00001 0.00000 -0.02175 -0.02163 4.49818 R26 4.64383 0.00000 0.00000 0.01111 0.01163 4.65546 R27 2.62544 0.00000 0.00000 -0.00058 0.00127 2.62670 R28 2.03338 -0.00001 0.00000 -0.00147 -0.00082 2.03256 R29 2.02982 0.00002 0.00000 -0.00363 -0.00321 2.02661 R30 2.03308 -0.00001 0.00000 0.00050 0.00050 2.03358 R31 2.62533 -0.00003 0.00000 0.00141 0.00280 2.62813 R32 2.02983 0.00001 0.00000 -0.00571 -0.00532 2.02452 R33 2.03337 -0.00001 0.00000 -0.00068 -0.00034 2.03303 A1 2.07676 0.00001 0.00000 0.00555 0.00524 2.08201 A2 2.07472 -0.00001 0.00000 -0.00096 -0.00011 2.07461 A3 2.22300 0.00000 0.00000 -0.01129 -0.01513 2.20787 A4 1.98652 -0.00001 0.00000 0.00069 0.00047 1.98698 A5 2.28767 0.00000 0.00000 0.01157 0.00980 2.29746 A6 1.52063 0.00000 0.00000 -0.03392 -0.03222 1.48841 A7 1.49217 0.00001 0.00000 0.03568 0.03675 1.52892 A8 1.43468 0.00000 0.00000 0.03810 0.03921 1.47389 A9 2.14066 0.00000 0.00000 0.00977 0.00784 2.14850 A10 0.85160 0.00000 0.00000 0.00735 0.00791 0.85951 A11 0.85954 0.00000 0.00000 0.00687 0.00764 0.86719 A12 0.76089 0.00000 0.00000 -0.00072 -0.00068 0.76021 A13 2.06304 -0.00001 0.00000 0.00616 0.00669 2.06974 A14 2.10283 0.00002 0.00000 -0.01954 -0.02058 2.08225 A15 1.67936 0.00001 0.00000 -0.02456 -0.02580 1.65357 A16 1.86630 0.00000 0.00000 0.00150 -0.00085 1.86545 A17 2.06292 -0.00001 0.00000 0.01117 0.01139 2.07431 A18 1.91076 -0.00001 0.00000 -0.02821 -0.02836 1.88240 A19 2.13827 -0.00001 0.00000 0.00155 0.00111 2.13938 A20 1.51649 -0.00001 0.00000 -0.03379 -0.03336 1.48314 A21 1.90960 0.00000 0.00000 0.02951 0.02922 1.93883 A22 1.51511 -0.00001 0.00000 0.03493 0.03549 1.55060 A23 1.67887 0.00002 0.00000 0.00482 0.00411 1.68298 A24 1.86636 0.00001 0.00000 -0.00751 -0.00867 1.85769 A25 0.93490 0.00000 0.00000 -0.00375 -0.00332 0.93158 A26 1.03802 -0.00001 0.00000 0.00022 0.00050 1.03852 A27 0.77037 0.00000 0.00000 0.00715 0.00746 0.77783 A28 0.77069 -0.00001 0.00000 -0.00232 -0.00199 0.76870 A29 1.03775 0.00000 0.00000 0.00194 0.00229 1.04004 A30 0.95715 -0.00002 0.00000 0.00634 0.00665 0.96380 A31 2.07504 -0.00002 0.00000 0.01196 0.01221 2.08724 A32 2.07667 0.00002 0.00000 -0.01390 -0.01396 2.06271 A33 2.22224 -0.00001 0.00000 0.01648 0.01443 2.23667 A34 1.98656 0.00000 0.00000 0.00183 0.00188 1.98844 A35 2.14073 0.00001 0.00000 -0.02205 -0.02416 2.11657 A36 1.43567 0.00001 0.00000 -0.04694 -0.04600 1.38967 A37 2.28834 -0.00001 0.00000 -0.00645 -0.00738 2.28097 A38 1.49357 0.00001 0.00000 -0.03588 -0.03504 1.45853 A39 1.52002 -0.00001 0.00000 0.02920 0.03003 1.55005 A40 0.85974 -0.00002 0.00000 0.00443 0.00487 0.86461 A41 0.85169 0.00000 0.00000 -0.00699 -0.00659 0.84510 A42 0.76079 0.00000 0.00000 -0.00082 -0.00090 0.75988 A43 0.85158 0.00000 0.00000 0.00542 0.00608 0.85766 A44 0.85929 0.00000 0.00000 0.00412 0.00504 0.86433 A45 2.28759 0.00000 0.00000 0.01195 0.01017 2.29776 A46 0.76089 0.00000 0.00000 0.00027 0.00030 0.76120 A47 2.22252 0.00000 0.00000 -0.02007 -0.02352 2.19899 A48 1.52070 0.00000 0.00000 -0.03196 -0.03030 1.49039 A49 1.43447 0.00001 0.00000 0.03104 0.03219 1.46666 A50 1.49227 0.00000 0.00000 0.03968 0.04077 1.53304 A51 2.14043 0.00001 0.00000 0.00346 0.00154 2.14196 A52 2.07653 0.00001 0.00000 0.00984 0.00958 2.08611 A53 2.07530 -0.00002 0.00000 0.00452 0.00498 2.08028 A54 1.98653 0.00000 0.00000 -0.00200 -0.00222 1.98432 A55 0.93503 -0.00001 0.00000 -0.00060 -0.00015 0.93488 A56 1.03799 -0.00002 0.00000 -0.00086 -0.00054 1.03745 A57 1.91043 0.00000 0.00000 -0.02886 -0.02903 1.88140 A58 1.67944 0.00000 0.00000 0.01937 0.01854 1.69798 A59 0.77037 0.00000 0.00000 0.00885 0.00924 0.77961 A60 0.77072 -0.00002 0.00000 -0.00050 -0.00017 0.77056 A61 2.13794 -0.00001 0.00000 0.00326 0.00283 2.14077 A62 1.03770 -0.00001 0.00000 0.00185 0.00222 1.03992 A63 0.95680 -0.00001 0.00000 -0.00067 -0.00037 0.95643 A64 1.51606 0.00000 0.00000 -0.03635 -0.03584 1.48023 A65 1.86674 0.00000 0.00000 0.00307 0.00138 1.86812 A66 1.67986 0.00000 0.00000 -0.01312 -0.01435 1.66551 A67 1.90931 0.00000 0.00000 0.02919 0.02899 1.93830 A68 1.86665 -0.00002 0.00000 0.00822 0.00647 1.87312 A69 1.51469 0.00000 0.00000 0.03176 0.03214 1.54683 A70 2.06279 -0.00001 0.00000 0.00021 0.00089 2.06369 A71 2.10345 0.00001 0.00000 -0.00117 -0.00237 2.10108 A72 2.06272 -0.00001 0.00000 0.00473 0.00490 2.06762 A73 0.85949 -0.00002 0.00000 -0.00003 0.00033 0.85982 A74 0.85160 0.00000 0.00000 -0.00917 -0.00883 0.84276 A75 2.28822 -0.00001 0.00000 -0.00179 -0.00270 2.28552 A76 0.76083 -0.00001 0.00000 0.00174 0.00177 0.76260 A77 2.14052 0.00001 0.00000 -0.03303 -0.03491 2.10561 A78 1.49367 0.00001 0.00000 -0.02560 -0.02478 1.46889 A79 2.22166 0.00000 0.00000 0.00503 0.00272 2.22439 A80 1.43543 0.00002 0.00000 -0.05968 -0.05885 1.37658 A81 1.52007 -0.00001 0.00000 0.03560 0.03645 1.55652 A82 2.07554 -0.00004 0.00000 0.02029 0.02080 2.09634 A83 2.07667 0.00002 0.00000 -0.00875 -0.00890 2.06777 A84 1.98649 0.00001 0.00000 -0.00287 -0.00302 1.98346 D1 -0.31487 -0.00001 0.00000 -0.03857 -0.03824 -0.35310 D2 -3.10198 -0.00001 0.00000 -0.03405 -0.03294 -3.13493 D3 -2.33884 0.00000 0.00000 -0.06031 -0.05894 -2.39778 D4 -1.98305 0.00001 0.00000 -0.08319 -0.08266 -2.06572 D5 -2.86973 0.00000 0.00000 -0.04845 -0.04876 -2.91849 D6 0.62634 -0.00001 0.00000 -0.04392 -0.04346 0.58288 D7 1.38948 0.00000 0.00000 -0.07018 -0.06946 1.32002 D8 1.74527 0.00001 0.00000 -0.09307 -0.09318 1.65208 D9 1.61457 0.00000 0.00000 -0.09486 -0.09458 1.52000 D10 -1.17255 -0.00001 0.00000 -0.09034 -0.08928 -1.26183 D11 -0.40940 0.00000 0.00000 -0.11659 -0.11528 -0.52468 D12 -0.05362 0.00001 0.00000 -0.13948 -0.13900 -0.19262 D13 2.54938 0.00001 0.00000 0.03947 0.04000 2.58938 D14 3.00838 0.00001 0.00000 0.03519 0.03572 3.04411 D15 -1.98508 0.00000 0.00000 0.09602 0.09627 -1.88881 D16 2.15396 0.00001 0.00000 0.09154 0.09238 2.24634 D17 3.10118 0.00000 0.00000 -0.08752 -0.08769 3.01350 D18 -2.72300 0.00000 0.00000 -0.09181 -0.09196 -2.81496 D19 -1.43328 0.00000 0.00000 -0.03097 -0.03141 -1.46470 D20 2.70576 0.00001 0.00000 -0.03545 -0.03531 2.67045 D21 2.07276 -0.00001 0.00000 -0.07954 -0.07919 1.99357 D22 2.53176 -0.00001 0.00000 -0.08382 -0.08347 2.44830 D23 -2.46171 -0.00001 0.00000 -0.02299 -0.02292 -2.48463 D24 1.67734 0.00000 0.00000 -0.02746 -0.02681 1.65052 D25 -0.62454 0.00000 0.00000 -0.02373 -0.02420 -0.64873 D26 3.10328 0.00000 0.00000 -0.02414 -0.02500 3.07828 D27 1.17554 0.00000 0.00000 -0.06915 -0.06978 1.10575 D28 2.87151 0.00000 0.00000 -0.01821 -0.01793 2.85357 D29 0.31614 -0.00001 0.00000 -0.01863 -0.01874 0.29740 D30 -1.61161 -0.00001 0.00000 -0.06363 -0.06352 -1.67512 D31 -1.38669 -0.00001 0.00000 -0.04459 -0.04495 -1.43165 D32 2.34113 -0.00001 0.00000 -0.04501 -0.04576 2.29537 D33 0.41338 -0.00001 0.00000 -0.09001 -0.09054 0.32284 D34 -1.74186 -0.00002 0.00000 -0.05868 -0.05861 -1.80047 D35 1.98596 -0.00002 0.00000 -0.05910 -0.05941 1.92655 D36 0.05821 -0.00002 0.00000 -0.10410 -0.10420 -0.04598 D37 -1.43345 0.00000 0.00000 -0.03584 -0.03639 -1.46984 D38 -2.46201 0.00000 0.00000 -0.03155 -0.03141 -2.49342 D39 -1.98566 0.00001 0.00000 0.09160 0.09195 -1.89370 D40 2.70553 0.00001 0.00000 -0.04062 -0.04105 2.66448 D41 1.67697 0.00001 0.00000 -0.03634 -0.03608 1.64089 D42 2.15332 0.00001 0.00000 0.08681 0.08729 2.24061 D43 3.10090 0.00000 0.00000 -0.09164 -0.09202 3.00888 D44 2.07235 0.00000 0.00000 -0.08735 -0.08705 1.98530 D45 2.54870 0.00001 0.00000 0.03580 0.03632 2.58502 D46 -2.72349 0.00001 0.00000 -0.10084 -0.10114 -2.82463 D47 2.53114 0.00001 0.00000 -0.09656 -0.09617 2.43497 D48 3.00750 0.00002 0.00000 0.02660 0.02720 3.03469 D49 -2.41972 0.00000 0.00000 -0.00026 -0.00035 -2.42008 D50 2.41932 0.00001 0.00000 0.00844 0.00849 2.42781 D51 3.14001 0.00000 0.00000 0.08169 0.08163 -3.06155 D52 -1.69591 -0.00001 0.00000 -0.07532 -0.07531 -1.77122 D53 -3.14004 -0.00001 0.00000 -0.06661 -0.06647 3.07667 D54 -2.41936 -0.00001 0.00000 0.00663 0.00668 -2.41269 D55 -3.14067 0.00001 0.00000 -0.08171 -0.08158 3.06094 D56 1.69838 0.00002 0.00000 -0.07300 -0.07274 1.62564 D57 2.41906 0.00002 0.00000 0.00024 0.00041 2.41947 D58 0.90424 -0.00001 0.00000 -0.06245 -0.06228 0.84196 D59 -1.67631 -0.00001 0.00000 -0.00396 -0.00449 -1.68080 D60 -2.70467 -0.00001 0.00000 -0.01081 -0.01103 -2.71570 D61 -2.15648 -0.00002 0.00000 0.08661 0.08622 -2.07027 D62 2.46270 0.00000 0.00000 -0.00936 -0.00940 2.45330 D63 1.43435 0.00000 0.00000 -0.01622 -0.01594 1.41841 D64 1.98253 -0.00001 0.00000 0.08120 0.08131 2.06384 D65 -2.06940 -0.00001 0.00000 -0.06608 -0.06658 -2.13598 D66 -3.09776 -0.00001 0.00000 -0.07293 -0.07312 3.11231 D67 -2.54958 -0.00001 0.00000 0.02449 0.02413 -2.52545 D68 -2.52800 -0.00002 0.00000 -0.07260 -0.07282 -2.60082 D69 2.72683 -0.00002 0.00000 -0.07945 -0.07936 2.64748 D70 -3.00817 -0.00002 0.00000 0.01797 0.01789 -2.99028 D71 2.02799 -0.00001 0.00000 0.07565 0.07573 2.10372 D72 -2.55003 -0.00001 0.00000 0.02116 0.02075 -2.52927 D73 -3.00881 -0.00002 0.00000 0.01142 0.01113 -2.99768 D74 -2.15689 -0.00002 0.00000 0.08201 0.08189 -2.07500 D75 1.98226 -0.00001 0.00000 0.07777 0.07768 2.05994 D76 -2.06983 0.00000 0.00000 -0.07598 -0.07646 -2.14629 D77 -2.52862 0.00000 0.00000 -0.08572 -0.08608 -2.61470 D78 -1.67669 0.00000 0.00000 -0.01513 -0.01533 -1.69202 D79 2.46246 0.00001 0.00000 -0.01937 -0.01954 2.44292 D80 -3.09796 -0.00001 0.00000 -0.07594 -0.07579 3.10944 D81 2.72644 -0.00001 0.00000 -0.08568 -0.08541 2.64103 D82 -2.70482 -0.00001 0.00000 -0.01509 -0.01465 -2.71948 D83 1.43433 0.00000 0.00000 -0.01933 -0.01886 1.41547 D84 2.03025 0.00001 0.00000 -0.06241 -0.06214 1.96811 D85 0.90218 0.00000 0.00000 0.06089 0.06094 0.96311 D86 -0.40957 0.00001 0.00000 -0.11213 -0.11067 -0.52024 D87 -0.05351 0.00001 0.00000 -0.12815 -0.12743 -0.18094 D88 1.61428 0.00000 0.00000 -0.08562 -0.08496 1.52933 D89 -1.17332 0.00001 0.00000 -0.09846 -0.09692 -1.27024 D90 -2.33845 0.00000 0.00000 -0.05559 -0.05445 -2.39290 D91 -1.98240 0.00000 0.00000 -0.07161 -0.07120 -2.05360 D92 -0.31460 -0.00001 0.00000 -0.02908 -0.02873 -0.34333 D93 -3.10220 0.00000 0.00000 -0.04192 -0.04070 3.14028 D94 1.38918 0.00001 0.00000 -0.07758 -0.07703 1.31216 D95 1.74524 0.00001 0.00000 -0.09360 -0.09378 1.65146 D96 -2.87015 0.00000 0.00000 -0.05107 -0.05131 -2.92146 D97 0.62544 0.00001 0.00000 -0.06392 -0.06328 0.56216 D98 0.41341 -0.00001 0.00000 -0.09625 -0.09653 0.31689 D99 -1.38633 -0.00002 0.00000 -0.03129 -0.03146 -1.41779 D100 2.34073 -0.00001 0.00000 -0.04625 -0.04704 2.29369 D101 0.05797 -0.00001 0.00000 -0.11590 -0.11579 -0.05781 D102 -1.74177 -0.00002 0.00000 -0.05094 -0.05072 -1.79249 D103 1.98529 -0.00001 0.00000 -0.06590 -0.06630 1.91899 D104 1.17614 -0.00002 0.00000 -0.06413 -0.06449 1.11165 D105 -0.62360 -0.00002 0.00000 0.00083 0.00057 -0.62303 D106 3.10346 -0.00002 0.00000 -0.01414 -0.01501 3.08845 D107 -1.61148 0.00000 0.00000 -0.07608 -0.07569 -1.68716 D108 2.87197 -0.00001 0.00000 -0.01112 -0.01062 2.86135 D109 0.31584 -0.00001 0.00000 -0.02608 -0.02620 0.28964 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.169253 0.001800 NO RMS Displacement 0.033199 0.001200 NO Predicted change in Energy=-2.733557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873274 0.261344 0.090358 2 6 0 -2.113646 0.822513 0.390853 3 1 0 0.017247 0.701553 0.502734 4 1 0 -0.728133 -0.190611 -0.873982 5 1 0 -2.197287 1.451127 1.259743 6 6 0 -3.269439 0.246981 -0.137343 7 1 0 -3.254535 -0.154770 -1.135113 8 1 0 -4.220745 0.658058 0.153635 9 6 0 -0.960594 -1.458792 1.141177 10 6 0 -2.069401 -2.058559 0.555597 11 1 0 0.019724 -1.859703 0.953756 12 1 0 -1.061848 -1.001166 2.105774 13 1 0 -1.913823 -2.687028 -0.303976 14 6 0 -3.345313 -1.555893 0.787025 15 1 0 -3.597705 -1.151173 1.746318 16 1 0 -4.176486 -2.012741 0.279224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394177 0.000000 3 H 1.075576 2.137253 0.000000 4 H 1.074840 2.132105 1.801914 0.000000 5 H 2.129801 1.075696 2.457455 3.067002 0.000000 6 C 2.407002 1.395022 3.379147 2.681857 2.133383 7 H 2.710228 2.141327 3.757710 2.540115 3.071158 8 H 3.371491 2.126779 4.252568 3.738259 2.438609 9 C 2.017601 2.663995 2.455783 2.392319 3.164031 10 C 2.651249 2.886118 3.460507 2.707753 3.581908 11 H 2.457996 3.473098 2.600665 2.585689 3.996293 12 H 2.385664 2.715334 2.575546 3.106012 2.831736 13 H 3.151371 3.583238 3.982749 2.821855 4.432820 14 C 3.146216 2.707540 4.060011 3.387119 3.253244 15 H 3.487110 2.816941 4.248173 4.002886 2.994977 16 H 4.014765 3.508053 5.000474 4.067085 4.108166 6 7 8 9 10 6 C 0.000000 7 H 1.075718 0.000000 8 H 1.076400 1.804195 0.000000 9 C 3.142458 3.484844 4.010597 0.000000 10 C 2.689939 2.808462 3.488534 1.389992 0.000000 11 H 4.055516 4.241573 4.996088 1.075583 2.136005 12 H 3.385690 4.003450 4.067248 1.072437 2.129857 13 H 3.236336 2.983393 4.089120 2.122658 1.076125 14 C 2.027454 2.380337 2.463564 2.412828 1.390749 15 H 2.368707 3.068098 2.489606 2.723083 2.139364 16 H 2.470345 2.510458 2.674117 3.375172 2.125626 11 12 13 14 15 11 H 0.000000 12 H 1.798341 0.000000 13 H 2.450502 3.061844 0.000000 14 C 3.382835 2.694630 2.125774 0.000000 15 H 3.770406 2.565596 3.065619 1.071328 0.000000 16 H 4.252833 3.749738 2.431960 1.075835 1.797123 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 0.984684 1.179392 0.298213 2 6 0 1.421027 -0.011139 -0.281415 3 1 0 1.334112 2.116427 -0.097678 4 1 0 0.787507 1.200459 1.354603 5 1 0 1.814493 0.017539 -1.282156 6 6 0 0.961723 -1.226438 0.226694 7 1 0 0.817874 -1.338569 1.286838 8 1 0 1.262804 -2.131999 -0.271247 9 6 0 -0.942556 1.217714 -0.297598 10 6 0 -1.409977 0.041724 0.277420 11 1 0 -1.258432 2.165101 0.101851 12 1 0 -0.738759 1.240240 -1.350252 13 1 0 -1.803641 0.085584 1.277995 14 6 0 -1.014324 -1.192976 -0.225727 15 1 0 -0.864586 -1.321270 -1.278753 16 1 0 -1.354831 -2.083182 0.273279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905745 4.0241715 2.4737053 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 231.6316699671 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) = -231.618598320 A.U. after 13 cycles Convg = 0.2682D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001423773 0.001570782 0.002776062 2 6 -0.001029007 -0.007896588 -0.006716802 3 1 0.000239816 0.000026536 0.000522649 4 1 -0.000033972 0.001689111 0.000137168 5 1 -0.000170537 0.000022737 -0.000679052 6 6 0.001692829 0.004005596 0.001763037 7 1 0.001195140 0.001722444 0.001081255 8 1 -0.000606339 -0.000693122 -0.001029499 9 6 0.000578824 0.001688351 -0.003285855 10 6 -0.002436703 0.000662306 0.004578396 11 1 -0.000001774 -0.000222987 -0.001008507 12 1 -0.000558586 -0.001377912 0.001723499 13 1 -0.000319663 -0.000052190 0.000627594 14 6 0.001909679 -0.000507527 -0.003118684 15 1 0.001511880 -0.001145272 0.002794892 16 1 -0.000547814 0.000507736 -0.000166154 ------------------------------------------------------------------- Cartesian Forces: Max 0.007896588 RMS 0.002177582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002519280 RMS 0.000465900 Search for a saddle point. Step number 12 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02271 0.00139 0.00517 0.00715 0.00786 Eigenvalues --- 0.00810 0.00882 0.00923 0.01075 0.01129 Eigenvalues --- 0.01175 0.01198 0.01204 0.01344 0.01434 Eigenvalues --- 0.01585 0.01701 0.01908 0.02002 0.02532 Eigenvalues --- 0.03116 0.03469 0.03625 0.04618 0.05659 Eigenvalues --- 0.05968 0.06096 0.07334 0.18084 0.23052 Eigenvalues --- 0.23604 0.26302 0.26593 0.27342 0.28478 Eigenvalues --- 0.29267 0.31509 0.31694 0.32008 0.33822 Eigenvalues --- 0.39050 0.39099 Eigenvectors required to have negative eigenvalues: R4 R21 R23 R6 R26 1 0.31475 -0.30259 -0.19617 0.18701 -0.17759 R16 R15 R25 R7 R22 1 0.17171 0.17124 -0.16148 0.15594 -0.13373 RFO step: Lambda0=3.528196035D-05 Lambda=-1.16038992D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01850784 RMS(Int)= 0.00047800 Iteration 2 RMS(Cart)= 0.00024362 RMS(Int)= 0.00027907 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00027907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63461 -0.00173 0.00000 -0.01294 -0.01218 2.62244 R2 2.03254 0.00019 0.00000 -0.00004 0.00019 2.03274 R3 2.03115 -0.00056 0.00000 -0.00173 -0.00162 2.02954 R4 3.81271 -0.00002 0.00000 0.00765 0.00748 3.82020 R5 5.01013 -0.00015 0.00000 0.03448 0.03380 5.04393 R6 4.64494 0.00018 0.00000 0.00096 0.00110 4.64604 R7 4.50825 0.00050 0.00000 0.02042 0.02078 4.52903 R8 2.03277 -0.00052 0.00000 0.00036 0.00036 2.03313 R9 2.63621 -0.00252 0.00000 -0.01179 -0.01145 2.62476 R10 5.03422 -0.00089 0.00000 0.00664 0.00584 5.04006 R11 5.45397 -0.00136 0.00000 -0.01556 -0.01558 5.43839 R12 5.13124 0.00016 0.00000 0.06952 0.06906 5.20030 R13 5.11651 -0.00122 0.00000 -0.04574 -0.04591 5.07060 R14 5.32325 -0.00052 0.00000 -0.03604 -0.03571 5.28754 R15 4.64076 0.00004 0.00000 0.00172 0.00192 4.64268 R16 4.52083 -0.00011 0.00000 0.01110 0.01144 4.53227 R17 5.11691 0.00017 0.00000 0.08962 0.08919 5.20611 R18 2.03281 -0.00138 0.00000 -0.00383 -0.00365 2.02916 R19 2.03410 -0.00030 0.00000 -0.00036 -0.00032 2.03378 R20 5.08325 -0.00018 0.00000 -0.00624 -0.00641 5.07684 R21 3.83133 0.00064 0.00000 -0.01175 -0.01185 3.81948 R22 4.47621 0.00125 0.00000 0.04050 0.04054 4.51675 R23 4.66828 0.00043 0.00000 -0.01847 -0.01842 4.64985 R24 5.30722 -0.00043 0.00000 -0.01339 -0.01334 5.29389 R25 4.49818 0.00012 0.00000 0.01897 0.01886 4.51704 R26 4.65546 0.00040 0.00000 -0.00443 -0.00436 4.65110 R27 2.62670 -0.00018 0.00000 -0.00288 -0.00235 2.62436 R28 2.03256 0.00005 0.00000 0.00037 0.00061 2.03317 R29 2.02661 0.00017 0.00000 0.00363 0.00377 2.03038 R30 2.03358 -0.00052 0.00000 -0.00058 -0.00058 2.03300 R31 2.62813 -0.00112 0.00000 -0.00143 -0.00109 2.62705 R32 2.02452 0.00030 0.00000 0.00543 0.00565 2.03016 R33 2.03303 -0.00007 0.00000 0.00039 0.00054 2.03357 A1 2.08201 0.00057 0.00000 0.00210 0.00195 2.08396 A2 2.07461 -0.00063 0.00000 -0.00413 -0.00379 2.07081 A3 2.20787 0.00015 0.00000 0.00643 0.00505 2.21293 A4 1.98698 -0.00009 0.00000 -0.00052 -0.00058 1.98641 A5 2.29746 -0.00004 0.00000 -0.00771 -0.00828 2.28918 A6 1.48841 -0.00007 0.00000 0.01503 0.01563 1.50403 A7 1.52892 0.00015 0.00000 -0.02130 -0.02099 1.50793 A8 1.47389 0.00016 0.00000 -0.01764 -0.01726 1.45663 A9 2.14850 0.00011 0.00000 0.00022 -0.00022 2.14828 A10 0.85951 0.00005 0.00000 -0.00568 -0.00549 0.85402 A11 0.86719 -0.00019 0.00000 -0.00768 -0.00743 0.85976 A12 0.76021 0.00003 0.00000 -0.00031 -0.00032 0.75989 A13 2.06974 -0.00046 0.00000 -0.00891 -0.00876 2.06097 A14 2.08225 0.00100 0.00000 0.02333 0.02308 2.10532 A15 1.65357 0.00037 0.00000 0.02161 0.02124 1.67481 A16 1.86545 0.00000 0.00000 0.00417 0.00321 1.86866 A17 2.07431 -0.00046 0.00000 -0.01172 -0.01170 2.06262 A18 1.88240 -0.00018 0.00000 0.01188 0.01185 1.89425 A19 2.13938 -0.00025 0.00000 -0.00397 -0.00410 2.13528 A20 1.48314 -0.00022 0.00000 0.01399 0.01415 1.49729 A21 1.93883 -0.00019 0.00000 -0.01822 -0.01835 1.92048 A22 1.55060 -0.00031 0.00000 -0.02262 -0.02234 1.52826 A23 1.68298 0.00058 0.00000 0.00461 0.00446 1.68745 A24 1.85769 0.00031 0.00000 0.00836 0.00815 1.86584 A25 0.93158 0.00003 0.00000 0.00365 0.00375 0.93533 A26 1.03852 -0.00026 0.00000 -0.00282 -0.00282 1.03569 A27 0.77783 -0.00004 0.00000 -0.00473 -0.00469 0.77314 A28 0.76870 -0.00021 0.00000 -0.00091 -0.00090 0.76780 A29 1.04004 -0.00013 0.00000 -0.00116 -0.00110 1.03894 A30 0.96380 -0.00054 0.00000 -0.00867 -0.00864 0.95517 A31 2.08724 -0.00086 0.00000 -0.01406 -0.01404 2.07320 A32 2.06271 0.00070 0.00000 0.01148 0.01145 2.07417 A33 2.23667 -0.00009 0.00000 -0.00998 -0.01041 2.22626 A34 1.98844 0.00007 0.00000 -0.00159 -0.00156 1.98688 A35 2.11657 0.00021 0.00000 0.02047 0.01961 2.13618 A36 1.38967 0.00041 0.00000 0.03151 0.03181 1.42149 A37 2.28097 -0.00022 0.00000 0.00660 0.00637 2.28734 A38 1.45853 0.00040 0.00000 0.02462 0.02486 1.48339 A39 1.55005 -0.00019 0.00000 -0.01366 -0.01342 1.53663 A40 0.86461 -0.00048 0.00000 -0.00741 -0.00735 0.85726 A41 0.84510 -0.00015 0.00000 0.00348 0.00357 0.84867 A42 0.75988 0.00001 0.00000 0.00073 0.00065 0.76053 A43 0.85766 -0.00007 0.00000 -0.00299 -0.00275 0.85491 A44 0.86433 -0.00052 0.00000 -0.00576 -0.00540 0.85893 A45 2.29776 -0.00018 0.00000 -0.00589 -0.00651 2.29126 A46 0.76120 -0.00009 0.00000 -0.00154 -0.00153 0.75966 A47 2.19899 0.00004 0.00000 0.01675 0.01567 2.21467 A48 1.49039 0.00002 0.00000 0.01461 0.01517 1.50556 A49 1.46666 0.00037 0.00000 -0.01262 -0.01226 1.45440 A50 1.53304 0.00019 0.00000 -0.02332 -0.02298 1.51006 A51 2.14196 0.00012 0.00000 0.00390 0.00346 2.14542 A52 2.08611 0.00027 0.00000 -0.00459 -0.00469 2.08142 A53 2.08028 -0.00062 0.00000 -0.00771 -0.00763 2.07265 A54 1.98432 0.00016 0.00000 0.00232 0.00222 1.98654 A55 0.93488 -0.00048 0.00000 -0.00055 -0.00046 0.93442 A56 1.03745 -0.00074 0.00000 -0.00266 -0.00261 1.03484 A57 1.88140 0.00002 0.00000 0.01546 0.01543 1.89683 A58 1.69798 -0.00018 0.00000 -0.01324 -0.01348 1.68450 A59 0.77961 -0.00045 0.00000 -0.00788 -0.00778 0.77183 A60 0.77056 -0.00074 0.00000 -0.00382 -0.00374 0.76681 A61 2.14077 -0.00034 0.00000 -0.00282 -0.00293 2.13784 A62 1.03992 -0.00057 0.00000 -0.00263 -0.00256 1.03736 A63 0.95643 -0.00073 0.00000 -0.00239 -0.00235 0.95408 A64 1.48023 0.00014 0.00000 0.02013 0.02030 1.50053 A65 1.86812 -0.00035 0.00000 -0.00528 -0.00581 1.86231 A66 1.66551 -0.00027 0.00000 0.00757 0.00714 1.67265 A67 1.93830 -0.00008 0.00000 -0.01513 -0.01518 1.92312 A68 1.87312 -0.00066 0.00000 -0.00602 -0.00658 1.86654 A69 1.54683 0.00016 0.00000 -0.01539 -0.01523 1.53159 A70 2.06369 -0.00014 0.00000 -0.00173 -0.00146 2.06223 A71 2.10108 0.00025 0.00000 0.00152 0.00108 2.10216 A72 2.06762 -0.00021 0.00000 -0.00331 -0.00330 2.06432 A73 0.85982 -0.00087 0.00000 -0.00249 -0.00246 0.85736 A74 0.84276 -0.00027 0.00000 0.00610 0.00616 0.84892 A75 2.28552 -0.00049 0.00000 0.00190 0.00166 2.28718 A76 0.76260 -0.00036 0.00000 -0.00230 -0.00226 0.76034 A77 2.10561 0.00008 0.00000 0.03041 0.02979 2.13540 A78 1.46889 0.00040 0.00000 0.01408 0.01429 1.48318 A79 2.22439 -0.00009 0.00000 0.00467 0.00414 2.22853 A80 1.37658 0.00070 0.00000 0.04401 0.04429 1.42087 A81 1.55652 -0.00022 0.00000 -0.02072 -0.02046 1.53606 A82 2.09634 -0.00091 0.00000 -0.02329 -0.02325 2.07309 A83 2.06777 0.00039 0.00000 0.00626 0.00613 2.07389 A84 1.98346 0.00038 0.00000 0.00315 0.00302 1.98649 D1 -0.35310 -0.00005 0.00000 0.02536 0.02548 -0.32763 D2 -3.13493 -0.00023 0.00000 0.01962 0.01989 -3.11504 D3 -2.39778 0.00010 0.00000 0.03637 0.03691 -2.36087 D4 -2.06572 0.00049 0.00000 0.05350 0.05366 -2.01206 D5 -2.91849 0.00026 0.00000 0.03031 0.03019 -2.88830 D6 0.58288 0.00009 0.00000 0.02457 0.02460 0.60747 D7 1.32002 0.00042 0.00000 0.04132 0.04162 1.36164 D8 1.65208 0.00081 0.00000 0.05845 0.05837 1.71045 D9 1.52000 0.00050 0.00000 0.05501 0.05504 1.57504 D10 -1.26183 0.00033 0.00000 0.04927 0.04945 -1.21237 D11 -0.52468 0.00065 0.00000 0.06602 0.06648 -0.45820 D12 -0.19262 0.00104 0.00000 0.08316 0.08322 -0.10940 D13 2.58938 0.00018 0.00000 -0.02466 -0.02446 2.56492 D14 3.04411 0.00014 0.00000 -0.02332 -0.02308 3.02103 D15 -1.88881 -0.00002 0.00000 -0.05425 -0.05413 -1.94294 D16 2.24634 0.00030 0.00000 -0.04998 -0.04963 2.19671 D17 3.01350 0.00024 0.00000 0.04788 0.04782 3.06132 D18 -2.81496 0.00021 0.00000 0.04922 0.04920 -2.76576 D19 -1.46470 0.00005 0.00000 0.01829 0.01815 -1.44654 D20 2.67045 0.00036 0.00000 0.02256 0.02265 2.69310 D21 1.99357 0.00013 0.00000 0.04190 0.04201 2.03557 D22 2.44830 0.00009 0.00000 0.04325 0.04338 2.49168 D23 -2.48463 -0.00006 0.00000 0.01232 0.01234 -2.47229 D24 1.65052 0.00025 0.00000 0.01658 0.01683 1.66736 D25 -0.64873 -0.00004 0.00000 0.00973 0.00961 -0.63912 D26 3.07828 0.00010 0.00000 0.01776 0.01760 3.09588 D27 1.10575 -0.00028 0.00000 0.03589 0.03579 1.14155 D28 2.85357 -0.00021 0.00000 0.00336 0.00340 2.85698 D29 0.29740 -0.00008 0.00000 0.01139 0.01139 0.30880 D30 -1.67512 -0.00045 0.00000 0.02952 0.02958 -1.64554 D31 -1.43165 -0.00022 0.00000 0.01626 0.01611 -1.41554 D32 2.29537 -0.00009 0.00000 0.02429 0.02410 2.31947 D33 0.32284 -0.00046 0.00000 0.04243 0.04229 0.36513 D34 -1.80047 -0.00045 0.00000 0.02089 0.02087 -1.77960 D35 1.92655 -0.00032 0.00000 0.02893 0.02886 1.95540 D36 -0.04598 -0.00069 0.00000 0.04706 0.04705 0.00107 D37 -1.46984 0.00031 0.00000 0.02253 0.02231 -1.44753 D38 -2.49342 0.00015 0.00000 0.02044 0.02049 -2.47293 D39 -1.89370 -0.00021 0.00000 -0.05191 -0.05178 -1.94549 D40 2.66448 0.00061 0.00000 0.02928 0.02906 2.69353 D41 1.64089 0.00045 0.00000 0.02719 0.02724 1.66813 D42 2.24061 0.00009 0.00000 -0.04516 -0.04504 2.19558 D43 3.00888 0.00042 0.00000 0.05301 0.05284 3.06172 D44 1.98530 0.00026 0.00000 0.05092 0.05102 2.03632 D45 2.58502 -0.00011 0.00000 -0.02143 -0.02126 2.56376 D46 -2.82463 0.00069 0.00000 0.06006 0.05988 -2.76476 D47 2.43497 0.00053 0.00000 0.05796 0.05805 2.49302 D48 3.03469 0.00017 0.00000 -0.01439 -0.01422 3.02047 D49 -2.42008 -0.00005 0.00000 0.00138 0.00139 -2.41868 D50 2.42781 0.00013 0.00000 -0.00506 -0.00502 2.42279 D51 -3.06155 -0.00021 0.00000 -0.04331 -0.04331 -3.10485 D52 -1.77122 -0.00012 0.00000 0.03908 0.03915 -1.73207 D53 3.07667 0.00006 0.00000 0.03265 0.03273 3.10940 D54 -2.41269 -0.00028 0.00000 -0.00561 -0.00555 -2.41824 D55 3.06094 0.00056 0.00000 0.04863 0.04870 3.10964 D56 1.62564 0.00074 0.00000 0.04220 0.04229 1.66793 D57 2.41947 0.00040 0.00000 0.00394 0.00400 2.42347 D58 0.84196 0.00009 0.00000 0.03480 0.03487 0.87683 D59 -1.68080 -0.00049 0.00000 -0.00390 -0.00420 -1.68500 D60 -2.71570 -0.00057 0.00000 0.00094 0.00068 -2.71502 D61 -2.07027 -0.00065 0.00000 -0.04912 -0.04931 -2.11957 D62 2.45330 -0.00010 0.00000 0.00142 0.00139 2.45470 D63 1.41841 -0.00018 0.00000 0.00626 0.00626 1.42467 D64 2.06384 -0.00026 0.00000 -0.04381 -0.04372 2.02012 D65 -2.13598 -0.00020 0.00000 0.03049 0.03030 -2.10568 D66 3.11231 -0.00027 0.00000 0.03533 0.03517 -3.13571 D67 -2.52545 -0.00035 0.00000 -0.01473 -0.01481 -2.54026 D68 -2.60082 -0.00033 0.00000 0.03294 0.03290 -2.56792 D69 2.64748 -0.00041 0.00000 0.03778 0.03777 2.68525 D70 -2.99028 -0.00049 0.00000 -0.01229 -0.01221 -3.00249 D71 2.10372 -0.00021 0.00000 -0.04167 -0.04168 2.06204 D72 -2.52927 -0.00051 0.00000 -0.00925 -0.00935 -2.53862 D73 -2.99768 -0.00055 0.00000 -0.00299 -0.00305 -3.00073 D74 -2.07500 -0.00078 0.00000 -0.04289 -0.04287 -2.11787 D75 2.05994 -0.00045 0.00000 -0.03937 -0.03940 2.02054 D76 -2.14629 0.00020 0.00000 0.04232 0.04210 -2.10419 D77 -2.61470 0.00015 0.00000 0.04857 0.04840 -2.56631 D78 -1.69202 -0.00007 0.00000 0.00868 0.00858 -1.68345 D79 2.44292 0.00026 0.00000 0.01219 0.01205 2.45497 D80 3.10944 -0.00013 0.00000 0.03903 0.03907 -3.13467 D81 2.64103 -0.00018 0.00000 0.04528 0.04537 2.68640 D82 -2.71948 -0.00040 0.00000 0.00539 0.00555 -2.71393 D83 1.41547 -0.00007 0.00000 0.00891 0.00903 1.42449 D84 1.96811 0.00023 0.00000 0.03198 0.03208 2.00019 D85 0.96311 -0.00003 0.00000 -0.03632 -0.03638 0.92673 D86 -0.52024 0.00059 0.00000 0.06036 0.06093 -0.45931 D87 -0.18094 0.00051 0.00000 0.06919 0.06945 -0.11149 D88 1.52933 0.00025 0.00000 0.04651 0.04685 1.57617 D89 -1.27024 0.00063 0.00000 0.05863 0.05927 -1.21098 D90 -2.39290 0.00028 0.00000 0.02928 0.02963 -2.36327 D91 -2.05360 0.00020 0.00000 0.03811 0.03815 -2.01545 D92 -0.34333 -0.00005 0.00000 0.01543 0.01555 -0.32779 D93 3.14028 0.00033 0.00000 0.02755 0.02797 -3.11494 D94 1.31216 0.00059 0.00000 0.04796 0.04810 1.36025 D95 1.65146 0.00051 0.00000 0.05679 0.05662 1.70808 D96 -2.92146 0.00026 0.00000 0.03410 0.03402 -2.88744 D97 0.56216 0.00064 0.00000 0.04623 0.04643 0.60859 D98 0.31689 -0.00025 0.00000 0.04844 0.04850 0.36539 D99 -1.41779 -0.00040 0.00000 0.00168 0.00186 -1.41593 D100 2.29369 -0.00026 0.00000 0.02710 0.02692 2.32061 D101 -0.05781 -0.00017 0.00000 0.05964 0.05975 0.00194 D102 -1.79249 -0.00033 0.00000 0.01289 0.01311 -1.77938 D103 1.91899 -0.00019 0.00000 0.03830 0.03818 1.95717 D104 1.11165 -0.00044 0.00000 0.02799 0.02798 1.13962 D105 -0.62303 -0.00059 0.00000 -0.01877 -0.01867 -0.64169 D106 3.08845 -0.00045 0.00000 0.00665 0.00640 3.09485 D107 -1.68716 -0.00007 0.00000 0.03983 0.04005 -1.64711 D108 2.86135 -0.00022 0.00000 -0.00693 -0.00659 2.85476 D109 0.28964 -0.00008 0.00000 0.01849 0.01848 0.30811 Item Value Threshold Converged? Maximum Force 0.002519 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.089802 0.001800 NO RMS Displacement 0.018517 0.001200 NO Predicted change in Energy=-6.670802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872043 0.275201 0.105916 2 6 0 -2.122956 0.810585 0.378652 3 1 0 0.000930 0.719715 0.550224 4 1 0 -0.695245 -0.152722 -0.863139 5 1 0 -2.226244 1.441209 1.244202 6 6 0 -3.269718 0.237707 -0.156109 7 1 0 -3.230559 -0.166390 -1.150184 8 1 0 -4.227920 0.650262 0.108311 9 6 0 -0.956283 -1.468757 1.124849 10 6 0 -2.079390 -2.061088 0.562357 11 1 0 0.016559 -1.872936 0.906235 12 1 0 -1.036226 -1.036312 2.105158 13 1 0 -1.943146 -2.693142 -0.297484 14 6 0 -3.345600 -1.539984 0.802663 15 1 0 -3.563969 -1.139301 1.775249 16 1 0 -4.193450 -1.992906 0.318881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387733 0.000000 3 H 1.075678 2.132741 0.000000 4 H 1.073985 2.123291 1.800944 0.000000 5 H 2.118757 1.075887 2.441815 3.053762 0.000000 6 C 2.412242 1.388964 3.380588 2.698192 2.120879 7 H 2.708393 2.125701 3.757538 2.551549 3.053868 8 H 3.376772 2.128300 4.252444 3.750772 2.433630 9 C 2.021561 2.667084 2.456799 2.398372 3.177255 10 C 2.669134 2.877873 3.472859 2.754952 3.571073 11 H 2.458580 3.472341 2.617027 2.568363 4.015961 12 H 2.396662 2.751878 2.564594 3.115732 2.880190 13 H 3.181361 3.572897 4.018163 2.886340 4.421516 14 C 3.146242 2.683247 4.045890 3.424000 3.214876 15 H 3.468999 2.798045 4.202990 4.020449 2.954751 16 H 4.027581 3.485696 5.000465 4.125638 4.064390 6 7 8 9 10 6 C 0.000000 7 H 1.073785 0.000000 8 H 1.076230 1.801516 0.000000 9 C 3.147198 3.470486 4.028300 0.000000 10 C 2.686547 2.801405 3.489091 1.388749 0.000000 11 H 4.047593 4.205347 5.001881 1.075906 2.132290 12 H 3.424169 4.021083 4.125389 1.074432 2.125698 13 H 3.220195 2.961251 4.069793 2.120389 1.075817 14 C 2.021184 2.390316 2.461258 2.411994 1.390174 15 H 2.390162 3.100948 2.534176 2.707690 2.127151 16 H 2.460595 2.534062 2.651767 3.376917 2.129126 11 12 13 14 15 11 H 0.000000 12 H 1.801586 0.000000 13 H 2.441746 3.056187 0.000000 14 C 3.380192 2.698774 2.122964 0.000000 15 H 3.756805 2.551260 3.055767 1.074315 0.000000 16 H 4.252476 3.751522 2.436001 1.076120 1.801637 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 0.966253 1.208848 0.273107 2 6 0 1.410719 0.015254 -0.277881 3 1 0 1.285448 2.140967 -0.158577 4 1 0 0.799967 1.256282 1.333080 5 1 0 1.799611 0.034167 -1.280846 6 6 0 0.989638 -1.203047 0.239476 7 1 0 0.852359 -1.294521 1.300513 8 1 0 1.318324 -2.110637 -0.236462 9 6 0 -0.980046 1.197436 -0.273244 10 6 0 -1.412799 -0.001257 0.278556 11 1 0 -1.312263 2.125270 0.158417 12 1 0 -0.811967 1.247597 -1.333261 13 1 0 -1.804430 0.013179 1.280454 14 6 0 -0.973922 -1.214315 -0.239577 15 1 0 -0.834999 -1.303357 -1.301144 16 1 0 -1.291111 -2.126460 0.235202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5919666 4.0330982 2.4721944 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 231.7786220775 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) = -231.619228370 A.U. after 12 cycles Convg = 0.9315D-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 0.000241568 -0.000294300 -0.000391620 2 6 -0.000138872 0.001331579 0.001114900 3 1 -0.000213264 0.000274541 0.000426523 4 1 0.000448368 -0.000248177 -0.000080023 5 1 -0.000069541 0.000112461 0.000003617 6 6 -0.000158362 -0.000579303 -0.000390929 7 1 -0.000052531 -0.000355333 -0.000334901 8 1 0.000050834 -0.000296752 -0.000130061 9 6 -0.000089820 -0.000390405 0.000003635 10 6 -0.000264847 0.000141066 -0.000129150 11 1 -0.000083135 -0.000030971 -0.000356439 12 1 0.000273589 -0.000051763 -0.000132814 13 1 -0.000074230 -0.000029611 -0.000006535 14 6 0.000223881 0.000019426 0.000336465 15 1 -0.000000694 0.000189830 -0.000063181 16 1 -0.000092944 0.000207713 0.000130514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001331579 RMS 0.000340391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000479713 RMS 0.000088054 Search for a saddle point. Step number 13 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 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02278 0.00084 0.00502 0.00709 0.00767 Eigenvalues --- 0.00818 0.00882 0.00920 0.01103 0.01134 Eigenvalues --- 0.01174 0.01199 0.01214 0.01344 0.01458 Eigenvalues --- 0.01594 0.01729 0.01906 0.02004 0.02558 Eigenvalues --- 0.03115 0.03471 0.03647 0.04620 0.05646 Eigenvalues --- 0.05989 0.06110 0.07447 0.18097 0.23067 Eigenvalues --- 0.23633 0.26294 0.26616 0.27362 0.28478 Eigenvalues --- 0.29283 0.31537 0.31719 0.32011 0.33835 Eigenvalues --- 0.39053 0.39099 Eigenvectors required to have negative eigenvalues: R4 R21 R23 R6 R26 1 -0.31262 0.30539 0.19991 -0.18440 0.18033 R15 R16 R25 R7 R22 1 -0.17054 -0.17014 0.16329 -0.15652 0.13243 RFO step: Lambda0=4.520169174D-07 Lambda=-3.36016580D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02325015 RMS(Int)= 0.00074580 Iteration 2 RMS(Cart)= 0.00038459 RMS(Int)= 0.00041071 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00041071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62244 0.00031 0.00000 0.00925 0.01005 2.63249 R2 2.03274 0.00005 0.00000 0.00157 0.00195 2.03469 R3 2.02954 0.00023 0.00000 0.00243 0.00274 2.03228 R4 3.82020 -0.00002 0.00000 -0.01481 -0.01505 3.80515 R5 5.04393 0.00003 0.00000 0.01119 0.01027 5.05420 R6 4.64604 -0.00007 0.00000 -0.01952 -0.01913 4.62691 R7 4.52903 -0.00008 0.00000 -0.01955 -0.01949 4.50955 R8 2.03313 0.00008 0.00000 -0.00033 -0.00033 2.03280 R9 2.62476 0.00048 0.00000 0.00500 0.00574 2.63050 R10 5.04006 0.00015 0.00000 0.03423 0.03375 5.07381 R11 5.43839 0.00022 0.00000 0.00717 0.00711 5.44550 R12 5.20030 0.00006 0.00000 0.08547 0.08531 5.28561 R13 5.07060 0.00016 0.00000 -0.01048 -0.01109 5.05951 R14 5.28754 0.00000 0.00000 -0.04660 -0.04702 5.24052 R15 4.64268 0.00007 0.00000 0.00242 0.00258 4.64525 R16 4.53227 -0.00003 0.00000 -0.04433 -0.04436 4.48791 R17 5.20611 0.00012 0.00000 0.04088 0.04068 5.24678 R18 2.02916 0.00023 0.00000 0.00250 0.00274 2.03190 R19 2.03378 -0.00007 0.00000 -0.00183 -0.00176 2.03202 R20 5.07684 -0.00004 0.00000 -0.04185 -0.04220 5.03463 R21 3.81948 -0.00008 0.00000 -0.01122 -0.01123 3.80826 R22 4.51675 -0.00009 0.00000 0.00167 0.00183 4.51858 R23 4.64985 -0.00016 0.00000 -0.03070 -0.03045 4.61940 R24 5.29389 0.00003 0.00000 -0.08946 -0.08986 5.20403 R25 4.51704 0.00004 0.00000 -0.00912 -0.00894 4.50810 R26 4.65110 -0.00014 0.00000 -0.03044 -0.02997 4.62113 R27 2.62436 -0.00016 0.00000 0.00101 0.00204 2.62639 R28 2.03317 0.00001 0.00000 -0.00013 -0.00001 2.03316 R29 2.03038 0.00005 0.00000 -0.00109 -0.00089 2.02949 R30 2.03300 0.00001 0.00000 0.00028 0.00028 2.03328 R31 2.62705 -0.00011 0.00000 -0.00519 -0.00468 2.62237 R32 2.03016 0.00005 0.00000 -0.00138 -0.00110 2.02906 R33 2.03357 0.00003 0.00000 -0.00100 -0.00089 2.03268 A1 2.08396 -0.00016 0.00000 -0.01863 -0.01857 2.06539 A2 2.07081 0.00023 0.00000 0.01332 0.01361 2.08442 A3 2.21293 -0.00001 0.00000 0.02323 0.02189 2.23481 A4 1.98641 -0.00002 0.00000 -0.00107 -0.00132 1.98509 A5 2.28918 -0.00001 0.00000 0.00661 0.00577 2.29495 A6 1.50403 0.00009 0.00000 0.03202 0.03267 1.53671 A7 1.50793 -0.00006 0.00000 -0.01988 -0.01921 1.48873 A8 1.45663 -0.00015 0.00000 -0.04624 -0.04583 1.41080 A9 2.14828 -0.00007 0.00000 -0.02067 -0.02203 2.12625 A10 0.85402 -0.00004 0.00000 -0.00187 -0.00162 0.85241 A11 0.85976 0.00000 0.00000 0.00169 0.00211 0.86187 A12 0.75989 0.00002 0.00000 0.00307 0.00309 0.76298 A13 2.06097 0.00011 0.00000 0.00582 0.00623 2.06720 A14 2.10532 -0.00021 0.00000 -0.01057 -0.01116 2.09416 A15 1.67481 -0.00012 0.00000 0.00074 0.00003 1.67484 A16 1.86866 -0.00006 0.00000 -0.00920 -0.00995 1.85871 A17 2.06262 0.00009 0.00000 0.00466 0.00474 2.06735 A18 1.89425 0.00009 0.00000 0.03459 0.03438 1.92863 A19 2.13528 0.00004 0.00000 0.01562 0.01538 2.15066 A20 1.49729 0.00008 0.00000 0.03930 0.03934 1.53663 A21 1.92048 0.00004 0.00000 -0.00587 -0.00584 1.91464 A22 1.52826 0.00003 0.00000 -0.00817 -0.00792 1.52034 A23 1.68745 -0.00016 0.00000 -0.01919 -0.01950 1.66794 A24 1.86584 -0.00008 0.00000 -0.00474 -0.00566 1.86018 A25 0.93533 -0.00008 0.00000 -0.00190 -0.00167 0.93366 A26 1.03569 -0.00002 0.00000 0.00282 0.00297 1.03866 A27 0.77314 -0.00002 0.00000 -0.00484 -0.00463 0.76851 A28 0.76780 -0.00001 0.00000 0.00301 0.00313 0.77094 A29 1.03894 -0.00003 0.00000 -0.00238 -0.00217 1.03677 A30 0.95517 0.00002 0.00000 0.00385 0.00402 0.95918 A31 2.07320 0.00015 0.00000 0.00576 0.00588 2.07909 A32 2.07417 -0.00007 0.00000 0.00515 0.00523 2.07940 A33 2.22626 -0.00002 0.00000 0.00385 0.00254 2.22880 A34 1.98688 -0.00003 0.00000 -0.00307 -0.00323 1.98365 A35 2.13618 0.00000 0.00000 0.00294 0.00244 2.13863 A36 1.42149 -0.00004 0.00000 0.01417 0.01468 1.43616 A37 2.28734 -0.00004 0.00000 -0.00341 -0.00402 2.28332 A38 1.48339 -0.00005 0.00000 0.00832 0.00891 1.49230 A39 1.53663 -0.00004 0.00000 -0.03260 -0.03233 1.50430 A40 0.85726 0.00002 0.00000 0.00545 0.00562 0.86288 A41 0.84867 -0.00001 0.00000 0.00715 0.00736 0.85603 A42 0.76053 0.00002 0.00000 0.00219 0.00216 0.76269 A43 0.85491 0.00001 0.00000 -0.00675 -0.00651 0.84840 A44 0.85893 0.00015 0.00000 0.00505 0.00528 0.86421 A45 2.29126 0.00002 0.00000 -0.00810 -0.00882 2.28244 A46 0.75966 0.00004 0.00000 0.00385 0.00386 0.76353 A47 2.21467 0.00008 0.00000 0.01132 0.00962 2.22429 A48 1.50556 0.00002 0.00000 0.02183 0.02257 1.52814 A49 1.45440 -0.00013 0.00000 -0.02937 -0.02867 1.42573 A50 1.51006 -0.00014 0.00000 -0.03479 -0.03435 1.47571 A51 2.14542 0.00000 0.00000 -0.00047 -0.00192 2.14350 A52 2.08142 -0.00006 0.00000 -0.00858 -0.00869 2.07273 A53 2.07265 0.00010 0.00000 0.00607 0.00639 2.07904 A54 1.98654 -0.00003 0.00000 -0.00036 -0.00042 1.98612 A55 0.93442 0.00009 0.00000 0.00282 0.00301 0.93743 A56 1.03484 0.00013 0.00000 0.00827 0.00838 1.04323 A57 1.89683 0.00002 0.00000 0.01597 0.01591 1.91273 A58 1.68450 0.00004 0.00000 -0.00458 -0.00509 1.67941 A59 0.77183 0.00012 0.00000 0.00191 0.00215 0.77398 A60 0.76681 0.00014 0.00000 0.00825 0.00835 0.77517 A61 2.13784 0.00007 0.00000 -0.00457 -0.00476 2.13309 A62 1.03736 0.00014 0.00000 0.00624 0.00643 1.04379 A63 0.95408 0.00016 0.00000 0.01053 0.01064 0.96472 A64 1.50053 -0.00002 0.00000 0.01644 0.01686 1.51739 A65 1.86231 0.00011 0.00000 0.01369 0.01284 1.87515 A66 1.67265 0.00007 0.00000 0.01263 0.01209 1.68473 A67 1.92312 -0.00002 0.00000 -0.02483 -0.02485 1.89828 A68 1.86654 0.00010 0.00000 0.00387 0.00301 1.86955 A69 1.53159 -0.00007 0.00000 -0.03104 -0.03094 1.50065 A70 2.06223 0.00000 0.00000 -0.00092 -0.00069 2.06154 A71 2.10216 0.00001 0.00000 0.00423 0.00374 2.10590 A72 2.06432 0.00000 0.00000 -0.00394 -0.00381 2.06051 A73 0.85736 0.00016 0.00000 0.00498 0.00529 0.86265 A74 0.84892 0.00006 0.00000 0.00546 0.00570 0.85462 A75 2.28718 0.00004 0.00000 -0.00704 -0.00751 2.27968 A76 0.76034 0.00004 0.00000 0.00295 0.00291 0.76325 A77 2.13540 0.00002 0.00000 0.01297 0.01251 2.14791 A78 1.48318 -0.00010 0.00000 0.00473 0.00529 1.48847 A79 2.22853 0.00006 0.00000 -0.00888 -0.01014 2.21839 A80 1.42087 -0.00004 0.00000 0.02298 0.02346 1.44433 A81 1.53606 -0.00006 0.00000 -0.03289 -0.03271 1.50335 A82 2.07309 0.00009 0.00000 0.00662 0.00666 2.07975 A83 2.07389 -0.00002 0.00000 0.00537 0.00541 2.07930 A84 1.98649 -0.00005 0.00000 -0.00049 -0.00070 1.98579 D1 -0.32763 0.00005 0.00000 0.01869 0.01886 -0.30877 D2 -3.11504 0.00008 0.00000 0.01795 0.01844 -3.09660 D3 -2.36087 0.00004 0.00000 0.02301 0.02344 -2.33742 D4 -2.01206 0.00000 0.00000 0.03154 0.03175 -1.98031 D5 -2.88830 -0.00002 0.00000 0.03079 0.03080 -2.85750 D6 0.60747 0.00002 0.00000 0.03005 0.03038 0.63785 D7 1.36164 -0.00003 0.00000 0.03511 0.03539 1.39703 D8 1.71045 -0.00006 0.00000 0.04364 0.04369 1.75414 D9 1.57504 0.00001 0.00000 0.06860 0.06909 1.64413 D10 -1.21237 0.00004 0.00000 0.06786 0.06867 -1.14370 D11 -0.45820 0.00000 0.00000 0.07291 0.07368 -0.38453 D12 -0.10940 -0.00003 0.00000 0.08144 0.08198 -0.02742 D13 2.56492 -0.00011 0.00000 -0.02689 -0.02692 2.53801 D14 3.02103 -0.00010 0.00000 -0.02218 -0.02219 2.99884 D15 -1.94294 -0.00013 0.00000 -0.06853 -0.06848 -2.01142 D16 2.19671 -0.00016 0.00000 -0.06762 -0.06742 2.12929 D17 3.06132 0.00009 0.00000 0.06209 0.06181 3.12313 D18 -2.76576 0.00010 0.00000 0.06681 0.06654 -2.69922 D19 -1.44654 0.00007 0.00000 0.02046 0.02025 -1.42630 D20 2.69310 0.00004 0.00000 0.02136 0.02131 2.71441 D21 2.03557 0.00005 0.00000 0.05771 0.05774 2.09331 D22 2.49168 0.00006 0.00000 0.06243 0.06247 2.55415 D23 -2.47229 0.00003 0.00000 0.01607 0.01618 -2.45611 D24 1.66736 0.00000 0.00000 0.01698 0.01724 1.68460 D25 -0.63912 0.00000 0.00000 0.01345 0.01341 -0.62571 D26 3.09588 -0.00007 0.00000 0.00036 0.00001 3.09590 D27 1.14155 0.00008 0.00000 0.04207 0.04220 1.18375 D28 2.85698 0.00003 0.00000 0.01249 0.01270 2.86967 D29 0.30880 -0.00004 0.00000 -0.00060 -0.00070 0.30810 D30 -1.64554 0.00011 0.00000 0.04110 0.04149 -1.60405 D31 -1.41554 0.00007 0.00000 0.04325 0.04300 -1.37254 D32 2.31947 0.00000 0.00000 0.03016 0.02960 2.34907 D33 0.36513 0.00015 0.00000 0.07186 0.07179 0.43692 D34 -1.77960 0.00012 0.00000 0.05804 0.05798 -1.72163 D35 1.95540 0.00004 0.00000 0.04495 0.04458 1.99998 D36 0.00107 0.00019 0.00000 0.08665 0.08676 0.08783 D37 -1.44753 -0.00001 0.00000 0.02695 0.02674 -1.42079 D38 -2.47293 0.00001 0.00000 0.02076 0.02087 -2.45206 D39 -1.94549 -0.00006 0.00000 -0.05812 -0.05779 -2.00328 D40 2.69353 -0.00007 0.00000 0.01858 0.01873 2.71227 D41 1.66813 -0.00005 0.00000 0.01239 0.01286 1.68099 D42 2.19558 -0.00011 0.00000 -0.06648 -0.06580 2.12977 D43 3.06172 0.00001 0.00000 0.05835 0.05802 3.11974 D44 2.03632 0.00003 0.00000 0.05216 0.05215 2.08847 D45 2.56376 -0.00003 0.00000 -0.02672 -0.02651 2.53725 D46 -2.76476 0.00002 0.00000 0.06006 0.05973 -2.70503 D47 2.49302 0.00004 0.00000 0.05387 0.05386 2.54688 D48 3.02047 -0.00003 0.00000 -0.02501 -0.02480 2.99567 D49 -2.41868 0.00001 0.00000 0.00285 0.00248 -2.41620 D50 2.42279 -0.00002 0.00000 -0.00587 -0.00606 2.41672 D51 -3.10485 -0.00005 0.00000 -0.05642 -0.05651 3.12182 D52 -1.73207 0.00009 0.00000 0.05942 0.05918 -1.67288 D53 3.10940 0.00006 0.00000 0.05070 0.05064 -3.12315 D54 -2.41824 0.00003 0.00000 0.00015 0.00019 -2.41805 D55 3.10964 0.00003 0.00000 0.05117 0.05098 -3.12256 D56 1.66793 -0.00001 0.00000 0.04245 0.04243 1.71036 D57 2.42347 -0.00003 0.00000 -0.00810 -0.00802 2.41546 D58 0.87683 0.00004 0.00000 0.03920 0.03908 0.91590 D59 -1.68500 0.00009 0.00000 0.01354 0.01365 -1.67135 D60 -2.71502 0.00015 0.00000 0.01451 0.01492 -2.70010 D61 -2.11957 0.00001 0.00000 -0.05335 -0.05305 -2.17262 D62 2.45470 0.00002 0.00000 0.00874 0.00874 2.46343 D63 1.42467 0.00008 0.00000 0.00971 0.01001 1.43469 D64 2.02012 -0.00007 0.00000 -0.05815 -0.05795 1.96217 D65 -2.10568 0.00008 0.00000 0.05618 0.05585 -2.04983 D66 -3.13571 0.00014 0.00000 0.05715 0.05713 -3.07858 D67 -2.54026 0.00000 0.00000 -0.01070 -0.01084 -2.55109 D68 -2.56792 0.00007 0.00000 0.06252 0.06226 -2.50566 D69 2.68525 0.00014 0.00000 0.06349 0.06354 2.74878 D70 -3.00249 -0.00001 0.00000 -0.00437 -0.00443 -3.00692 D71 2.06204 -0.00011 0.00000 -0.05627 -0.05591 2.00613 D72 -2.53862 0.00002 0.00000 -0.02084 -0.02100 -2.55963 D73 -3.00073 0.00003 0.00000 -0.01582 -0.01599 -3.01673 D74 -2.11787 -0.00001 0.00000 -0.06261 -0.06254 -2.18042 D75 2.02054 -0.00004 0.00000 -0.05901 -0.05884 1.96170 D76 -2.10419 0.00007 0.00000 0.04854 0.04817 -2.05603 D77 -2.56631 0.00007 0.00000 0.05356 0.05318 -2.51313 D78 -1.68345 0.00003 0.00000 0.00677 0.00663 -1.67682 D79 2.45497 0.00000 0.00000 0.01037 0.01033 2.46530 D80 -3.13467 0.00004 0.00000 0.05164 0.05147 -3.08321 D81 2.68640 0.00004 0.00000 0.05666 0.05648 2.74288 D82 -2.71393 0.00000 0.00000 0.00988 0.00993 -2.70400 D83 1.42449 -0.00003 0.00000 0.01347 0.01363 1.43812 D84 2.00019 0.00002 0.00000 0.04508 0.04494 2.04513 D85 0.92673 -0.00004 0.00000 -0.03391 -0.03370 0.89303 D86 -0.45931 0.00005 0.00000 0.07512 0.07534 -0.38397 D87 -0.11149 0.00009 0.00000 0.08840 0.08855 -0.02294 D88 1.57617 0.00007 0.00000 0.05325 0.05318 1.62936 D89 -1.21098 0.00003 0.00000 0.05603 0.05635 -1.15463 D90 -2.36327 0.00001 0.00000 0.04091 0.04134 -2.32194 D91 -2.01545 0.00005 0.00000 0.05419 0.05454 -1.96091 D92 -0.32779 0.00003 0.00000 0.01904 0.01918 -0.30861 D93 -3.11494 -0.00001 0.00000 0.02182 0.02234 -3.09260 D94 1.36025 0.00001 0.00000 0.04630 0.04647 1.40673 D95 1.70808 0.00005 0.00000 0.05958 0.05968 1.76776 D96 -2.88744 0.00003 0.00000 0.02443 0.02431 -2.86313 D97 0.60859 -0.00001 0.00000 0.02721 0.02748 0.63607 D98 0.36539 0.00012 0.00000 0.07360 0.07316 0.43855 D99 -1.41593 0.00006 0.00000 0.04054 0.04032 -1.37561 D100 2.32061 0.00005 0.00000 0.02009 0.01962 2.34023 D101 0.00194 0.00011 0.00000 0.08480 0.08484 0.08678 D102 -1.77938 0.00005 0.00000 0.05174 0.05199 -1.72738 D103 1.95717 0.00004 0.00000 0.03128 0.03129 1.98846 D104 1.13962 0.00011 0.00000 0.05676 0.05634 1.19597 D105 -0.64169 0.00005 0.00000 0.02370 0.02350 -0.61819 D106 3.09485 0.00004 0.00000 0.00324 0.00280 3.09765 D107 -1.64711 0.00007 0.00000 0.05894 0.05888 -1.58823 D108 2.85476 0.00001 0.00000 0.02588 0.02604 2.88080 D109 0.30811 0.00000 0.00000 0.00542 0.00534 0.31346 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.129010 0.001800 NO RMS Displacement 0.023229 0.001200 NO Predicted change in Energy=-2.126010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871882 0.283344 0.133073 2 6 0 -2.134509 0.818065 0.378930 3 1 0 -0.021387 0.741511 0.608519 4 1 0 -0.654260 -0.134987 -0.833468 5 1 0 -2.261453 1.460704 1.232193 6 6 0 -3.263093 0.220230 -0.174748 7 1 0 -3.198014 -0.210745 -1.157682 8 1 0 -4.234294 0.618703 0.058186 9 6 0 -0.949830 -1.480668 1.100936 10 6 0 -2.092915 -2.057550 0.560394 11 1 0 0.010104 -1.889251 0.837967 12 1 0 -0.989802 -1.072304 2.093424 13 1 0 -1.982692 -2.685475 -0.306359 14 6 0 -3.347103 -1.526630 0.826565 15 1 0 -3.542463 -1.106176 1.795047 16 1 0 -4.211665 -1.967633 0.362805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393054 0.000000 3 H 1.076712 2.126936 0.000000 4 H 1.075436 2.137605 1.802249 0.000000 5 H 2.127239 1.075712 2.433948 3.065331 0.000000 6 C 2.411768 1.392001 3.375485 2.714056 2.126391 7 H 2.705746 2.133230 3.757289 2.565451 3.063069 8 H 3.379924 2.133475 4.250474 3.765599 2.445272 9 C 2.013597 2.684945 2.458162 2.374898 3.223236 10 C 2.674568 2.881636 3.482569 2.776478 3.585781 11 H 2.448458 3.484199 2.640937 2.512472 4.066643 12 H 2.386349 2.797024 2.536275 3.091577 2.962253 13 H 3.200139 3.573159 4.053142 2.923623 4.431213 14 C 3.143828 2.677379 4.031426 3.455978 3.204268 15 H 3.438739 2.773162 4.149672 4.024180 2.923467 16 H 4.034083 3.474903 4.995825 4.176697 4.038892 6 7 8 9 10 6 C 0.000000 7 H 1.075237 0.000000 8 H 1.075300 1.800054 0.000000 9 C 3.141912 3.430509 4.035144 0.000000 10 C 2.664214 2.753855 3.464108 1.389828 0.000000 11 H 4.023596 4.134250 4.991273 1.075903 2.127924 12 H 3.461662 4.023453 4.186696 1.073961 2.130200 13 H 3.178030 2.885490 4.014997 2.121048 1.075965 14 C 2.015244 2.385586 2.445398 2.413360 1.387699 15 H 2.391129 3.104683 2.543723 2.709941 2.128538 16 H 2.444483 2.534961 2.604312 3.379576 2.129842 11 12 13 14 15 11 H 0.000000 12 H 1.800941 0.000000 13 H 2.432014 3.057305 0.000000 14 C 3.376753 2.714445 2.118503 0.000000 15 H 3.761642 2.570264 3.056629 1.073735 0.000000 16 H 4.249147 3.765243 2.435446 1.075650 1.800349 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 0.992308 1.192728 0.248662 2 6 0 1.418403 -0.025438 -0.275852 3 1 0 1.337928 2.099199 -0.218418 4 1 0 0.833276 1.285132 1.308253 5 1 0 1.825003 -0.040325 -1.271649 6 6 0 0.950356 -1.218604 0.267244 7 1 0 0.779495 -1.279687 1.327060 8 1 0 1.254767 -2.150240 -0.175088 9 6 0 -0.958535 1.222917 -0.249207 10 6 0 -1.409917 0.017154 0.274255 11 1 0 -1.265524 2.139558 0.223121 12 1 0 -0.811342 1.309933 -1.309469 13 1 0 -1.799314 0.013880 1.277280 14 6 0 -0.992359 -1.190135 -0.267785 15 1 0 -0.831219 -1.260194 -1.327046 16 1 0 -1.324611 -2.108980 0.182054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5890133 4.0423904 2.4741060 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 231.8009224469 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) = -231.619198399 A.U. after 12 cycles Convg = 0.7576D-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 -0.000487797 0.001520723 0.000896816 2 6 -0.000188292 -0.004249600 -0.003570345 3 1 0.000349425 -0.000758303 -0.000423871 4 1 -0.001091944 0.001450873 0.000369631 5 1 0.000059566 -0.000440728 0.000003495 6 6 0.001004324 0.001632778 0.000809327 7 1 0.000486672 0.000774262 0.000710808 8 1 -0.000367932 0.000893428 -0.000031996 9 6 0.000226235 0.000753518 0.000088374 10 6 0.000531838 -0.000780076 0.000269056 11 1 0.000180392 -0.000185720 0.000381625 12 1 -0.000419223 -0.000201996 0.000293057 13 1 0.000065826 -0.000014770 0.000045653 14 6 -0.000553307 0.000294459 -0.000358400 15 1 0.000261718 -0.000027103 0.000407225 16 1 -0.000057500 -0.000661744 0.000109544 ------------------------------------------------------------------- Cartesian Forces: Max 0.004249600 RMS 0.001006572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001548810 RMS 0.000257620 Search for a saddle point. Step number 14 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 7 8 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02277 0.00139 0.00550 0.00729 0.00761 Eigenvalues --- 0.00830 0.00887 0.00918 0.01110 0.01139 Eigenvalues --- 0.01174 0.01199 0.01233 0.01346 0.01446 Eigenvalues --- 0.01597 0.01730 0.01907 0.02003 0.02578 Eigenvalues --- 0.03115 0.03469 0.03651 0.04615 0.05648 Eigenvalues --- 0.05985 0.06109 0.07490 0.18065 0.23039 Eigenvalues --- 0.23662 0.26240 0.26627 0.27318 0.28469 Eigenvalues --- 0.29288 0.31543 0.31733 0.31972 0.33805 Eigenvalues --- 0.39055 0.39099 Eigenvectors required to have negative eigenvalues: R4 R21 R23 R6 R26 1 -0.31377 0.30461 0.19919 -0.18397 0.18005 R16 R15 R25 R7 R22 1 -0.17122 -0.17037 0.16177 -0.15861 0.13229 RFO step: Lambda0=6.175782216D-07 Lambda=-2.57182016D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00736900 RMS(Int)= 0.00007733 Iteration 2 RMS(Cart)= 0.00004216 RMS(Int)= 0.00004686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 -0.00105 0.00000 -0.00736 -0.00732 2.62517 R2 2.03469 -0.00013 0.00000 -0.00154 -0.00148 2.03321 R3 2.03228 -0.00086 0.00000 -0.00316 -0.00306 2.02922 R4 3.80515 0.00019 0.00000 0.00981 0.00977 3.81491 R5 5.05420 0.00003 0.00000 0.00646 0.00634 5.06054 R6 4.62691 0.00033 0.00000 0.01474 0.01478 4.64170 R7 4.50955 0.00028 0.00000 0.01088 0.01084 4.52038 R8 2.03280 -0.00027 0.00000 0.00028 0.00028 2.03308 R9 2.63050 -0.00155 0.00000 -0.00653 -0.00648 2.62403 R10 5.07381 -0.00042 0.00000 -0.01524 -0.01520 5.05861 R11 5.44550 -0.00064 0.00000 -0.00620 -0.00619 5.43931 R12 5.28561 -0.00007 0.00000 -0.02825 -0.02820 5.25741 R13 5.05951 -0.00058 0.00000 -0.00474 -0.00477 5.05474 R14 5.24052 -0.00017 0.00000 0.00069 0.00067 5.24118 R15 4.64525 -0.00017 0.00000 -0.00512 -0.00513 4.64012 R16 4.48791 0.00017 0.00000 0.03264 0.03256 4.52046 R17 5.24678 -0.00017 0.00000 0.01102 0.01103 5.25781 R18 2.03190 -0.00059 0.00000 -0.00198 -0.00194 2.02996 R19 2.03202 0.00033 0.00000 0.00164 0.00164 2.03366 R20 5.03463 0.00015 0.00000 0.02148 0.02148 5.05611 R21 3.80826 0.00024 0.00000 0.00925 0.00926 3.81751 R22 4.51858 0.00028 0.00000 0.00216 0.00213 4.52071 R23 4.61940 0.00055 0.00000 0.02490 0.02491 4.64432 R24 5.20403 -0.00011 0.00000 0.03614 0.03610 5.24013 R25 4.50810 -0.00001 0.00000 0.01144 0.01143 4.51954 R26 4.62113 0.00044 0.00000 0.02489 0.02492 4.64606 R27 2.62639 0.00034 0.00000 -0.00033 -0.00025 2.62615 R28 2.03316 0.00001 0.00000 0.00040 0.00039 2.03355 R29 2.02949 -0.00021 0.00000 0.00052 0.00054 2.03003 R30 2.03328 -0.00002 0.00000 -0.00021 -0.00021 2.03306 R31 2.62237 0.00050 0.00000 0.00350 0.00348 2.62585 R32 2.02906 -0.00009 0.00000 0.00104 0.00108 2.03015 R33 2.03268 -0.00001 0.00000 0.00090 0.00090 2.03358 A1 2.06539 0.00047 0.00000 0.01208 0.01208 2.07748 A2 2.08442 -0.00073 0.00000 -0.01203 -0.01202 2.07240 A3 2.23481 0.00002 0.00000 -0.01092 -0.01096 2.22386 A4 1.98509 0.00014 0.00000 0.00152 0.00154 1.98663 A5 2.29495 -0.00005 0.00000 -0.00795 -0.00801 2.28695 A6 1.53671 -0.00023 0.00000 -0.01463 -0.01457 1.52213 A7 1.48873 0.00008 0.00000 0.00157 0.00167 1.49040 A8 1.41080 0.00045 0.00000 0.02410 0.02412 1.43493 A9 2.12625 0.00024 0.00000 0.01611 0.01595 2.14220 A10 0.85241 0.00007 0.00000 -0.00111 -0.00109 0.85132 A11 0.86187 -0.00006 0.00000 -0.00285 -0.00280 0.85907 A12 0.76298 -0.00006 0.00000 -0.00204 -0.00204 0.76094 A13 2.06720 -0.00032 0.00000 -0.00484 -0.00478 2.06242 A14 2.09416 0.00066 0.00000 0.01093 0.01089 2.10505 A15 1.67484 0.00043 0.00000 0.00619 0.00613 1.68097 A16 1.85871 0.00025 0.00000 0.00799 0.00794 1.86665 A17 2.06735 -0.00029 0.00000 -0.00572 -0.00572 2.06163 A18 1.92863 -0.00023 0.00000 -0.01558 -0.01562 1.91301 A19 2.15066 -0.00014 0.00000 -0.01169 -0.01172 2.13894 A20 1.53663 -0.00020 0.00000 -0.01750 -0.01752 1.51911 A21 1.91464 -0.00023 0.00000 -0.00629 -0.00628 1.90836 A22 1.52034 -0.00023 0.00000 -0.00681 -0.00678 1.51355 A23 1.66794 0.00045 0.00000 0.01134 0.01135 1.67929 A24 1.86018 0.00025 0.00000 0.00674 0.00666 1.86684 A25 0.93366 0.00024 0.00000 0.00178 0.00179 0.93545 A26 1.03866 0.00011 0.00000 0.00013 0.00013 1.03879 A27 0.76851 0.00002 0.00000 0.00133 0.00134 0.76985 A28 0.77094 0.00010 0.00000 0.00037 0.00037 0.77130 A29 1.03677 0.00007 0.00000 0.00068 0.00069 1.03746 A30 0.95918 -0.00004 0.00000 -0.00207 -0.00208 0.95711 A31 2.07909 -0.00040 0.00000 -0.00409 -0.00412 2.07497 A32 2.07940 0.00019 0.00000 -0.00304 -0.00297 2.07643 A33 2.22880 0.00005 0.00000 -0.00764 -0.00773 2.22106 A34 1.98365 0.00009 0.00000 0.00323 0.00316 1.98681 A35 2.13863 0.00002 0.00000 0.00222 0.00219 2.14082 A36 1.43616 0.00014 0.00000 0.00050 0.00055 1.43672 A37 2.28332 0.00014 0.00000 0.00685 0.00677 2.29009 A38 1.49230 0.00013 0.00000 0.00350 0.00356 1.49586 A39 1.50430 0.00005 0.00000 0.01621 0.01619 1.52049 A40 0.86288 0.00000 0.00000 -0.00288 -0.00289 0.85999 A41 0.85603 0.00005 0.00000 -0.00426 -0.00425 0.85178 A42 0.76269 -0.00006 0.00000 -0.00195 -0.00196 0.76073 A43 0.84840 -0.00005 0.00000 0.00354 0.00354 0.85194 A44 0.86421 -0.00054 0.00000 -0.00574 -0.00574 0.85847 A45 2.28244 -0.00011 0.00000 0.00543 0.00538 2.28782 A46 0.76353 -0.00016 0.00000 -0.00260 -0.00259 0.76094 A47 2.22429 -0.00018 0.00000 0.00058 0.00042 2.22471 A48 1.52814 -0.00002 0.00000 -0.00538 -0.00531 1.52283 A49 1.42573 0.00029 0.00000 0.00865 0.00874 1.43447 A50 1.47571 0.00040 0.00000 0.01565 0.01567 1.49138 A51 2.14350 -0.00005 0.00000 -0.00163 -0.00183 2.14167 A52 2.07273 0.00011 0.00000 0.00268 0.00265 2.07539 A53 2.07904 -0.00025 0.00000 -0.00490 -0.00487 2.07416 A54 1.98612 0.00012 0.00000 0.00019 0.00020 1.98632 A55 0.93743 -0.00033 0.00000 -0.00227 -0.00227 0.93516 A56 1.04323 -0.00040 0.00000 -0.00458 -0.00460 1.03863 A57 1.91273 0.00001 0.00000 -0.00078 -0.00077 1.91196 A58 1.67941 -0.00019 0.00000 -0.00092 -0.00096 1.67845 A59 0.77398 -0.00044 0.00000 -0.00489 -0.00488 0.76910 A60 0.77517 -0.00041 0.00000 -0.00434 -0.00435 0.77082 A61 2.13309 -0.00018 0.00000 0.00426 0.00425 2.13733 A62 1.04379 -0.00052 0.00000 -0.00689 -0.00688 1.03691 A63 0.96472 -0.00052 0.00000 -0.00798 -0.00798 0.95674 A64 1.51739 0.00017 0.00000 0.00082 0.00090 1.51829 A65 1.87515 -0.00042 0.00000 -0.00918 -0.00923 1.86591 A66 1.68473 -0.00022 0.00000 -0.00491 -0.00494 1.67979 A67 1.89828 0.00005 0.00000 0.00928 0.00929 1.90757 A68 1.86955 -0.00032 0.00000 -0.00363 -0.00369 1.86586 A69 1.50065 0.00017 0.00000 0.01210 0.01210 1.51275 A70 2.06154 0.00002 0.00000 0.00142 0.00143 2.06297 A71 2.10590 -0.00008 0.00000 -0.00286 -0.00286 2.10304 A72 2.06051 0.00002 0.00000 0.00195 0.00194 2.06245 A73 0.86265 -0.00047 0.00000 -0.00307 -0.00305 0.85960 A74 0.85462 -0.00017 0.00000 -0.00313 -0.00311 0.85151 A75 2.27968 -0.00009 0.00000 0.00916 0.00913 2.28881 A76 0.76325 -0.00007 0.00000 -0.00251 -0.00251 0.76074 A77 2.14791 -0.00006 0.00000 -0.00632 -0.00634 2.14157 A78 1.48847 0.00032 0.00000 0.00645 0.00653 1.49501 A79 2.21839 -0.00017 0.00000 0.00259 0.00251 2.22090 A80 1.44433 0.00012 0.00000 -0.00710 -0.00705 1.43728 A81 1.50335 0.00016 0.00000 0.01634 0.01631 1.51966 A82 2.07975 -0.00020 0.00000 -0.00392 -0.00395 2.07580 A83 2.07930 0.00004 0.00000 -0.00311 -0.00313 2.07618 A84 1.98579 0.00012 0.00000 0.00067 0.00063 1.98642 D1 -0.30877 -0.00004 0.00000 -0.00326 -0.00322 -0.31199 D2 -3.09660 -0.00013 0.00000 -0.00321 -0.00321 -3.09981 D3 -2.33742 0.00008 0.00000 0.00209 0.00214 -2.33529 D4 -1.98031 0.00020 0.00000 0.00196 0.00201 -1.97831 D5 -2.85750 0.00012 0.00000 -0.00670 -0.00667 -2.86417 D6 0.63785 0.00003 0.00000 -0.00666 -0.00665 0.63120 D7 1.39703 0.00024 0.00000 -0.00136 -0.00130 1.39573 D8 1.75414 0.00037 0.00000 -0.00149 -0.00143 1.75270 D9 1.64413 0.00012 0.00000 -0.02296 -0.02289 1.62124 D10 -1.14370 0.00002 0.00000 -0.02291 -0.02287 -1.16658 D11 -0.38453 0.00023 0.00000 -0.01762 -0.01752 -0.40205 D12 -0.02742 0.00036 0.00000 -0.01774 -0.01765 -0.04507 D13 2.53801 0.00025 0.00000 0.00978 0.00974 2.54775 D14 2.99884 0.00025 0.00000 0.00795 0.00794 3.00677 D15 -2.01142 0.00023 0.00000 0.02149 0.02148 -1.98994 D16 2.12929 0.00030 0.00000 0.02004 0.02006 2.14934 D17 3.12313 -0.00012 0.00000 -0.01719 -0.01722 3.10591 D18 -2.69922 -0.00012 0.00000 -0.01902 -0.01903 -2.71825 D19 -1.42630 -0.00014 0.00000 -0.00548 -0.00548 -1.43178 D20 2.71441 -0.00007 0.00000 -0.00693 -0.00691 2.70751 D21 2.09331 -0.00003 0.00000 -0.01627 -0.01628 2.07704 D22 2.55415 -0.00003 0.00000 -0.01809 -0.01808 2.53606 D23 -2.45611 -0.00005 0.00000 -0.00456 -0.00454 -2.46065 D24 1.68460 0.00002 0.00000 -0.00600 -0.00596 1.67864 D25 -0.62571 0.00007 0.00000 0.00285 0.00291 -0.62280 D26 3.09590 0.00026 0.00000 0.00909 0.00915 3.10504 D27 1.18375 -0.00005 0.00000 -0.00603 -0.00589 1.17786 D28 2.86967 -0.00002 0.00000 0.00272 0.00274 2.87241 D29 0.30810 0.00017 0.00000 0.00896 0.00897 0.31707 D30 -1.60405 -0.00014 0.00000 -0.00616 -0.00606 -1.61012 D31 -1.37254 -0.00011 0.00000 -0.01073 -0.01077 -1.38331 D32 2.34907 0.00008 0.00000 -0.00449 -0.00454 2.34453 D33 0.43692 -0.00023 0.00000 -0.01961 -0.01957 0.41734 D34 -1.72163 -0.00021 0.00000 -0.01635 -0.01641 -1.73803 D35 1.99998 -0.00002 0.00000 -0.01011 -0.01017 1.98981 D36 0.08783 -0.00033 0.00000 -0.02523 -0.02520 0.06262 D37 -1.42079 0.00009 0.00000 -0.01009 -0.01011 -1.43090 D38 -2.45206 0.00001 0.00000 -0.00773 -0.00770 -2.45976 D39 -2.00328 0.00000 0.00000 0.01264 0.01268 -1.99060 D40 2.71227 0.00027 0.00000 -0.00381 -0.00375 2.70852 D41 1.68099 0.00019 0.00000 -0.00145 -0.00134 1.67965 D42 2.12977 0.00018 0.00000 0.01892 0.01904 2.14881 D43 3.11974 0.00016 0.00000 -0.01324 -0.01330 3.10644 D44 2.08847 0.00008 0.00000 -0.01088 -0.01089 2.07758 D45 2.53725 0.00007 0.00000 0.00948 0.00949 2.54674 D46 -2.70503 0.00016 0.00000 -0.01266 -0.01271 -2.71774 D47 2.54688 0.00008 0.00000 -0.01030 -0.01030 2.53658 D48 2.99567 0.00007 0.00000 0.01006 0.01008 3.00574 D49 -2.41620 -0.00005 0.00000 -0.00393 -0.00399 -2.42019 D50 2.41672 0.00006 0.00000 0.00121 0.00117 2.41789 D51 3.12182 0.00002 0.00000 0.01335 0.01333 3.13515 D52 -1.67288 -0.00018 0.00000 -0.01939 -0.01941 -1.69230 D53 -3.12315 -0.00006 0.00000 -0.01425 -0.01425 -3.13740 D54 -2.41805 -0.00011 0.00000 -0.00210 -0.00209 -2.42014 D55 -3.12256 0.00001 0.00000 -0.01431 -0.01433 -3.13689 D56 1.71036 0.00012 0.00000 -0.00917 -0.00917 1.70120 D57 2.41546 0.00007 0.00000 0.00298 0.00299 2.41845 D58 0.91590 0.00002 0.00000 -0.00872 -0.00875 0.90716 D59 -1.67135 -0.00022 0.00000 -0.00592 -0.00590 -1.67725 D60 -2.70010 -0.00045 0.00000 -0.00542 -0.00537 -2.70547 D61 -2.17262 -0.00012 0.00000 0.01180 0.01187 -2.16075 D62 2.46343 0.00001 0.00000 -0.00131 -0.00132 2.46212 D63 1.43469 -0.00022 0.00000 -0.00081 -0.00078 1.43390 D64 1.96217 0.00010 0.00000 0.01641 0.01645 1.97862 D65 -2.04983 -0.00008 0.00000 -0.01631 -0.01635 -2.06617 D66 -3.07858 -0.00030 0.00000 -0.01580 -0.01581 -3.09439 D67 -2.55109 0.00002 0.00000 0.00142 0.00142 -2.54967 D68 -2.50566 -0.00005 0.00000 -0.01883 -0.01886 -2.52451 D69 2.74878 -0.00027 0.00000 -0.01832 -0.01833 2.73045 D70 -3.00692 0.00005 0.00000 -0.00110 -0.00109 -3.00801 D71 2.00613 0.00026 0.00000 0.01903 0.01911 2.02524 D72 -2.55963 -0.00007 0.00000 0.01008 0.01010 -2.54953 D73 -3.01673 -0.00006 0.00000 0.00890 0.00892 -3.00780 D74 -2.18042 -0.00004 0.00000 0.02037 0.02041 -2.16000 D75 1.96170 0.00002 0.00000 0.01785 0.01791 1.97961 D76 -2.05603 -0.00008 0.00000 -0.00989 -0.00994 -2.06597 D77 -2.51313 -0.00006 0.00000 -0.01106 -0.01112 -2.52425 D78 -1.67682 -0.00005 0.00000 0.00041 0.00037 -1.67645 D79 2.46530 0.00001 0.00000 -0.00212 -0.00213 2.46317 D80 -3.08321 0.00003 0.00000 -0.01060 -0.01064 -3.09385 D81 2.74288 0.00004 0.00000 -0.01178 -0.01182 2.73106 D82 -2.70400 0.00006 0.00000 -0.00030 -0.00033 -2.70433 D83 1.43812 0.00012 0.00000 -0.00283 -0.00283 1.43529 D84 2.04513 0.00002 0.00000 -0.01292 -0.01296 2.03217 D85 0.89303 0.00002 0.00000 0.00673 0.00676 0.89979 D86 -0.38397 0.00000 0.00000 -0.01974 -0.01979 -0.40376 D87 -0.02294 -0.00010 0.00000 -0.02411 -0.02413 -0.04707 D88 1.62936 -0.00008 0.00000 -0.01128 -0.01133 1.61802 D89 -1.15463 0.00002 0.00000 -0.01329 -0.01332 -1.16795 D90 -2.32194 0.00007 0.00000 -0.01475 -0.01474 -2.33667 D91 -1.96091 -0.00003 0.00000 -0.01912 -0.01907 -1.97998 D92 -0.30861 0.00000 0.00000 -0.00628 -0.00628 -0.31488 D93 -3.09260 0.00010 0.00000 -0.00830 -0.00826 -3.10086 D94 1.40673 0.00007 0.00000 -0.01113 -0.01114 1.39559 D95 1.76776 -0.00004 0.00000 -0.01549 -0.01547 1.75229 D96 -2.86313 -0.00001 0.00000 -0.00266 -0.00267 -2.86580 D97 0.63607 0.00009 0.00000 -0.00468 -0.00466 0.63140 D98 0.43855 -0.00021 0.00000 -0.02026 -0.02029 0.41826 D99 -1.37561 -0.00008 0.00000 -0.00822 -0.00824 -1.38385 D100 2.34023 -0.00007 0.00000 0.00359 0.00355 2.34378 D101 0.08678 -0.00013 0.00000 -0.02300 -0.02296 0.06382 D102 -1.72738 0.00000 0.00000 -0.01096 -0.01091 -1.73829 D103 1.98846 0.00001 0.00000 0.00085 0.00088 1.98934 D104 1.19597 -0.00020 0.00000 -0.01757 -0.01760 1.17837 D105 -0.61819 -0.00008 0.00000 -0.00553 -0.00555 -0.62374 D106 3.09765 -0.00006 0.00000 0.00629 0.00624 3.10389 D107 -1.58823 -0.00010 0.00000 -0.01948 -0.01949 -1.60771 D108 2.88080 0.00002 0.00000 -0.00744 -0.00743 2.87337 D109 0.31346 0.00004 0.00000 0.00437 0.00436 0.31781 Item Value Threshold Converged? Maximum Force 0.001549 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.040678 0.001800 NO RMS Displacement 0.007375 0.001200 NO Predicted change in Energy=-1.317248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871470 0.283992 0.124563 2 6 0 -2.131736 0.811181 0.376797 3 1 0 -0.014032 0.733140 0.594333 4 1 0 -0.668523 -0.126759 -0.846612 5 1 0 -2.254179 1.444930 1.237522 6 6 0 -3.265410 0.227072 -0.172511 7 1 0 -3.205809 -0.194944 -1.158554 8 1 0 -4.231215 0.636571 0.067634 9 6 0 -0.951298 -1.477682 1.107184 10 6 0 -2.088673 -2.060907 0.561764 11 1 0 0.012799 -1.886552 0.859492 12 1 0 -1.005266 -1.063109 2.096739 13 1 0 -1.971941 -2.693384 -0.300676 14 6 0 -3.346522 -1.530216 0.820630 15 1 0 -3.544706 -1.111946 1.790120 16 1 0 -4.207275 -1.980246 0.357356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389180 0.000000 3 H 1.075926 2.130277 0.000000 4 H 1.073817 2.125430 1.801140 0.000000 5 H 2.120929 1.075861 2.436923 3.054197 0.000000 6 C 2.412974 1.388575 3.378700 2.706184 2.119896 7 H 2.706457 2.126787 3.757844 2.557299 3.055480 8 H 3.378675 2.129292 4.251043 3.756500 2.435314 9 C 2.018765 2.676900 2.455446 2.392127 3.202522 10 C 2.677925 2.878361 3.480215 2.782315 3.574204 11 H 2.456280 3.479912 2.633214 2.543986 4.047329 12 H 2.392083 2.782103 2.542887 3.107002 2.930579 13 H 3.202598 3.573021 4.046667 2.929933 4.423952 14 C 3.146704 2.674852 4.034784 3.452689 3.196640 15 H 3.445130 2.773515 4.159316 4.024348 2.916923 16 H 4.038386 3.478550 5.000190 4.172255 4.039939 6 7 8 9 10 6 C 0.000000 7 H 1.074211 0.000000 8 H 1.076168 1.801779 0.000000 9 C 3.146255 3.444097 4.038389 0.000000 10 C 2.675579 2.772960 3.480092 1.389697 0.000000 11 H 4.034736 4.158544 5.000484 1.076108 2.129607 12 H 3.452871 4.024057 4.172880 1.074246 2.127328 13 H 3.196647 2.915577 4.040862 2.121724 1.075851 14 C 2.020141 2.391635 2.458587 2.412876 1.389542 15 H 2.392258 3.106513 2.548640 2.706646 2.128243 16 H 2.457667 2.547199 2.632915 3.378786 2.129967 11 12 13 14 15 11 H 0.000000 12 H 1.801470 0.000000 13 H 2.436424 3.056118 0.000000 14 C 3.378391 2.707051 2.121263 0.000000 15 H 3.757915 2.558350 3.057116 1.074308 0.000000 16 H 4.250875 3.757586 2.436860 1.076125 1.801598 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 0.977350 1.206942 0.253412 2 6 0 1.411903 -0.001379 -0.276631 3 1 0 1.300311 2.124793 -0.205784 4 1 0 0.828310 1.281623 1.314211 5 1 0 1.805384 -0.004516 -1.277950 6 6 0 0.976094 -1.206025 0.259129 7 1 0 0.818638 -1.275652 1.319454 8 1 0 1.302534 -2.126231 -0.193414 9 6 0 -0.976642 1.206978 -0.253860 10 6 0 -1.412617 -0.000850 0.277490 11 1 0 -1.300576 2.124591 0.205556 12 1 0 -0.827226 1.282453 -1.314983 13 1 0 -1.804484 -0.003560 1.279433 14 6 0 -0.976338 -1.205891 -0.259506 15 1 0 -0.819555 -1.275881 -1.320005 16 1 0 -1.301831 -2.126267 0.193272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900120 4.0357655 2.4717218 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 231.7722578514 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) = -231.619316827 A.U. after 12 cycles Convg = 0.4681D-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 -0.000015437 -0.000362701 -0.000079003 2 6 -0.000011623 0.000697001 0.000674414 3 1 -0.000012549 0.000131748 -0.000034863 4 1 0.000238029 -0.000373927 -0.000228387 5 1 0.000008184 -0.000031490 0.000090563 6 6 -0.000196191 0.000148628 -0.000393714 7 1 -0.000058979 0.000009715 -0.000035070 8 1 0.000069586 -0.000195058 0.000015838 9 6 0.000005442 -0.000113043 -0.000101181 10 6 -0.000376805 0.000331989 0.000113845 11 1 0.000000306 0.000077942 0.000083749 12 1 0.000001172 0.000160591 -0.000036768 13 1 -0.000000087 0.000008723 0.000007363 14 6 0.000242198 -0.000566709 -0.000034069 15 1 0.000084940 -0.000061021 -0.000044580 16 1 0.000021815 0.000137613 0.000001861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697001 RMS 0.000221776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000305140 RMS 0.000056178 Search for a saddle point. Step number 15 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 7 8 9 10 11 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02271 0.00046 0.00551 0.00737 0.00754 Eigenvalues --- 0.00836 0.00890 0.00922 0.01115 0.01137 Eigenvalues --- 0.01173 0.01199 0.01289 0.01351 0.01488 Eigenvalues --- 0.01609 0.01742 0.01912 0.02017 0.02596 Eigenvalues --- 0.03122 0.03474 0.03672 0.04619 0.05718 Eigenvalues --- 0.06060 0.06138 0.07578 0.18094 0.23100 Eigenvalues --- 0.23723 0.26277 0.26634 0.27431 0.28497 Eigenvalues --- 0.29319 0.31540 0.31760 0.31999 0.33825 Eigenvalues --- 0.39057 0.39102 Eigenvectors required to have negative eigenvalues: R4 R21 R23 R26 R6 1 -0.31458 0.30423 0.20506 0.18783 -0.18320 R15 R16 R25 R7 R22 1 -0.17493 -0.16379 0.16198 -0.15485 0.13083 RFO step: Lambda0=1.335053621D-06 Lambda=-3.67978388D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01074110 RMS(Int)= 0.00016188 Iteration 2 RMS(Cart)= 0.00008225 RMS(Int)= 0.00008518 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62517 0.00022 0.00000 -0.00006 0.00014 2.62531 R2 2.03321 0.00003 0.00000 0.00010 0.00015 2.03336 R3 2.02922 0.00026 0.00000 0.00249 0.00251 2.03173 R4 3.81491 -0.00006 0.00000 0.00790 0.00787 3.82279 R5 5.06054 -0.00002 0.00000 -0.00979 -0.00996 5.05059 R6 4.64170 -0.00007 0.00000 0.00405 0.00413 4.64583 R7 4.52038 -0.00007 0.00000 0.00309 0.00316 4.52354 R8 2.03308 0.00005 0.00000 -0.00006 -0.00006 2.03303 R9 2.62403 0.00023 0.00000 0.00421 0.00440 2.62842 R10 5.05861 0.00005 0.00000 -0.00553 -0.00571 5.05289 R11 5.43931 0.00007 0.00000 0.00385 0.00385 5.44316 R12 5.25741 -0.00004 0.00000 -0.03717 -0.03728 5.22013 R13 5.05474 0.00010 0.00000 0.01417 0.01406 5.06879 R14 5.24118 -0.00002 0.00000 0.03276 0.03271 5.27389 R15 4.64012 0.00001 0.00000 0.00668 0.00675 4.64687 R16 4.52046 0.00000 0.00000 0.00491 0.00498 4.52544 R17 5.25781 0.00006 0.00000 -0.03503 -0.03515 5.22266 R18 2.02996 -0.00001 0.00000 0.00007 0.00009 2.03006 R19 2.03366 -0.00011 0.00000 -0.00086 -0.00084 2.03282 R20 5.05611 -0.00002 0.00000 0.01128 0.01117 5.06728 R21 3.81751 0.00007 0.00000 -0.00027 -0.00027 3.81724 R22 4.52071 0.00002 0.00000 -0.00178 -0.00172 4.51899 R23 4.64432 -0.00005 0.00000 -0.00104 -0.00099 4.64332 R24 5.24013 0.00003 0.00000 0.03688 0.03679 5.27693 R25 4.51954 0.00005 0.00000 0.00135 0.00143 4.52097 R26 4.64606 0.00000 0.00000 -0.00579 -0.00573 4.64032 R27 2.62615 -0.00003 0.00000 -0.00288 -0.00268 2.62347 R28 2.03355 -0.00001 0.00000 -0.00064 -0.00058 2.03297 R29 2.03003 0.00007 0.00000 -0.00009 -0.00005 2.02998 R30 2.03306 -0.00001 0.00000 0.00003 0.00003 2.03309 R31 2.62585 -0.00031 0.00000 -0.00118 -0.00102 2.62483 R32 2.03015 -0.00001 0.00000 -0.00042 -0.00043 2.02972 R33 2.03358 -0.00005 0.00000 -0.00053 -0.00048 2.03310 A1 2.07748 -0.00007 0.00000 -0.00024 -0.00026 2.07722 A2 2.07240 0.00016 0.00000 0.00651 0.00657 2.07898 A3 2.22386 -0.00001 0.00000 -0.00604 -0.00642 2.21744 A4 1.98663 -0.00006 0.00000 -0.00122 -0.00128 1.98534 A5 2.28695 0.00002 0.00000 0.00188 0.00176 2.28870 A6 1.52213 0.00003 0.00000 -0.01022 -0.01010 1.51203 A7 1.49040 -0.00001 0.00000 0.00975 0.00985 1.50025 A8 1.43493 -0.00008 0.00000 0.00759 0.00769 1.44262 A9 2.14220 -0.00004 0.00000 -0.00042 -0.00054 2.14165 A10 0.85132 0.00000 0.00000 0.00129 0.00134 0.85266 A11 0.85907 0.00002 0.00000 0.00084 0.00091 0.85998 A12 0.76094 0.00001 0.00000 -0.00069 -0.00071 0.76024 A13 2.06242 0.00005 0.00000 0.00049 0.00056 2.06298 A14 2.10505 -0.00011 0.00000 -0.00429 -0.00444 2.10061 A15 1.68097 -0.00011 0.00000 -0.00582 -0.00598 1.67498 A16 1.86665 -0.00009 0.00000 -0.00035 -0.00057 1.86608 A17 2.06163 0.00005 0.00000 0.00292 0.00297 2.06460 A18 1.91301 0.00001 0.00000 -0.01244 -0.01245 1.90056 A19 2.13894 -0.00001 0.00000 -0.00311 -0.00315 2.13579 A20 1.51911 -0.00001 0.00000 -0.01443 -0.01438 1.50473 A21 1.90836 0.00004 0.00000 0.00788 0.00785 1.91621 A22 1.51355 0.00004 0.00000 0.00978 0.00981 1.52336 A23 1.67929 -0.00005 0.00000 0.00214 0.00205 1.68134 A24 1.86684 -0.00001 0.00000 -0.00179 -0.00194 1.86490 A25 0.93545 -0.00007 0.00000 -0.00141 -0.00137 0.93408 A26 1.03879 -0.00006 0.00000 -0.00369 -0.00366 1.03513 A27 0.76985 0.00001 0.00000 0.00208 0.00211 0.77196 A28 0.77130 -0.00007 0.00000 -0.00360 -0.00356 0.76774 A29 1.03746 -0.00002 0.00000 0.00115 0.00118 1.03865 A30 0.95711 -0.00003 0.00000 -0.00129 -0.00124 0.95587 A31 2.07497 0.00004 0.00000 -0.00057 -0.00053 2.07443 A32 2.07643 -0.00001 0.00000 -0.00029 -0.00031 2.07612 A33 2.22106 -0.00006 0.00000 0.00558 0.00534 2.22640 A34 1.98681 0.00001 0.00000 -0.00144 -0.00143 1.98538 A35 2.14082 -0.00001 0.00000 -0.00056 -0.00068 2.14015 A36 1.43672 0.00001 0.00000 -0.00754 -0.00746 1.42926 A37 2.29009 -0.00008 0.00000 -0.00595 -0.00604 2.28405 A38 1.49586 0.00001 0.00000 -0.01080 -0.01074 1.48512 A39 1.52049 -0.00001 0.00000 0.00488 0.00499 1.52547 A40 0.85999 -0.00007 0.00000 -0.00247 -0.00241 0.85757 A41 0.85178 -0.00006 0.00000 -0.00153 -0.00148 0.85029 A42 0.76073 -0.00001 0.00000 0.00010 0.00009 0.76082 A43 0.85194 0.00003 0.00000 0.00008 0.00013 0.85207 A44 0.85847 0.00013 0.00000 0.00255 0.00262 0.86109 A45 2.28782 0.00004 0.00000 0.00068 0.00049 2.28831 A46 0.76094 0.00004 0.00000 -0.00083 -0.00085 0.76009 A47 2.22471 0.00003 0.00000 -0.00760 -0.00790 2.21681 A48 1.52283 -0.00001 0.00000 -0.01135 -0.01122 1.51161 A49 1.43447 -0.00005 0.00000 0.00792 0.00802 1.44249 A50 1.49138 -0.00007 0.00000 0.00781 0.00793 1.49932 A51 2.14167 0.00003 0.00000 -0.00026 -0.00039 2.14128 A52 2.07539 0.00001 0.00000 0.00448 0.00447 2.07986 A53 2.07416 0.00003 0.00000 0.00177 0.00181 2.07597 A54 1.98632 -0.00004 0.00000 0.00030 0.00023 1.98655 A55 0.93516 0.00006 0.00000 -0.00058 -0.00054 0.93462 A56 1.03863 0.00004 0.00000 -0.00309 -0.00305 1.03558 A57 1.91196 -0.00001 0.00000 -0.00983 -0.00985 1.90211 A58 1.67845 0.00007 0.00000 0.00415 0.00401 1.68246 A59 0.76910 0.00011 0.00000 0.00398 0.00403 0.77313 A60 0.77082 0.00004 0.00000 -0.00217 -0.00213 0.76868 A61 2.13733 0.00003 0.00000 0.00116 0.00110 2.13843 A62 1.03691 0.00011 0.00000 0.00255 0.00259 1.03950 A63 0.95674 0.00008 0.00000 -0.00018 -0.00012 0.95662 A64 1.51829 -0.00006 0.00000 -0.01230 -0.01228 1.50601 A65 1.86591 0.00012 0.00000 0.00030 0.00011 1.86602 A66 1.67979 0.00004 0.00000 -0.00295 -0.00308 1.67671 A67 1.90757 -0.00001 0.00000 0.00998 0.00996 1.91753 A68 1.86586 0.00002 0.00000 0.00159 0.00142 1.86728 A69 1.51275 -0.00001 0.00000 0.01200 0.01203 1.52477 A70 2.06297 -0.00002 0.00000 -0.00116 -0.00108 2.06188 A71 2.10304 0.00005 0.00000 0.00079 0.00062 2.10367 A72 2.06245 -0.00002 0.00000 0.00098 0.00103 2.06348 A73 0.85960 0.00004 0.00000 -0.00108 -0.00102 0.85858 A74 0.85151 0.00001 0.00000 -0.00054 -0.00051 0.85101 A75 2.28881 0.00000 0.00000 -0.00222 -0.00231 2.28650 A76 0.76074 -0.00003 0.00000 -0.00009 -0.00009 0.76064 A77 2.14157 -0.00003 0.00000 -0.00255 -0.00266 2.13891 A78 1.49501 -0.00003 0.00000 -0.00872 -0.00865 1.48635 A79 2.22090 0.00004 0.00000 0.00660 0.00635 2.22724 A80 1.43728 0.00000 0.00000 -0.00880 -0.00875 1.42853 A81 1.51966 -0.00004 0.00000 0.00711 0.00720 1.52687 A82 2.07580 -0.00003 0.00000 -0.00333 -0.00327 2.07252 A83 2.07618 0.00002 0.00000 0.00004 0.00002 2.07619 A84 1.98642 0.00001 0.00000 0.00016 0.00014 1.98656 D1 -0.31199 -0.00004 0.00000 -0.01125 -0.01123 -0.32322 D2 -3.09981 -0.00002 0.00000 -0.00910 -0.00900 -3.10882 D3 -2.33529 -0.00003 0.00000 -0.01709 -0.01696 -2.35224 D4 -1.97831 -0.00005 0.00000 -0.02286 -0.02278 -2.00109 D5 -2.86417 -0.00007 0.00000 -0.02001 -0.02006 -2.88423 D6 0.63120 -0.00005 0.00000 -0.01787 -0.01784 0.61336 D7 1.39573 -0.00006 0.00000 -0.02585 -0.02579 1.36993 D8 1.75270 -0.00008 0.00000 -0.03162 -0.03162 1.72109 D9 1.62124 -0.00008 0.00000 -0.03255 -0.03250 1.58874 D10 -1.16658 -0.00006 0.00000 -0.03041 -0.03028 -1.19686 D11 -0.40205 -0.00007 0.00000 -0.03839 -0.03823 -0.44028 D12 -0.04507 -0.00009 0.00000 -0.04416 -0.04406 -0.08913 D13 2.54775 -0.00003 0.00000 0.00797 0.00803 2.55578 D14 3.00677 -0.00005 0.00000 0.00645 0.00649 3.01326 D15 -1.98994 -0.00003 0.00000 0.02721 0.02724 -1.96270 D16 2.14934 -0.00003 0.00000 0.02759 0.02764 2.17699 D17 3.10591 0.00001 0.00000 -0.02780 -0.02783 3.07808 D18 -2.71825 -0.00001 0.00000 -0.02932 -0.02938 -2.74763 D19 -1.43178 0.00001 0.00000 -0.00856 -0.00863 -1.44041 D20 2.70751 0.00001 0.00000 -0.00818 -0.00823 2.69928 D21 2.07704 0.00000 0.00000 -0.02578 -0.02574 2.05130 D22 2.53606 -0.00002 0.00000 -0.02730 -0.02729 2.50877 D23 -2.46065 0.00000 0.00000 -0.00655 -0.00653 -2.46718 D24 1.67864 0.00000 0.00000 -0.00617 -0.00613 1.67250 D25 -0.62280 0.00000 0.00000 -0.01366 -0.01370 -0.63650 D26 3.10504 -0.00008 0.00000 -0.00898 -0.00908 3.09597 D27 1.17786 0.00000 0.00000 -0.02104 -0.02113 1.15673 D28 2.87241 0.00002 0.00000 -0.01103 -0.01100 2.86141 D29 0.31707 -0.00005 0.00000 -0.00636 -0.00637 0.31070 D30 -1.61012 0.00002 0.00000 -0.01841 -0.01842 -1.62854 D31 -1.38331 0.00001 0.00000 -0.02341 -0.02344 -1.40675 D32 2.34453 -0.00006 0.00000 -0.01873 -0.01881 2.32572 D33 0.41734 0.00001 0.00000 -0.03079 -0.03086 0.38648 D34 -1.73803 0.00002 0.00000 -0.02817 -0.02815 -1.76618 D35 1.98981 -0.00005 0.00000 -0.02349 -0.02352 1.96629 D36 0.06262 0.00002 0.00000 -0.03555 -0.03557 0.02705 D37 -1.43090 -0.00004 0.00000 -0.01115 -0.01119 -1.44209 D38 -2.45976 -0.00002 0.00000 -0.00866 -0.00862 -2.46838 D39 -1.99060 0.00002 0.00000 0.02832 0.02837 -1.96223 D40 2.70852 -0.00008 0.00000 -0.01101 -0.01107 2.69745 D41 1.67965 -0.00006 0.00000 -0.00852 -0.00850 1.67115 D42 2.14881 -0.00002 0.00000 0.02846 0.02849 2.17730 D43 3.10644 -0.00007 0.00000 -0.02930 -0.02934 3.07710 D44 2.07758 -0.00005 0.00000 -0.02681 -0.02677 2.05081 D45 2.54674 0.00000 0.00000 0.01017 0.01022 2.55696 D46 -2.71774 -0.00005 0.00000 -0.03059 -0.03064 -2.74838 D47 2.53658 -0.00003 0.00000 -0.02810 -0.02807 2.50851 D48 3.00574 0.00001 0.00000 0.00888 0.00892 3.01466 D49 -2.42019 0.00001 0.00000 0.00274 0.00272 -2.41747 D50 2.41789 0.00001 0.00000 0.00469 0.00465 2.42255 D51 3.13515 0.00000 0.00000 0.02839 0.02838 -3.11966 D52 -1.69230 0.00003 0.00000 -0.02273 -0.02273 -1.71503 D53 -3.13740 0.00003 0.00000 -0.02078 -0.02080 3.12499 D54 -2.42014 0.00002 0.00000 0.00292 0.00293 -2.41722 D55 -3.13689 0.00003 0.00000 -0.02194 -0.02193 3.12437 D56 1.70120 0.00003 0.00000 -0.01998 -0.02000 1.68120 D57 2.41845 0.00002 0.00000 0.00371 0.00373 2.42218 D58 0.90716 -0.00002 0.00000 -0.01829 -0.01829 0.88887 D59 -1.67725 0.00002 0.00000 -0.00238 -0.00241 -1.67966 D60 -2.70547 0.00008 0.00000 -0.00306 -0.00304 -2.70851 D61 -2.16075 0.00000 0.00000 0.02638 0.02635 -2.13440 D62 2.46212 0.00001 0.00000 -0.00290 -0.00290 2.45922 D63 1.43390 0.00007 0.00000 -0.00358 -0.00353 1.43037 D64 1.97862 -0.00002 0.00000 0.02586 0.02586 2.00448 D65 -2.06617 -0.00002 0.00000 -0.02430 -0.02435 -2.09053 D66 -3.09439 0.00004 0.00000 -0.02497 -0.02498 -3.11937 D67 -2.54967 -0.00005 0.00000 0.00446 0.00441 -2.54526 D68 -2.52451 -0.00004 0.00000 -0.02632 -0.02634 -2.55086 D69 2.73045 0.00002 0.00000 -0.02700 -0.02697 2.70349 D70 -3.00801 -0.00007 0.00000 0.00244 0.00242 -3.00559 D71 2.02524 -0.00008 0.00000 0.01865 0.01864 2.04387 D72 -2.54953 -0.00001 0.00000 0.00397 0.00388 -2.54565 D73 -3.00780 -0.00003 0.00000 0.00188 0.00182 -3.00599 D74 -2.16000 -0.00002 0.00000 0.02417 0.02413 -2.13587 D75 1.97961 -0.00002 0.00000 0.02335 0.02330 2.00291 D76 -2.06597 0.00002 0.00000 -0.02442 -0.02446 -2.09043 D77 -2.52425 0.00000 0.00000 -0.02651 -0.02653 -2.55077 D78 -1.67645 0.00001 0.00000 -0.00423 -0.00421 -1.68066 D79 2.46317 0.00002 0.00000 -0.00504 -0.00504 2.45813 D80 -3.09385 -0.00003 0.00000 -0.02653 -0.02652 -3.12037 D81 2.73106 -0.00005 0.00000 -0.02862 -0.02858 2.70248 D82 -2.70433 -0.00004 0.00000 -0.00633 -0.00626 -2.71059 D83 1.43529 -0.00004 0.00000 -0.00715 -0.00709 1.42819 D84 2.03217 0.00002 0.00000 -0.01732 -0.01734 2.01483 D85 0.89979 0.00000 0.00000 0.01624 0.01625 0.91605 D86 -0.40376 0.00000 0.00000 -0.03405 -0.03391 -0.43767 D87 -0.04707 0.00001 0.00000 -0.03923 -0.03914 -0.08621 D88 1.61802 0.00001 0.00000 -0.02446 -0.02441 1.59362 D89 -1.16795 -0.00002 0.00000 -0.02656 -0.02641 -1.19437 D90 -2.33667 -0.00003 0.00000 -0.01452 -0.01440 -2.35108 D91 -1.97998 -0.00002 0.00000 -0.01970 -0.01964 -1.99962 D92 -0.31488 -0.00002 0.00000 -0.00493 -0.00490 -0.31979 D93 -3.10086 -0.00005 0.00000 -0.00702 -0.00691 -3.10777 D94 1.39559 -0.00003 0.00000 -0.02650 -0.02645 1.36915 D95 1.75229 -0.00002 0.00000 -0.03167 -0.03168 1.72060 D96 -2.86580 -0.00002 0.00000 -0.01691 -0.01694 -2.88275 D97 0.63140 -0.00005 0.00000 -0.01900 -0.01895 0.61245 D98 0.41826 0.00001 0.00000 -0.03304 -0.03318 0.38508 D99 -1.38385 0.00001 0.00000 -0.02207 -0.02211 -1.40596 D100 2.34378 0.00000 0.00000 -0.01638 -0.01648 2.32730 D101 0.06382 -0.00003 0.00000 -0.03845 -0.03855 0.02527 D102 -1.73829 -0.00003 0.00000 -0.02748 -0.02748 -1.76577 D103 1.98934 -0.00003 0.00000 -0.02179 -0.02185 1.96749 D104 1.17837 0.00001 0.00000 -0.02268 -0.02279 1.15557 D105 -0.62374 0.00001 0.00000 -0.01171 -0.01173 -0.63547 D106 3.10389 0.00000 0.00000 -0.00602 -0.00610 3.09780 D107 -1.60771 -0.00002 0.00000 -0.02434 -0.02438 -1.63210 D108 2.87337 -0.00002 0.00000 -0.01337 -0.01332 2.86005 D109 0.31781 -0.00002 0.00000 -0.00768 -0.00769 0.31013 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.054208 0.001800 NO RMS Displacement 0.010745 0.001200 NO Predicted change in Energy=-1.869524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872266 0.278808 0.111627 2 6 0 -2.126135 0.813729 0.379385 3 1 0 -0.005903 0.726477 0.566376 4 1 0 -0.681411 -0.147854 -0.856603 5 1 0 -2.235709 1.444414 1.244049 6 6 0 -3.268226 0.233352 -0.162276 7 1 0 -3.221345 -0.175152 -1.154729 8 1 0 -4.230592 0.640070 0.093880 9 6 0 -0.955241 -1.473595 1.118824 10 6 0 -2.083614 -2.060533 0.562412 11 1 0 0.014299 -1.878742 0.888178 12 1 0 -1.023442 -1.043912 2.101001 13 1 0 -1.954427 -2.693090 -0.298209 14 6 0 -3.346022 -1.536193 0.808830 15 1 0 -3.556115 -1.130414 1.780869 16 1 0 -4.199110 -1.986225 0.332165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389253 0.000000 3 H 1.076006 2.130250 0.000000 4 H 1.075144 2.130619 1.801565 0.000000 5 H 2.121319 1.075831 2.438587 3.060049 0.000000 6 C 2.411994 1.390901 3.378884 2.705369 2.123797 7 H 2.707011 2.128585 3.756887 2.557516 3.057549 8 H 3.377747 2.130823 4.251907 3.757782 2.439142 9 C 2.022931 2.673877 2.459016 2.394762 3.189052 10 C 2.672656 2.880398 3.476252 2.763715 3.573852 11 H 2.458466 3.477029 2.625097 2.554260 4.028963 12 H 2.393753 2.762376 2.554356 3.109232 2.897537 13 H 3.189235 3.575807 4.029602 2.900103 4.424547 14 C 3.146393 2.682290 4.041640 3.435302 3.210331 15 H 3.460538 2.790823 4.186531 4.023133 2.943023 16 H 4.030745 3.484135 4.999659 4.143306 4.056570 6 7 8 9 10 6 C 0.000000 7 H 1.074261 0.000000 8 H 1.075725 1.800608 0.000000 9 C 3.147187 3.462690 4.030634 0.000000 10 C 2.681490 2.792430 3.481708 1.388278 0.000000 11 H 4.042198 4.188684 4.999442 1.075802 2.130824 12 H 3.434076 4.023095 4.141272 1.074221 2.127144 13 H 3.210702 2.945967 4.055196 2.119793 1.075865 14 C 2.019997 2.392392 2.455552 2.411606 1.389002 15 H 2.391349 3.105210 2.536821 2.705664 2.125563 16 H 2.457141 2.539068 2.637271 3.377026 2.129285 11 12 13 14 15 11 H 0.000000 12 H 1.801330 0.000000 13 H 2.438556 3.056588 0.000000 14 C 3.378667 2.703039 2.121434 0.000000 15 H 3.755629 2.554290 3.054492 1.074083 0.000000 16 H 4.251296 3.755210 2.436315 1.075871 1.801276 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 0.975010 1.204340 0.267279 2 6 0 1.413567 0.004598 -0.278898 3 1 0 1.300195 2.129335 -0.175925 4 1 0 0.809612 1.266880 1.327782 5 1 0 1.803286 0.014843 -1.281608 6 6 0 0.979668 -1.207567 0.247405 7 1 0 0.836726 -1.290423 1.308884 8 1 0 1.299703 -2.122350 -0.219429 9 6 0 -0.976233 1.203897 -0.266481 10 6 0 -1.412616 0.003411 0.277321 11 1 0 -1.301157 2.128921 0.176355 12 1 0 -0.810383 1.264835 -1.326071 13 1 0 -1.805001 0.013076 1.279033 14 6 0 -0.978954 -1.207628 -0.246749 15 1 0 -0.834889 -1.289274 -1.307991 16 1 0 -1.300749 -2.122153 0.219714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913094 4.0305008 2.4711876 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 231.7313324939 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) = -231.619288104 A.U. after 11 cycles Convg = 0.4265D-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 0.000031026 0.000780147 -0.000024829 2 6 -0.000072415 -0.001229359 -0.001062833 3 1 0.000013247 -0.000118525 0.000176430 4 1 -0.000474865 0.000535281 0.000553837 5 1 -0.000023332 0.000018611 -0.000110020 6 6 0.000497790 -0.000257226 0.000560735 7 1 0.000184568 -0.000156882 0.000050462 8 1 -0.000182997 0.000224209 -0.000042186 9 6 0.000127752 -0.000137916 0.000180347 10 6 0.000723763 -0.000456755 -0.000447219 11 1 0.000024235 -0.000095441 -0.000192287 12 1 -0.000000303 -0.000195105 0.000034170 13 1 -0.000021003 -0.000009429 -0.000021829 14 6 -0.000561028 0.000915757 0.000192084 15 1 -0.000150565 0.000252282 0.000086974 16 1 -0.000115873 -0.000069649 0.000066166 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229359 RMS 0.000390050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000666278 RMS 0.000107414 Search for a saddle point. Step number 16 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 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02336 0.00154 0.00549 0.00713 0.00756 Eigenvalues --- 0.00836 0.00891 0.00916 0.01119 0.01139 Eigenvalues --- 0.01188 0.01200 0.01291 0.01357 0.01491 Eigenvalues --- 0.01612 0.01742 0.01914 0.02035 0.02603 Eigenvalues --- 0.03131 0.03475 0.03680 0.04620 0.05772 Eigenvalues --- 0.06086 0.06154 0.07645 0.18114 0.23140 Eigenvalues --- 0.23749 0.26301 0.26633 0.27497 0.28509 Eigenvalues --- 0.29344 0.31545 0.31790 0.32017 0.33847 Eigenvalues --- 0.39059 0.39103 Eigenvectors required to have negative eigenvalues: R4 R21 R23 R26 R6 1 -0.31004 0.30794 0.20875 0.18910 -0.17887 R15 R25 R16 R7 R22 1 -0.17378 0.16320 -0.16080 -0.15514 0.12974 RFO step: Lambda0=5.458940509D-06 Lambda=-7.22528664D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00801420 RMS(Int)= 0.00008923 Iteration 2 RMS(Cart)= 0.00004532 RMS(Int)= 0.00004700 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62531 -0.00042 0.00000 -0.00019 -0.00008 2.62523 R2 2.03336 -0.00001 0.00000 -0.00006 -0.00003 2.03333 R3 2.03173 -0.00048 0.00000 -0.00167 -0.00166 2.03007 R4 3.82279 0.00013 0.00000 -0.00421 -0.00423 3.81856 R5 5.05059 0.00004 0.00000 0.00772 0.00764 5.05823 R6 4.64583 0.00015 0.00000 -0.00235 -0.00230 4.64352 R7 4.52354 0.00012 0.00000 -0.00277 -0.00273 4.52081 R8 2.03303 -0.00008 0.00000 0.00003 0.00003 2.03306 R9 2.62842 -0.00041 0.00000 -0.00310 -0.00300 2.62542 R10 5.05289 -0.00006 0.00000 0.00548 0.00539 5.05829 R11 5.44316 -0.00012 0.00000 -0.00258 -0.00258 5.44059 R12 5.22013 0.00007 0.00000 0.02650 0.02644 5.24658 R13 5.06879 -0.00017 0.00000 -0.01011 -0.01018 5.05861 R14 5.27389 0.00003 0.00000 -0.02527 -0.02530 5.24859 R15 4.64687 0.00002 0.00000 -0.00335 -0.00332 4.64355 R16 4.52544 -0.00004 0.00000 -0.00437 -0.00433 4.52111 R17 5.22266 -0.00017 0.00000 0.02430 0.02424 5.24691 R18 2.03006 0.00005 0.00000 -0.00010 -0.00008 2.02998 R19 2.03282 0.00024 0.00000 0.00048 0.00050 2.03332 R20 5.06728 0.00003 0.00000 -0.00848 -0.00854 5.05874 R21 3.81724 -0.00014 0.00000 0.00064 0.00064 3.81788 R22 4.51899 -0.00005 0.00000 0.00157 0.00160 4.52059 R23 4.64332 0.00003 0.00000 -0.00029 -0.00026 4.64306 R24 5.27693 -0.00009 0.00000 -0.02796 -0.02801 5.24892 R25 4.52097 -0.00010 0.00000 -0.00029 -0.00025 4.52071 R26 4.64032 -0.00005 0.00000 0.00271 0.00275 4.64307 R27 2.62347 0.00009 0.00000 0.00159 0.00170 2.62517 R28 2.03297 0.00001 0.00000 0.00032 0.00034 2.03332 R29 2.02998 -0.00009 0.00000 -0.00002 0.00000 2.02998 R30 2.03309 0.00002 0.00000 -0.00003 -0.00003 2.03306 R31 2.62483 0.00067 0.00000 0.00042 0.00051 2.62535 R32 2.02972 0.00005 0.00000 0.00029 0.00030 2.03002 R33 2.03310 0.00008 0.00000 0.00021 0.00024 2.03334 A1 2.07722 0.00011 0.00000 -0.00020 -0.00021 2.07701 A2 2.07898 -0.00028 0.00000 -0.00407 -0.00403 2.07495 A3 2.21744 0.00004 0.00000 0.00483 0.00463 2.22207 A4 1.98534 0.00013 0.00000 0.00128 0.00125 1.98659 A5 2.28870 -0.00003 0.00000 -0.00111 -0.00118 2.28752 A6 1.51203 -0.00005 0.00000 0.00742 0.00748 1.51952 A7 1.50025 0.00001 0.00000 -0.00728 -0.00723 1.49302 A8 1.44262 0.00011 0.00000 -0.00681 -0.00676 1.43586 A9 2.14165 0.00004 0.00000 -0.00068 -0.00075 2.14090 A10 0.85266 0.00000 0.00000 -0.00100 -0.00097 0.85169 A11 0.85998 -0.00003 0.00000 -0.00071 -0.00067 0.85930 A12 0.76024 -0.00002 0.00000 0.00050 0.00050 0.76074 A13 2.06298 -0.00009 0.00000 -0.00027 -0.00023 2.06275 A14 2.10061 0.00020 0.00000 0.00269 0.00261 2.10322 A15 1.67498 0.00022 0.00000 0.00447 0.00439 1.67937 A16 1.86608 0.00019 0.00000 0.00050 0.00038 1.86646 A17 2.06460 -0.00009 0.00000 -0.00181 -0.00178 2.06281 A18 1.90056 -0.00001 0.00000 0.00874 0.00873 1.90929 A19 2.13579 0.00002 0.00000 0.00183 0.00180 2.13760 A20 1.50473 0.00001 0.00000 0.01008 0.01011 1.51483 A21 1.91621 -0.00008 0.00000 -0.00632 -0.00633 1.90988 A22 1.52336 -0.00009 0.00000 -0.00786 -0.00784 1.51552 A23 1.68134 0.00010 0.00000 -0.00175 -0.00181 1.67953 A24 1.86490 0.00002 0.00000 0.00158 0.00149 1.86639 A25 0.93408 0.00014 0.00000 0.00076 0.00079 0.93487 A26 1.03513 0.00015 0.00000 0.00235 0.00237 1.03751 A27 0.77196 -0.00001 0.00000 -0.00152 -0.00150 0.77047 A28 0.76774 0.00015 0.00000 0.00254 0.00256 0.77030 A29 1.03865 0.00006 0.00000 -0.00096 -0.00095 1.03770 A30 0.95587 0.00008 0.00000 0.00064 0.00067 0.95653 A31 2.07443 -0.00006 0.00000 0.00019 0.00021 2.07464 A32 2.07612 0.00003 0.00000 0.00087 0.00086 2.07698 A33 2.22640 0.00013 0.00000 -0.00377 -0.00392 2.22248 A34 1.98538 -0.00002 0.00000 0.00118 0.00118 1.98656 A35 2.14015 0.00001 0.00000 0.00092 0.00084 2.14099 A36 1.42926 -0.00001 0.00000 0.00617 0.00622 1.43548 A37 2.28405 0.00013 0.00000 0.00350 0.00344 2.28749 A38 1.48512 -0.00005 0.00000 0.00746 0.00750 1.49262 A39 1.52547 -0.00005 0.00000 -0.00545 -0.00539 1.52008 A40 0.85757 0.00017 0.00000 0.00162 0.00165 0.85922 A41 0.85029 0.00014 0.00000 0.00133 0.00136 0.85165 A42 0.76082 0.00002 0.00000 0.00000 0.00000 0.76082 A43 0.85207 -0.00005 0.00000 -0.00047 -0.00044 0.85163 A44 0.86109 -0.00024 0.00000 -0.00181 -0.00177 0.85932 A45 2.28831 -0.00008 0.00000 -0.00070 -0.00079 2.28752 A46 0.76009 -0.00006 0.00000 0.00066 0.00065 0.76075 A47 2.21681 -0.00007 0.00000 0.00541 0.00524 2.22205 A48 1.51161 0.00001 0.00000 0.00783 0.00790 1.51951 A49 1.44249 0.00006 0.00000 -0.00687 -0.00682 1.43568 A50 1.49932 0.00013 0.00000 -0.00631 -0.00625 1.49307 A51 2.14128 -0.00007 0.00000 -0.00047 -0.00054 2.14073 A52 2.07986 0.00000 0.00000 -0.00263 -0.00263 2.07722 A53 2.07597 -0.00006 0.00000 -0.00111 -0.00108 2.07489 A54 1.98655 0.00008 0.00000 0.00000 -0.00003 1.98652 A55 0.93462 -0.00011 0.00000 0.00023 0.00026 0.93488 A56 1.03558 -0.00007 0.00000 0.00191 0.00193 1.03751 A57 1.90211 0.00002 0.00000 0.00734 0.00733 1.90944 A58 1.68246 -0.00013 0.00000 -0.00289 -0.00296 1.67950 A59 0.77313 -0.00020 0.00000 -0.00267 -0.00265 0.77048 A60 0.76868 -0.00006 0.00000 0.00159 0.00161 0.77030 A61 2.13843 -0.00006 0.00000 -0.00065 -0.00068 2.13776 A62 1.03950 -0.00019 0.00000 -0.00181 -0.00179 1.03771 A63 0.95662 -0.00014 0.00000 -0.00011 -0.00007 0.95655 A64 1.50601 0.00011 0.00000 0.00895 0.00897 1.51497 A65 1.86602 -0.00021 0.00000 0.00043 0.00033 1.86635 A66 1.67671 -0.00006 0.00000 0.00277 0.00270 1.67941 A67 1.91753 0.00001 0.00000 -0.00752 -0.00753 1.90999 A68 1.86728 -0.00003 0.00000 -0.00070 -0.00080 1.86648 A69 1.52477 0.00000 0.00000 -0.00913 -0.00911 1.51566 A70 2.06188 0.00003 0.00000 0.00086 0.00090 2.06278 A71 2.10367 -0.00009 0.00000 -0.00034 -0.00043 2.10324 A72 2.06348 0.00005 0.00000 -0.00071 -0.00068 2.06281 A73 0.85858 -0.00006 0.00000 0.00064 0.00067 0.85925 A74 0.85101 -0.00001 0.00000 0.00064 0.00066 0.85166 A75 2.28650 -0.00002 0.00000 0.00108 0.00103 2.28753 A76 0.76064 0.00007 0.00000 0.00015 0.00015 0.76080 A77 2.13891 0.00005 0.00000 0.00204 0.00197 2.14088 A78 1.48635 0.00005 0.00000 0.00624 0.00628 1.49264 A79 2.22724 -0.00008 0.00000 -0.00453 -0.00468 2.22257 A80 1.42853 -0.00001 0.00000 0.00683 0.00687 1.43540 A81 1.52687 0.00003 0.00000 -0.00685 -0.00679 1.52007 A82 2.07252 0.00007 0.00000 0.00204 0.00207 2.07459 A83 2.07619 0.00000 0.00000 0.00084 0.00084 2.07703 A84 1.98656 -0.00003 0.00000 0.00001 -0.00001 1.98655 D1 -0.32322 0.00007 0.00000 0.00767 0.00768 -0.31555 D2 -3.10882 0.00002 0.00000 0.00613 0.00619 -3.10263 D3 -2.35224 0.00005 0.00000 0.01243 0.01250 -2.33975 D4 -2.00109 0.00009 0.00000 0.01685 0.01688 -1.98421 D5 -2.88423 0.00009 0.00000 0.01282 0.01280 -2.87144 D6 0.61336 0.00005 0.00000 0.01129 0.01130 0.62466 D7 1.36993 0.00008 0.00000 0.01758 0.01761 1.38755 D8 1.72109 0.00012 0.00000 0.02200 0.02200 1.74309 D9 1.58874 0.00014 0.00000 0.02286 0.02289 1.61162 D10 -1.19686 0.00010 0.00000 0.02133 0.02140 -1.17546 D11 -0.44028 0.00013 0.00000 0.02762 0.02771 -0.41258 D12 -0.08913 0.00017 0.00000 0.03204 0.03209 -0.05703 D13 2.55578 0.00005 0.00000 -0.00600 -0.00597 2.54982 D14 3.01326 0.00008 0.00000 -0.00464 -0.00462 3.00863 D15 -1.96270 0.00003 0.00000 -0.02046 -0.02044 -1.98314 D16 2.17699 0.00003 0.00000 -0.02089 -0.02086 2.15613 D17 3.07808 0.00000 0.00000 0.02053 0.02051 3.09858 D18 -2.74763 0.00003 0.00000 0.02188 0.02185 -2.72578 D19 -1.44041 -0.00002 0.00000 0.00607 0.00603 -1.43437 D20 2.69928 -0.00002 0.00000 0.00564 0.00561 2.70489 D21 2.05130 0.00001 0.00000 0.01898 0.01901 2.07030 D22 2.50877 0.00005 0.00000 0.02034 0.02035 2.52912 D23 -2.46718 -0.00001 0.00000 0.00452 0.00453 -2.46265 D24 1.67250 -0.00001 0.00000 0.00410 0.00411 1.67661 D25 -0.63650 0.00004 0.00000 0.01091 0.01089 -0.62561 D26 3.09597 0.00013 0.00000 0.00645 0.00640 3.10237 D27 1.15673 0.00006 0.00000 0.01732 0.01727 1.17400 D28 2.86141 -0.00001 0.00000 0.00906 0.00908 2.87050 D29 0.31070 0.00009 0.00000 0.00461 0.00460 0.31529 D30 -1.62854 0.00002 0.00000 0.01547 0.01547 -1.61307 D31 -1.40675 0.00001 0.00000 0.01771 0.01769 -1.38906 D32 2.32572 0.00010 0.00000 0.01325 0.01320 2.33892 D33 0.38648 0.00003 0.00000 0.02411 0.02407 0.41055 D34 -1.76618 -0.00001 0.00000 0.02130 0.02131 -1.74487 D35 1.96629 0.00008 0.00000 0.01684 0.01682 1.98311 D36 0.02705 0.00001 0.00000 0.02771 0.02770 0.05475 D37 -1.44209 0.00009 0.00000 0.00776 0.00774 -1.43435 D38 -2.46838 0.00003 0.00000 0.00570 0.00572 -2.46266 D39 -1.96223 -0.00004 0.00000 -0.02072 -0.02070 -1.98293 D40 2.69745 0.00015 0.00000 0.00753 0.00750 2.70495 D41 1.67115 0.00009 0.00000 0.00547 0.00548 1.67664 D42 2.17730 0.00002 0.00000 -0.02095 -0.02093 2.15637 D43 3.07710 0.00015 0.00000 0.02157 0.02155 3.09865 D44 2.05081 0.00009 0.00000 0.01951 0.01953 2.07034 D45 2.55696 0.00002 0.00000 -0.00691 -0.00688 2.55007 D46 -2.74838 0.00012 0.00000 0.02274 0.02271 -2.72568 D47 2.50851 0.00006 0.00000 0.02068 0.02069 2.52920 D48 3.01466 -0.00001 0.00000 -0.00575 -0.00573 3.00893 D49 -2.41747 -0.00001 0.00000 -0.00200 -0.00201 -2.41948 D50 2.42255 -0.00001 0.00000 -0.00282 -0.00284 2.41971 D51 -3.11966 -0.00001 0.00000 -0.02113 -0.02114 -3.14080 D52 -1.71503 -0.00005 0.00000 0.01682 0.01682 -1.69821 D53 3.12499 -0.00005 0.00000 0.01601 0.01600 3.14099 D54 -2.41722 -0.00005 0.00000 -0.00231 -0.00230 -2.41952 D55 3.12437 -0.00005 0.00000 0.01664 0.01664 3.14101 D56 1.68120 -0.00005 0.00000 0.01582 0.01582 1.69702 D57 2.42218 -0.00005 0.00000 -0.00249 -0.00248 2.41969 D58 0.88887 0.00002 0.00000 0.01366 0.01366 0.90252 D59 -1.67966 -0.00001 0.00000 0.00280 0.00278 -1.67689 D60 -2.70851 -0.00014 0.00000 0.00321 0.00322 -2.70529 D61 -2.13440 -0.00002 0.00000 -0.02031 -0.02033 -2.15473 D62 2.45922 0.00001 0.00000 0.00313 0.00313 2.46235 D63 1.43037 -0.00012 0.00000 0.00355 0.00357 1.43395 D64 2.00448 0.00000 0.00000 -0.01998 -0.01997 1.98451 D65 -2.09053 0.00008 0.00000 0.01876 0.01873 -2.07180 D66 -3.11937 -0.00004 0.00000 0.01917 0.01917 -3.10020 D67 -2.54526 0.00007 0.00000 -0.00435 -0.00438 -2.54964 D68 -2.55086 0.00011 0.00000 0.02016 0.02015 -2.53071 D69 2.70349 -0.00002 0.00000 0.02057 0.02059 2.72407 D70 -3.00559 0.00010 0.00000 -0.00295 -0.00296 -3.00855 D71 2.04387 0.00012 0.00000 -0.01409 -0.01410 2.02978 D72 -2.54565 0.00000 0.00000 -0.00383 -0.00388 -2.54953 D73 -3.00599 0.00004 0.00000 -0.00241 -0.00244 -3.00843 D74 -2.13587 0.00002 0.00000 -0.01874 -0.01876 -2.15463 D75 2.00291 0.00001 0.00000 -0.01837 -0.01840 1.98451 D76 -2.09043 -0.00003 0.00000 0.01873 0.01870 -2.07173 D77 -2.55077 0.00000 0.00000 0.02015 0.02014 -2.53063 D78 -1.68066 -0.00002 0.00000 0.00383 0.00383 -1.67683 D79 2.45813 -0.00003 0.00000 0.00419 0.00419 2.46231 D80 -3.12037 0.00010 0.00000 0.02018 0.02019 -3.10018 D81 2.70248 0.00013 0.00000 0.02160 0.02162 2.72410 D82 -2.71059 0.00011 0.00000 0.00528 0.00531 -2.70528 D83 1.42819 0.00010 0.00000 0.00564 0.00567 1.43386 D84 2.01483 0.00000 0.00000 0.01395 0.01394 2.02877 D85 0.91605 -0.00001 0.00000 -0.01275 -0.01274 0.90330 D86 -0.43767 0.00003 0.00000 0.02516 0.02523 -0.41244 D87 -0.08621 0.00002 0.00000 0.02925 0.02929 -0.05692 D88 1.59362 0.00002 0.00000 0.01829 0.01831 1.61193 D89 -1.19437 0.00005 0.00000 0.01901 0.01908 -1.17528 D90 -2.35108 0.00008 0.00000 0.01122 0.01128 -2.33980 D91 -1.99962 0.00007 0.00000 0.01531 0.01534 -1.98428 D92 -0.31979 0.00007 0.00000 0.00434 0.00436 -0.31543 D93 -3.10777 0.00010 0.00000 0.00507 0.00513 -3.10264 D94 1.36915 0.00002 0.00000 0.01819 0.01821 1.38736 D95 1.72060 0.00001 0.00000 0.02228 0.02227 1.74288 D96 -2.88275 0.00001 0.00000 0.01131 0.01129 -2.87146 D97 0.61245 0.00004 0.00000 0.01204 0.01206 0.62451 D98 0.38508 0.00001 0.00000 0.02550 0.02543 0.41051 D99 -1.40596 0.00003 0.00000 0.01699 0.01697 -1.38899 D100 2.32730 -0.00002 0.00000 0.01175 0.01169 2.33899 D101 0.02527 0.00008 0.00000 0.02949 0.02944 0.05471 D102 -1.76577 0.00010 0.00000 0.02098 0.02097 -1.74480 D103 1.96749 0.00005 0.00000 0.01573 0.01570 1.98319 D104 1.15557 0.00001 0.00000 0.01844 0.01838 1.17395 D105 -0.63547 0.00003 0.00000 0.00993 0.00991 -0.62556 D106 3.09780 -0.00002 0.00000 0.00469 0.00464 3.10243 D107 -1.63210 0.00005 0.00000 0.01886 0.01884 -1.61326 D108 2.86005 0.00006 0.00000 0.01034 0.01037 2.87042 D109 0.31013 0.00002 0.00000 0.00510 0.00510 0.31522 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.039900 0.001800 NO RMS Displacement 0.008014 0.001200 NO Predicted change in Energy=-3.454809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871849 0.282950 0.120991 2 6 0 -2.130387 0.812110 0.377853 3 1 0 -0.012115 0.731904 0.586879 4 1 0 -0.671963 -0.133158 -0.849033 5 1 0 -2.249495 1.444405 1.240099 6 6 0 -3.265986 0.228742 -0.170133 7 1 0 -3.208903 -0.189706 -1.157851 8 1 0 -4.231409 0.636270 0.074056 9 6 0 -0.952413 -1.477175 1.110272 10 6 0 -2.087449 -2.060731 0.561662 11 1 0 0.013335 -1.884510 0.867064 12 1 0 -1.010214 -1.057702 2.097514 13 1 0 -1.967634 -2.693151 -0.300396 14 6 0 -3.346314 -1.531787 0.817709 15 1 0 -3.546802 -1.116510 1.787936 16 1 0 -4.205660 -1.980813 0.351161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389211 0.000000 3 H 1.075990 2.130071 0.000000 4 H 1.074266 2.127388 1.801548 0.000000 5 H 2.121152 1.075849 2.437257 3.056432 0.000000 6 C 2.412382 1.389314 3.378449 2.705703 2.121284 7 H 2.705672 2.127255 3.756714 2.556292 3.056295 8 H 3.378414 2.130142 4.251421 3.756829 2.437360 9 C 2.020695 2.676730 2.457261 2.392469 3.199203 10 C 2.676698 2.879035 3.479433 2.776544 3.573864 11 H 2.457246 3.479459 2.631497 2.545949 4.042428 12 H 2.392308 2.776368 2.545763 3.106659 2.920876 13 H 3.199295 3.573984 4.042563 2.921186 4.424018 14 C 3.146691 2.676902 4.036640 3.447657 3.199866 15 H 3.448560 2.777434 4.165715 4.023094 2.922570 16 H 4.036322 3.479639 5.000022 4.164289 4.043378 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.075987 1.801485 0.000000 9 C 3.146778 3.448724 4.036361 0.000000 10 C 2.676968 2.777609 3.479675 1.389179 0.000000 11 H 4.036776 4.165988 5.000105 1.075984 2.130168 12 H 3.447560 4.023064 4.164135 1.074218 2.127286 13 H 3.200023 2.922878 4.043506 2.121145 1.075851 14 C 2.020333 2.392258 2.457007 2.412330 1.389274 15 H 2.392194 3.106574 2.545252 2.705580 2.127208 16 H 2.457004 2.545330 2.631839 3.378390 2.130144 11 12 13 14 15 11 H 0.000000 12 H 1.801464 0.000000 13 H 2.437437 3.056357 0.000000 14 C 3.378474 2.705554 2.121245 0.000000 15 H 3.756648 2.556086 3.056256 1.074240 0.000000 16 H 4.251511 3.756695 2.437358 1.075996 1.801509 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 0.976683 1.206411 0.257141 2 6 0 1.412486 0.000595 -0.277638 3 1 0 1.300124 2.126208 -0.197957 4 1 0 0.822057 1.277984 1.317809 5 1 0 1.804258 0.001102 -1.279619 6 6 0 0.977489 -1.205970 0.256375 7 1 0 0.823860 -1.278307 1.317086 8 1 0 1.301388 -2.125212 -0.199511 9 6 0 -0.977481 1.205800 -0.257107 10 6 0 -1.412496 -0.000286 0.277622 11 1 0 -1.301439 2.125489 0.197829 12 1 0 -0.822746 1.277391 -1.317709 13 1 0 -1.804431 -0.000070 1.279540 14 6 0 -0.976698 -1.206529 -0.256362 15 1 0 -0.822933 -1.278695 -1.317088 16 1 0 -1.300038 -2.126022 0.199435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907134 4.0336168 2.4715951 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 231.7592385827 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) = -231.619322438 A.U. after 11 cycles Convg = 0.2596D-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 -0.000005784 0.000053999 -0.000018134 2 6 0.000022463 -0.000005163 0.000008678 3 1 0.000008018 -0.000005954 -0.000005079 4 1 -0.000010817 0.000009705 0.000021942 5 1 -0.000001802 0.000000041 0.000002836 6 6 0.000002688 -0.000052141 0.000027324 7 1 -0.000005153 -0.000018444 -0.000016213 8 1 -0.000004645 0.000006828 -0.000013063 9 6 0.000009387 -0.000023397 0.000009786 10 6 0.000040346 -0.000036793 -0.000037730 11 1 -0.000001541 -0.000008259 -0.000005391 12 1 -0.000005391 -0.000001193 0.000013449 13 1 0.000001887 0.000003663 -0.000005541 14 6 -0.000037280 0.000074713 0.000003015 15 1 -0.000012726 0.000009454 -0.000000240 16 1 0.000000350 -0.000007060 0.000014363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074713 RMS 0.000021428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036232 RMS 0.000005019 Search for a saddle point. Step number 17 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 7 8 9 10 11 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02401 0.00156 0.00544 0.00660 0.00742 Eigenvalues --- 0.00824 0.00887 0.00921 0.01121 0.01146 Eigenvalues --- 0.01193 0.01200 0.01292 0.01364 0.01507 Eigenvalues --- 0.01617 0.01773 0.01926 0.02045 0.02593 Eigenvalues --- 0.03138 0.03473 0.03674 0.04618 0.05793 Eigenvalues --- 0.06091 0.06179 0.07717 0.18118 0.23130 Eigenvalues --- 0.23773 0.26292 0.26643 0.27484 0.28517 Eigenvalues --- 0.29342 0.31543 0.31793 0.32013 0.33846 Eigenvalues --- 0.39061 0.39104 Eigenvectors required to have negative eigenvalues: R4 R21 R23 R26 R6 1 -0.31310 0.30488 0.20545 0.18869 -0.18159 R15 R16 R25 R7 R22 1 -0.17552 -0.16018 0.15969 -0.15151 0.13196 RFO step: Lambda0=5.405219958D-08 Lambda=-1.34060429D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032355 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 -0.00001 0.00000 0.00013 0.00013 2.62535 R2 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R3 2.03007 -0.00001 0.00000 -0.00005 -0.00005 2.03002 R4 3.81856 0.00001 0.00000 -0.00052 -0.00052 3.81804 R5 5.05823 0.00001 0.00000 0.00021 0.00021 5.05844 R6 4.64352 0.00001 0.00000 -0.00013 -0.00013 4.64340 R7 4.52081 0.00001 0.00000 -0.00013 -0.00013 4.52067 R8 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R9 2.62542 0.00001 0.00000 -0.00007 -0.00007 2.62535 R10 5.05829 0.00000 0.00000 0.00003 0.00003 5.05832 R11 5.44059 0.00000 0.00000 -0.00002 -0.00002 5.44057 R12 5.24658 0.00000 0.00000 0.00094 0.00094 5.24752 R13 5.05861 0.00000 0.00000 -0.00026 -0.00026 5.05835 R14 5.24859 0.00001 0.00000 -0.00112 -0.00112 5.24747 R15 4.64355 0.00000 0.00000 -0.00028 -0.00028 4.64327 R16 4.52111 0.00000 0.00000 -0.00048 -0.00048 4.52063 R17 5.24691 0.00000 0.00000 0.00076 0.00076 5.24766 R18 2.02998 0.00002 0.00000 0.00005 0.00005 2.03003 R19 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R20 5.05874 0.00000 0.00000 -0.00038 -0.00038 5.05835 R21 3.81788 -0.00002 0.00000 0.00022 0.00022 3.81810 R22 4.52059 -0.00001 0.00000 0.00010 0.00010 4.52069 R23 4.64306 -0.00001 0.00000 0.00038 0.00038 4.64345 R24 5.24892 0.00000 0.00000 -0.00135 -0.00135 5.24757 R25 4.52071 0.00000 0.00000 0.00006 0.00006 4.52077 R26 4.64307 -0.00001 0.00000 0.00015 0.00015 4.64322 R27 2.62517 0.00000 0.00000 0.00016 0.00016 2.62533 R28 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R29 2.02998 0.00001 0.00000 0.00005 0.00005 2.03003 R30 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R31 2.62535 0.00004 0.00000 -0.00003 -0.00003 2.62531 R32 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R33 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 A1 2.07701 0.00000 0.00000 0.00006 0.00006 2.07707 A2 2.07495 0.00000 0.00000 -0.00017 -0.00017 2.07478 A3 2.22207 0.00000 0.00000 0.00018 0.00018 2.22225 A4 1.98659 0.00000 0.00000 -0.00008 -0.00008 1.98651 A5 2.28752 0.00000 0.00000 0.00008 0.00008 2.28760 A6 1.51952 0.00000 0.00000 0.00031 0.00031 1.51983 A7 1.49302 0.00000 0.00000 -0.00008 -0.00008 1.49294 A8 1.43586 0.00000 0.00000 -0.00022 -0.00022 1.43564 A9 2.14090 0.00000 0.00000 -0.00001 -0.00001 2.14089 A10 0.85169 0.00000 0.00000 -0.00002 -0.00002 0.85166 A11 0.85930 0.00000 0.00000 -0.00002 -0.00002 0.85928 A12 0.76074 0.00000 0.00000 0.00003 0.00003 0.76077 A13 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A14 2.10322 0.00000 0.00000 -0.00008 -0.00008 2.10315 A15 1.67937 0.00001 0.00000 0.00008 0.00008 1.67945 A16 1.86646 0.00001 0.00000 -0.00004 -0.00004 1.86642 A17 2.06281 0.00000 0.00000 0.00001 0.00001 2.06282 A18 1.90929 0.00000 0.00000 0.00034 0.00034 1.90964 A19 2.13760 0.00000 0.00000 0.00005 0.00005 2.13764 A20 1.51483 0.00000 0.00000 0.00038 0.00038 1.51521 A21 1.90988 0.00000 0.00000 -0.00029 -0.00029 1.90959 A22 1.51552 0.00000 0.00000 -0.00035 -0.00035 1.51516 A23 1.67953 0.00000 0.00000 -0.00011 -0.00011 1.67942 A24 1.86639 0.00000 0.00000 0.00002 0.00002 1.86640 A25 0.93487 0.00001 0.00000 0.00002 0.00002 0.93489 A26 1.03751 0.00001 0.00000 0.00012 0.00012 1.03762 A27 0.77047 0.00000 0.00000 -0.00007 -0.00007 0.77040 A28 0.77030 0.00001 0.00000 0.00011 0.00011 0.77041 A29 1.03770 0.00000 0.00000 -0.00010 -0.00010 1.03760 A30 0.95653 0.00001 0.00000 -0.00002 -0.00002 0.95652 A31 2.07464 0.00000 0.00000 0.00013 0.00013 2.07477 A32 2.07698 0.00000 0.00000 0.00010 0.00010 2.07708 A33 2.22248 0.00000 0.00000 -0.00024 -0.00024 2.22224 A34 1.98656 -0.00001 0.00000 -0.00003 -0.00003 1.98652 A35 2.14099 0.00000 0.00000 -0.00005 -0.00005 2.14094 A36 1.43548 0.00000 0.00000 0.00022 0.00022 1.43570 A37 2.28749 0.00001 0.00000 0.00006 0.00006 2.28755 A38 1.49262 0.00000 0.00000 0.00028 0.00028 1.49290 A39 1.52008 0.00000 0.00000 -0.00033 -0.00033 1.51975 A40 0.85922 0.00001 0.00000 0.00008 0.00008 0.85930 A41 0.85165 0.00001 0.00000 0.00001 0.00001 0.85166 A42 0.76082 0.00000 0.00000 -0.00005 -0.00005 0.76076 A43 0.85163 0.00000 0.00000 0.00006 0.00006 0.85169 A44 0.85932 -0.00001 0.00000 0.00000 0.00000 0.85932 A45 2.28752 0.00000 0.00000 0.00018 0.00018 2.28770 A46 0.76075 0.00000 0.00000 0.00004 0.00004 0.76078 A47 2.22205 0.00000 0.00000 0.00029 0.00029 2.22234 A48 1.51951 0.00000 0.00000 0.00038 0.00038 1.51989 A49 1.43568 0.00000 0.00000 -0.00002 -0.00002 1.43566 A50 1.49307 0.00000 0.00000 -0.00006 -0.00006 1.49300 A51 2.14073 0.00000 0.00000 0.00018 0.00018 2.14091 A52 2.07722 0.00000 0.00000 -0.00017 -0.00017 2.07705 A53 2.07489 0.00000 0.00000 -0.00019 -0.00019 2.07470 A54 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A55 0.93488 0.00000 0.00000 0.00001 0.00001 0.93489 A56 1.03751 0.00000 0.00000 0.00010 0.00010 1.03761 A57 1.90944 0.00000 0.00000 0.00024 0.00024 1.90967 A58 1.67950 0.00000 0.00000 -0.00007 -0.00007 1.67943 A59 0.77048 -0.00001 0.00000 -0.00007 -0.00007 0.77041 A60 0.77030 0.00001 0.00000 0.00012 0.00012 0.77041 A61 2.13776 0.00000 0.00000 -0.00005 -0.00005 2.13771 A62 1.03771 0.00000 0.00000 -0.00010 -0.00010 1.03761 A63 0.95655 0.00000 0.00000 -0.00002 -0.00002 0.95653 A64 1.51497 0.00000 0.00000 0.00029 0.00029 1.51526 A65 1.86635 -0.00001 0.00000 0.00007 0.00007 1.86641 A66 1.67941 0.00000 0.00000 0.00001 0.00000 1.67942 A67 1.90999 0.00000 0.00000 -0.00036 -0.00036 1.90963 A68 1.86648 0.00001 0.00000 -0.00011 -0.00011 1.86637 A69 1.51566 0.00000 0.00000 -0.00045 -0.00045 1.51522 A70 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A71 2.10324 0.00000 0.00000 -0.00009 -0.00009 2.10315 A72 2.06281 0.00000 0.00000 0.00001 0.00001 2.06282 A73 0.85925 0.00001 0.00000 0.00006 0.00006 0.85931 A74 0.85166 0.00000 0.00000 0.00003 0.00003 0.85170 A75 2.28753 0.00001 0.00000 0.00017 0.00017 2.28770 A76 0.76080 0.00000 0.00000 -0.00001 -0.00001 0.76078 A77 2.14088 0.00001 0.00000 0.00001 0.00001 2.14089 A78 1.49264 0.00000 0.00000 0.00039 0.00039 1.49303 A79 2.22257 0.00000 0.00000 -0.00027 -0.00027 2.22229 A80 1.43540 0.00000 0.00000 0.00025 0.00025 1.43565 A81 1.52007 0.00000 0.00000 -0.00021 -0.00021 1.51986 A82 2.07459 0.00000 0.00000 0.00017 0.00017 2.07476 A83 2.07703 0.00000 0.00000 0.00000 0.00000 2.07703 A84 1.98655 0.00000 0.00000 -0.00003 -0.00003 1.98652 D1 -0.31555 0.00000 0.00000 0.00003 0.00003 -0.31552 D2 -3.10263 0.00000 0.00000 -0.00001 -0.00001 -3.10264 D3 -2.33975 0.00000 0.00000 0.00030 0.00030 -2.33945 D4 -1.98421 0.00000 0.00000 0.00044 0.00044 -1.98376 D5 -2.87144 0.00000 0.00000 0.00039 0.00039 -2.87105 D6 0.62466 0.00000 0.00000 0.00036 0.00036 0.62502 D7 1.38755 0.00000 0.00000 0.00066 0.00066 1.38821 D8 1.74309 0.00000 0.00000 0.00081 0.00081 1.74390 D9 1.61162 0.00000 0.00000 0.00072 0.00072 1.61234 D10 -1.17546 0.00000 0.00000 0.00069 0.00069 -1.17477 D11 -0.41258 0.00000 0.00000 0.00099 0.00099 -0.41159 D12 -0.05703 0.00000 0.00000 0.00113 0.00113 -0.05590 D13 2.54982 0.00000 0.00000 0.00004 0.00004 2.54985 D14 3.00863 0.00001 0.00000 0.00011 0.00011 3.00874 D15 -1.98314 0.00000 0.00000 -0.00058 -0.00058 -1.98372 D16 2.15613 0.00000 0.00000 -0.00064 -0.00064 2.15548 D17 3.09858 0.00000 0.00000 0.00077 0.00077 3.09936 D18 -2.72578 0.00000 0.00000 0.00084 0.00084 -2.72494 D19 -1.43437 0.00000 0.00000 0.00016 0.00016 -1.43422 D20 2.70489 0.00000 0.00000 0.00009 0.00009 2.70499 D21 2.07030 0.00000 0.00000 0.00070 0.00070 2.07101 D22 2.52912 0.00000 0.00000 0.00077 0.00077 2.52990 D23 -2.46265 0.00000 0.00000 0.00009 0.00009 -2.46257 D24 1.67661 0.00000 0.00000 0.00002 0.00002 1.67664 D25 -0.62561 0.00000 0.00000 0.00060 0.00060 -0.62502 D26 3.10237 0.00001 0.00000 0.00025 0.00025 3.10262 D27 1.17400 0.00001 0.00000 0.00086 0.00086 1.17486 D28 2.87050 0.00000 0.00000 0.00055 0.00055 2.87105 D29 0.31529 0.00001 0.00000 0.00020 0.00020 0.31550 D30 -1.61307 0.00000 0.00000 0.00081 0.00081 -1.61226 D31 -1.38906 0.00000 0.00000 0.00089 0.00089 -1.38817 D32 2.33892 0.00001 0.00000 0.00054 0.00054 2.33946 D33 0.41055 0.00001 0.00000 0.00116 0.00116 0.41171 D34 -1.74487 0.00000 0.00000 0.00101 0.00101 -1.74385 D35 1.98311 0.00001 0.00000 0.00067 0.00067 1.98378 D36 0.05475 0.00000 0.00000 0.00128 0.00128 0.05603 D37 -1.43435 0.00000 0.00000 0.00012 0.00012 -1.43423 D38 -2.46266 0.00000 0.00000 0.00010 0.00010 -2.46256 D39 -1.98293 0.00000 0.00000 -0.00078 -0.00078 -1.98371 D40 2.70495 0.00000 0.00000 0.00004 0.00004 2.70499 D41 1.67664 0.00000 0.00000 0.00002 0.00002 1.67666 D42 2.15637 0.00000 0.00000 -0.00086 -0.00086 2.15551 D43 3.09865 0.00000 0.00000 0.00072 0.00072 3.09937 D44 2.07034 0.00000 0.00000 0.00070 0.00070 2.07104 D45 2.55007 0.00000 0.00000 -0.00018 -0.00018 2.54989 D46 -2.72568 0.00000 0.00000 0.00075 0.00075 -2.72492 D47 2.52920 0.00000 0.00000 0.00073 0.00073 2.52993 D48 3.00893 0.00000 0.00000 -0.00015 -0.00015 3.00878 D49 -2.41948 0.00000 0.00000 -0.00016 -0.00016 -2.41964 D50 2.41971 0.00000 0.00000 -0.00008 -0.00008 2.41963 D51 -3.14080 0.00000 0.00000 -0.00086 -0.00086 3.14153 D52 -1.69821 0.00000 0.00000 0.00056 0.00056 -1.69765 D53 3.14099 -0.00001 0.00000 0.00064 0.00064 -3.14156 D54 -2.41952 0.00000 0.00000 -0.00014 -0.00014 -2.41966 D55 3.14101 0.00000 0.00000 0.00063 0.00063 -3.14155 D56 1.69702 -0.00001 0.00000 0.00071 0.00071 1.69772 D57 2.41969 0.00000 0.00000 -0.00007 -0.00007 2.41962 D58 0.90252 0.00000 0.00000 0.00032 0.00032 0.90284 D59 -1.67689 0.00000 0.00000 0.00025 0.00025 -1.67663 D60 -2.70529 0.00000 0.00000 0.00032 0.00032 -2.70497 D61 -2.15473 0.00000 0.00000 -0.00082 -0.00082 -2.15555 D62 2.46235 0.00000 0.00000 0.00023 0.00023 2.46258 D63 1.43395 0.00000 0.00000 0.00029 0.00029 1.43424 D64 1.98451 0.00000 0.00000 -0.00084 -0.00084 1.98367 D65 -2.07180 0.00000 0.00000 0.00087 0.00087 -2.07093 D66 -3.10020 0.00000 0.00000 0.00093 0.00093 -3.09927 D67 -2.54964 0.00001 0.00000 -0.00021 -0.00021 -2.54985 D68 -2.53071 0.00000 0.00000 0.00087 0.00087 -2.52984 D69 2.72407 0.00000 0.00000 0.00094 0.00094 2.72501 D70 -3.00855 0.00000 0.00000 -0.00020 -0.00020 -3.00875 D71 2.02978 0.00000 0.00000 -0.00043 -0.00043 2.02935 D72 -2.54953 0.00000 0.00000 -0.00034 -0.00034 -2.54987 D73 -3.00843 0.00000 0.00000 -0.00032 -0.00032 -3.00875 D74 -2.15463 0.00000 0.00000 -0.00096 -0.00096 -2.15559 D75 1.98451 0.00000 0.00000 -0.00089 -0.00089 1.98362 D76 -2.07173 0.00000 0.00000 0.00079 0.00079 -2.07094 D77 -2.53063 0.00000 0.00000 0.00082 0.00082 -2.52982 D78 -1.67683 0.00000 0.00000 0.00017 0.00017 -1.67666 D79 2.46231 0.00000 0.00000 0.00025 0.00025 2.46256 D80 -3.10018 0.00001 0.00000 0.00091 0.00091 -3.09927 D81 2.72410 0.00001 0.00000 0.00093 0.00093 2.72503 D82 -2.70528 0.00001 0.00000 0.00029 0.00029 -2.70499 D83 1.43386 0.00001 0.00000 0.00036 0.00036 1.43423 D84 2.02877 0.00000 0.00000 0.00066 0.00066 2.02943 D85 0.90330 0.00000 0.00000 -0.00050 -0.00050 0.90280 D86 -0.41244 0.00000 0.00000 0.00088 0.00088 -0.41156 D87 -0.05692 0.00000 0.00000 0.00105 0.00105 -0.05587 D88 1.61193 0.00000 0.00000 0.00047 0.00047 1.61240 D89 -1.17528 0.00000 0.00000 0.00057 0.00057 -1.17472 D90 -2.33980 0.00000 0.00000 0.00022 0.00022 -2.33958 D91 -1.98428 0.00000 0.00000 0.00039 0.00039 -1.98389 D92 -0.31543 0.00000 0.00000 -0.00019 -0.00019 -0.31562 D93 -3.10264 0.00000 0.00000 -0.00010 -0.00010 -3.10274 D94 1.38736 0.00000 0.00000 0.00089 0.00089 1.38825 D95 1.74288 0.00000 0.00000 0.00106 0.00106 1.74394 D96 -2.87146 0.00000 0.00000 0.00049 0.00049 -2.87097 D97 0.62451 0.00000 0.00000 0.00058 0.00058 0.62510 D98 0.41051 0.00000 0.00000 0.00117 0.00117 0.41169 D99 -1.38899 0.00000 0.00000 0.00085 0.00085 -1.38814 D100 2.33899 0.00000 0.00000 0.00061 0.00061 2.33960 D101 0.05471 0.00001 0.00000 0.00131 0.00131 0.05602 D102 -1.74480 0.00000 0.00000 0.00099 0.00099 -1.74381 D103 1.98319 0.00001 0.00000 0.00075 0.00075 1.98394 D104 1.17395 0.00000 0.00000 0.00084 0.00084 1.17479 D105 -0.62556 0.00000 0.00000 0.00052 0.00052 -0.62504 D106 3.10243 0.00000 0.00000 0.00027 0.00027 3.10271 D107 -1.61326 0.00001 0.00000 0.00093 0.00093 -1.61233 D108 2.87042 0.00000 0.00000 0.00061 0.00061 2.87103 D109 0.31522 0.00001 0.00000 0.00036 0.00036 0.31559 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001716 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-4.000268D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6767 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4572 -DE/DX = 0.0 ! ! R7 R(1,12) 2.3923 -DE/DX = 0.0 ! ! R8 R(2,5) 1.0758 -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(2,10) 2.879 -DE/DX = 0.0 ! ! R12 R(2,12) 2.7764 -DE/DX = 0.0 ! ! R13 R(2,14) 2.6769 -DE/DX = 0.0 ! ! R14 R(2,15) 2.7774 -DE/DX = 0.0 ! ! R15 R(3,9) 2.4573 -DE/DX = 0.0 ! ! R16 R(4,9) 2.3925 -DE/DX = 0.0 ! ! R17 R(4,10) 2.7765 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,8) 1.076 -DE/DX = 0.0 ! ! R20 R(6,10) 2.677 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0203 -DE/DX = 0.0 ! ! R22 R(6,15) 2.3922 -DE/DX = 0.0 ! ! R23 R(6,16) 2.457 -DE/DX = 0.0 ! ! R24 R(7,10) 2.7776 -DE/DX = 0.0 ! ! R25 R(7,14) 2.3923 -DE/DX = 0.0 ! ! R26 R(8,14) 2.457 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R30 R(10,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(10,14) 1.3893 -DE/DX = 0.0 ! ! R32 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R33 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0039 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8856 -DE/DX = 0.0 ! ! A3 A(2,1,11) 127.315 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8233 -DE/DX = 0.0 ! ! A5 A(3,1,10) 131.0654 -DE/DX = 0.0 ! ! A6 A(3,1,11) 87.062 -DE/DX = 0.0 ! ! A7 A(3,1,12) 85.544 -DE/DX = 0.0 ! ! A8 A(4,1,11) 82.2685 -DE/DX = 0.0 ! ! A9 A(4,1,12) 122.6648 -DE/DX = 0.0 ! ! A10 A(10,1,11) 48.798 -DE/DX = 0.0 ! ! A11 A(10,1,12) 49.2345 -DE/DX = 0.0 ! ! A12 A(11,1,12) 43.5869 -DE/DX = 0.0 ! ! A13 A(1,2,5) 118.1869 -DE/DX = 0.0 ! ! A14 A(1,2,6) 120.5058 -DE/DX = 0.0 ! ! A15 A(1,2,14) 96.2209 -DE/DX = 0.0 ! ! A16 A(1,2,15) 106.9404 -DE/DX = 0.0 ! ! A17 A(5,2,6) 118.1906 -DE/DX = 0.0 ! ! A18 A(5,2,9) 109.3945 -DE/DX = 0.0 ! ! A19 A(5,2,10) 122.4753 -DE/DX = 0.0 ! ! A20 A(5,2,12) 86.7934 -DE/DX = 0.0 ! ! A21 A(5,2,14) 109.4282 -DE/DX = 0.0 ! ! A22 A(5,2,15) 86.8329 -DE/DX = 0.0 ! ! A23 A(6,2,9) 96.23 -DE/DX = 0.0 ! ! A24 A(6,2,12) 106.936 -DE/DX = 0.0 ! ! A25 A(9,2,14) 53.564 -DE/DX = 0.0 ! ! A26 A(9,2,15) 59.4448 -DE/DX = 0.0 ! ! A27 A(10,2,12) 44.1444 -DE/DX = 0.0 ! ! A28 A(10,2,15) 44.1349 -DE/DX = 0.0 ! ! A29 A(12,2,14) 59.4558 -DE/DX = 0.0 ! ! A30 A(12,2,15) 54.8053 -DE/DX = 0.0 ! ! A31 A(2,6,7) 118.8683 -DE/DX = 0.0 ! ! A32 A(2,6,8) 119.0021 -DE/DX = 0.0 ! ! A33 A(2,6,16) 127.3389 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8213 -DE/DX = 0.0 ! ! A35 A(7,6,15) 122.6697 -DE/DX = 0.0 ! ! A36 A(7,6,16) 82.2471 -DE/DX = 0.0 ! ! A37 A(8,6,10) 131.0636 -DE/DX = 0.0 ! ! A38 A(8,6,15) 85.5209 -DE/DX = 0.0 ! ! A39 A(8,6,16) 87.0942 -DE/DX = 0.0 ! ! A40 A(10,6,15) 49.2298 -DE/DX = 0.0 ! ! A41 A(10,6,16) 48.796 -DE/DX = 0.0 ! ! A42 A(15,6,16) 43.5915 -DE/DX = 0.0 ! ! A43 A(2,9,3) 48.7951 -DE/DX = 0.0 ! ! A44 A(2,9,4) 49.2354 -DE/DX = 0.0 ! ! A45 A(2,9,11) 131.0653 -DE/DX = 0.0 ! ! A46 A(3,9,4) 43.5875 -DE/DX = 0.0 ! ! A47 A(3,9,10) 127.3141 -DE/DX = 0.0 ! ! A48 A(3,9,11) 87.0613 -DE/DX = 0.0 ! ! A49 A(3,9,12) 82.2582 -DE/DX = 0.0 ! ! A50 A(4,9,11) 85.5464 -DE/DX = 0.0 ! ! A51 A(4,9,12) 122.6551 -DE/DX = 0.0 ! ! A52 A(10,9,11) 119.0161 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8824 -DE/DX = 0.0 ! ! A54 A(11,9,12) 113.8194 -DE/DX = 0.0 ! ! A55 A(1,10,6) 53.5648 -DE/DX = 0.0 ! ! A56 A(1,10,7) 59.4452 -DE/DX = 0.0 ! ! A57 A(1,10,13) 109.4027 -DE/DX = 0.0 ! ! A58 A(1,10,14) 96.2282 -DE/DX = 0.0 ! ! A59 A(2,10,4) 44.1454 -DE/DX = 0.0 ! ! A60 A(2,10,7) 44.1347 -DE/DX = 0.0 ! ! A61 A(2,10,13) 122.4846 -DE/DX = 0.0 ! ! A62 A(4,10,6) 59.4564 -DE/DX = 0.0 ! ! A63 A(4,10,7) 54.8063 -DE/DX = 0.0 ! ! A64 A(4,10,13) 86.8017 -DE/DX = 0.0 ! ! A65 A(4,10,14) 106.9339 -DE/DX = 0.0 ! ! A66 A(6,10,9) 96.2231 -DE/DX = 0.0 ! ! A67 A(6,10,13) 109.4345 -DE/DX = 0.0 ! ! A68 A(7,10,9) 106.9416 -DE/DX = 0.0 ! ! A69 A(7,10,13) 86.841 -DE/DX = 0.0 ! ! A70 A(9,10,13) 118.1888 -DE/DX = 0.0 ! ! A71 A(9,10,14) 120.5067 -DE/DX = 0.0 ! ! A72 A(13,10,14) 118.1902 -DE/DX = 0.0 ! ! A73 A(2,14,7) 49.2314 -DE/DX = 0.0 ! ! A74 A(2,14,8) 48.7968 -DE/DX = 0.0 ! ! A75 A(2,14,16) 131.0656 -DE/DX = 0.0 ! ! A76 A(7,14,8) 43.5903 -DE/DX = 0.0 ! ! A77 A(7,14,15) 122.6633 -DE/DX = 0.0 ! ! A78 A(7,14,16) 85.5219 -DE/DX = 0.0 ! ! A79 A(8,14,10) 127.3437 -DE/DX = 0.0 ! ! A80 A(8,14,15) 82.2422 -DE/DX = 0.0 ! ! A81 A(8,14,16) 87.0938 -DE/DX = 0.0 ! ! A82 A(10,14,15) 118.8655 -DE/DX = 0.0 ! ! A83 A(10,14,16) 119.005 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8211 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -18.0795 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.7676 -DE/DX = 0.0 ! ! D3 D(3,1,2,14) -134.0577 -DE/DX = 0.0 ! ! D4 D(3,1,2,15) -113.6866 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) -164.5212 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) 35.7906 -DE/DX = 0.0 ! ! D7 D(4,1,2,14) 79.5006 -DE/DX = 0.0 ! ! D8 D(4,1,2,15) 99.8716 -DE/DX = 0.0 ! ! D9 D(11,1,2,5) 92.3393 -DE/DX = 0.0 ! ! D10 D(11,1,2,6) -67.3489 -DE/DX = 0.0 ! ! D11 D(11,1,2,14) -23.6389 -DE/DX = 0.0 ! ! D12 D(11,1,2,15) -3.2679 -DE/DX = 0.0 ! ! D13 D(3,1,10,6) 146.0937 -DE/DX = 0.0 ! ! D14 D(3,1,10,7) 172.382 -DE/DX = 0.0 ! ! D15 D(3,1,10,13) -113.6257 -DE/DX = 0.0 ! ! D16 D(3,1,10,14) 123.5369 -DE/DX = 0.0 ! ! D17 D(11,1,10,6) 177.5358 -DE/DX = 0.0 ! ! D18 D(11,1,10,7) -156.1759 -DE/DX = 0.0 ! ! D19 D(11,1,10,13) -82.1836 -DE/DX = 0.0 ! ! D20 D(11,1,10,14) 154.979 -DE/DX = 0.0 ! ! D21 D(12,1,10,6) 118.6197 -DE/DX = 0.0 ! ! D22 D(12,1,10,7) 144.908 -DE/DX = 0.0 ! ! D23 D(12,1,10,13) -141.0997 -DE/DX = 0.0 ! ! D24 D(12,1,10,14) 96.063 -DE/DX = 0.0 ! ! D25 D(1,2,6,7) -35.8451 -DE/DX = 0.0 ! ! D26 D(1,2,6,8) 177.7524 -DE/DX = 0.0 ! ! D27 D(1,2,6,16) 67.2652 -DE/DX = 0.0 ! ! D28 D(5,2,6,7) 164.4675 -DE/DX = 0.0 ! ! D29 D(5,2,6,8) 18.065 -DE/DX = 0.0 ! ! D30 D(5,2,6,16) -92.4223 -DE/DX = 0.0 ! ! D31 D(9,2,6,7) -79.5874 -DE/DX = 0.0 ! ! D32 D(9,2,6,8) 134.0101 -DE/DX = 0.0 ! ! D33 D(9,2,6,16) 23.5229 -DE/DX = 0.0 ! ! D34 D(12,2,6,7) -99.9735 -DE/DX = 0.0 ! ! D35 D(12,2,6,8) 113.624 -DE/DX = 0.0 ! ! D36 D(12,2,6,16) 3.1368 -DE/DX = 0.0 ! ! D37 D(5,2,9,3) -82.1822 -DE/DX = 0.0 ! ! D38 D(5,2,9,4) -141.1 -DE/DX = 0.0 ! ! D39 D(5,2,9,11) -113.6135 -DE/DX = 0.0 ! ! D40 D(6,2,9,3) 154.9822 -DE/DX = 0.0 ! ! D41 D(6,2,9,4) 96.0643 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) 123.5509 -DE/DX = 0.0 ! ! D43 D(14,2,9,3) 177.5398 -DE/DX = 0.0 ! ! D44 D(14,2,9,4) 118.6219 -DE/DX = 0.0 ! ! D45 D(14,2,9,11) 146.1085 -DE/DX = 0.0 ! ! D46 D(15,2,9,3) -156.1697 -DE/DX = 0.0 ! ! D47 D(15,2,9,4) 144.9124 -DE/DX = 0.0 ! ! D48 D(15,2,9,11) 172.399 -DE/DX = 0.0 ! ! D49 D(5,2,10,4) -138.6262 -DE/DX = 0.0 ! ! D50 D(5,2,10,7) 138.6392 -DE/DX = 0.0 ! ! D51 D(5,2,10,13) 180.0456 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) -97.3 -DE/DX = 0.0 ! ! D53 D(12,2,10,7) -180.0347 -DE/DX = 0.0 ! ! D54 D(12,2,10,13) -138.6282 -DE/DX = 0.0 ! ! D55 D(15,2,10,4) -180.0336 -DE/DX = 0.0 ! ! D56 D(15,2,10,7) 97.2318 -DE/DX = 0.0 ! ! D57 D(15,2,10,13) 138.6383 -DE/DX = 0.0 ! ! D58 D(9,2,12,1) 51.7108 -DE/DX = 0.0 ! ! D59 D(1,2,14,7) -96.0786 -DE/DX = 0.0 ! ! D60 D(1,2,14,8) -155.0017 -DE/DX = 0.0 ! ! D61 D(1,2,14,16) -123.4568 -DE/DX = 0.0 ! ! D62 D(5,2,14,7) 141.0822 -DE/DX = 0.0 ! ! D63 D(5,2,14,8) 82.1591 -DE/DX = 0.0 ! ! D64 D(5,2,14,16) 113.704 -DE/DX = 0.0 ! ! D65 D(9,2,14,7) -118.7055 -DE/DX = 0.0 ! ! D66 D(9,2,14,8) -177.6286 -DE/DX = 0.0 ! ! D67 D(9,2,14,16) -146.0837 -DE/DX = 0.0 ! ! D68 D(12,2,14,7) -144.999 -DE/DX = 0.0 ! ! D69 D(12,2,14,8) 156.078 -DE/DX = 0.0 ! ! D70 D(12,2,14,16) -172.3772 -DE/DX = 0.0 ! ! D71 D(1,4,9,10) 116.2976 -DE/DX = 0.0 ! ! D72 D(8,6,10,1) -146.0772 -DE/DX = 0.0 ! ! D73 D(8,6,10,4) -172.3705 -DE/DX = 0.0 ! ! D74 D(8,6,10,9) -123.4511 -DE/DX = 0.0 ! ! D75 D(8,6,10,13) 113.7043 -DE/DX = 0.0 ! ! D76 D(15,6,10,1) -118.7014 -DE/DX = 0.0 ! ! D77 D(15,6,10,4) -144.9946 -DE/DX = 0.0 ! ! D78 D(15,6,10,9) -96.0752 -DE/DX = 0.0 ! ! D79 D(15,6,10,13) 141.0802 -DE/DX = 0.0 ! ! D80 D(16,6,10,1) -177.6273 -DE/DX = 0.0 ! ! D81 D(16,6,10,4) 156.0795 -DE/DX = 0.0 ! ! D82 D(16,6,10,9) -155.0011 -DE/DX = 0.0 ! ! D83 D(16,6,10,13) 82.1543 -DE/DX = 0.0 ! ! D84 D(14,6,15,2) 116.2399 -DE/DX = 0.0 ! ! D85 D(6,7,10,14) 51.7554 -DE/DX = 0.0 ! ! D86 D(3,9,10,6) -23.6311 -DE/DX = 0.0 ! ! D87 D(3,9,10,7) -3.2613 -DE/DX = 0.0 ! ! D88 D(3,9,10,13) 92.3568 -DE/DX = 0.0 ! ! D89 D(3,9,10,14) -67.3388 -DE/DX = 0.0 ! ! D90 D(11,9,10,6) -134.0605 -DE/DX = 0.0 ! ! D91 D(11,9,10,7) -113.6908 -DE/DX = 0.0 ! ! D92 D(11,9,10,13) -18.0726 -DE/DX = 0.0 ! ! D93 D(11,9,10,14) -177.7682 -DE/DX = 0.0 ! ! D94 D(12,9,10,6) 79.4897 -DE/DX = 0.0 ! ! D95 D(12,9,10,7) 99.8595 -DE/DX = 0.0 ! ! D96 D(12,9,10,13) -164.5224 -DE/DX = 0.0 ! ! D97 D(12,9,10,14) 35.782 -DE/DX = 0.0 ! ! D98 D(1,10,14,8) 23.5207 -DE/DX = 0.0 ! ! D99 D(1,10,14,15) -79.5834 -DE/DX = 0.0 ! ! D100 D(1,10,14,16) 134.0145 -DE/DX = 0.0 ! ! D101 D(4,10,14,8) 3.1346 -DE/DX = 0.0 ! ! D102 D(4,10,14,15) -99.9695 -DE/DX = 0.0 ! ! D103 D(4,10,14,16) 113.6284 -DE/DX = 0.0 ! ! D104 D(9,10,14,8) 67.2624 -DE/DX = 0.0 ! ! D105 D(9,10,14,15) -35.8417 -DE/DX = 0.0 ! ! D106 D(9,10,14,16) 177.7562 -DE/DX = 0.0 ! ! D107 D(13,10,14,8) -92.4329 -DE/DX = 0.0 ! ! D108 D(13,10,14,15) 164.463 -DE/DX = 0.0 ! ! D109 D(13,10,14,16) 18.0609 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871849 0.282950 0.120991 2 6 0 -2.130387 0.812110 0.377853 3 1 0 -0.012115 0.731904 0.586879 4 1 0 -0.671963 -0.133158 -0.849033 5 1 0 -2.249495 1.444405 1.240099 6 6 0 -3.265986 0.228742 -0.170133 7 1 0 -3.208903 -0.189706 -1.157851 8 1 0 -4.231409 0.636270 0.074056 9 6 0 -0.952413 -1.477175 1.110272 10 6 0 -2.087449 -2.060731 0.561662 11 1 0 0.013335 -1.884510 0.867064 12 1 0 -1.010214 -1.057702 2.097514 13 1 0 -1.967634 -2.693151 -0.300396 14 6 0 -3.346314 -1.531787 0.817709 15 1 0 -3.546802 -1.116510 1.787936 16 1 0 -4.205660 -1.980813 0.351161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389211 0.000000 3 H 1.075990 2.130071 0.000000 4 H 1.074266 2.127388 1.801548 0.000000 5 H 2.121152 1.075849 2.437257 3.056432 0.000000 6 C 2.412382 1.389314 3.378449 2.705703 2.121284 7 H 2.705672 2.127255 3.756714 2.556292 3.056295 8 H 3.378414 2.130142 4.251421 3.756829 2.437360 9 C 2.020695 2.676730 2.457261 2.392469 3.199203 10 C 2.676698 2.879035 3.479433 2.776544 3.573864 11 H 2.457246 3.479459 2.631497 2.545949 4.042428 12 H 2.392308 2.776368 2.545763 3.106659 2.920876 13 H 3.199295 3.573984 4.042563 2.921186 4.424018 14 C 3.146691 2.676902 4.036640 3.447657 3.199866 15 H 3.448560 2.777434 4.165715 4.023094 2.922570 16 H 4.036322 3.479639 5.000022 4.164289 4.043378 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.075987 1.801485 0.000000 9 C 3.146778 3.448724 4.036361 0.000000 10 C 2.676968 2.777609 3.479675 1.389179 0.000000 11 H 4.036776 4.165988 5.000105 1.075984 2.130168 12 H 3.447560 4.023064 4.164135 1.074218 2.127286 13 H 3.200023 2.922878 4.043506 2.121145 1.075851 14 C 2.020333 2.392258 2.457007 2.412330 1.389274 15 H 2.392194 3.106574 2.545252 2.705580 2.127208 16 H 2.457004 2.545330 2.631839 3.378390 2.130144 11 12 13 14 15 11 H 0.000000 12 H 1.801464 0.000000 13 H 2.437437 3.056357 0.000000 14 C 3.378474 2.705554 2.121245 0.000000 15 H 3.756648 2.556086 3.056256 1.074240 0.000000 16 H 4.251511 3.756695 2.437358 1.075996 1.801509 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 0.976683 1.206411 0.257141 2 6 0 1.412486 0.000595 -0.277638 3 1 0 1.300124 2.126208 -0.197957 4 1 0 0.822057 1.277984 1.317809 5 1 0 1.804258 0.001102 -1.279619 6 6 0 0.977489 -1.205970 0.256375 7 1 0 0.823860 -1.278307 1.317086 8 1 0 1.301388 -2.125212 -0.199511 9 6 0 -0.977481 1.205800 -0.257107 10 6 0 -1.412496 -0.000286 0.277622 11 1 0 -1.301439 2.125489 0.197829 12 1 0 -0.822746 1.277391 -1.317709 13 1 0 -1.804431 -0.000070 1.279540 14 6 0 -0.976698 -1.206529 -0.256362 15 1 0 -0.822933 -1.278695 -1.317088 16 1 0 -1.300038 -2.126022 0.199435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907134 4.0336168 2.4715951 ********************************************************************** 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 -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03226 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52887 -0.50792 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20675 0.28001 0.28798 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34110 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41869 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57358 0.88002 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12132 1.14692 1.20027 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29577 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48851 1.61268 1.62742 1.67687 Alpha virt. eigenvalues -- 1.77723 1.95837 2.00057 2.28246 2.30805 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373146 0.438568 0.387643 0.397084 -0.042391 -0.112839 2 C 0.438568 5.303736 -0.044497 -0.049715 0.407695 0.438330 3 H 0.387643 -0.044497 0.471751 -0.024072 -0.002379 0.003386 4 H 0.397084 -0.049715 -0.024072 0.474363 0.002274 0.000557 5 H -0.042391 0.407695 -0.002379 0.002274 0.468741 -0.042374 6 C -0.112839 0.438330 0.003386 0.000557 -0.042374 5.373087 7 H 0.000554 -0.049734 -0.000042 0.001854 0.002274 0.397076 8 H 0.003386 -0.044486 -0.000062 -0.000042 -0.002379 0.387641 9 C 0.093166 -0.055804 -0.010541 -0.020987 0.000214 -0.018452 10 C -0.055807 -0.052655 0.001083 -0.006392 0.000010 -0.055783 11 H -0.010539 0.001083 -0.000292 -0.000562 -0.000016 0.000187 12 H -0.020995 -0.006395 -0.000562 0.000959 0.000399 0.000461 13 H 0.000213 0.000010 -0.000016 0.000398 0.000004 0.000220 14 C -0.018456 -0.055795 0.000187 0.000461 0.000220 0.093484 15 H 0.000460 -0.006380 -0.000011 -0.000005 0.000397 -0.021008 16 H 0.000187 0.001084 0.000000 -0.000011 -0.000016 -0.010563 7 8 9 10 11 12 1 C 0.000554 0.003386 0.093166 -0.055807 -0.010539 -0.020995 2 C -0.049734 -0.044486 -0.055804 -0.052655 0.001083 -0.006395 3 H -0.000042 -0.000062 -0.010541 0.001083 -0.000292 -0.000562 4 H 0.001854 -0.000042 -0.020987 -0.006392 -0.000562 0.000959 5 H 0.002274 -0.002379 0.000214 0.000010 -0.000016 0.000399 6 C 0.397076 0.387641 -0.018452 -0.055783 0.000187 0.000461 7 H 0.474393 -0.024074 0.000460 -0.006375 -0.000011 -0.000005 8 H -0.024074 0.471788 0.000187 0.001084 0.000000 -0.000011 9 C 0.000460 0.000187 5.373113 0.438572 0.387647 0.397092 10 C -0.006375 0.001084 0.438572 5.303739 -0.044478 -0.049730 11 H -0.000011 0.000000 0.387647 -0.044478 0.471723 -0.024076 12 H -0.000005 -0.000011 0.397092 -0.049730 -0.024076 0.474371 13 H 0.000396 -0.000016 -0.042385 0.407692 -0.002377 0.002275 14 C -0.021001 -0.010563 -0.112845 0.438327 0.003384 0.000558 15 H 0.000959 -0.000564 0.000555 -0.049747 -0.000042 0.001855 16 H -0.000564 -0.000292 0.003386 -0.044485 -0.000062 -0.000042 13 14 15 16 1 C 0.000213 -0.018456 0.000460 0.000187 2 C 0.000010 -0.055795 -0.006380 0.001084 3 H -0.000016 0.000187 -0.000011 0.000000 4 H 0.000398 0.000461 -0.000005 -0.000011 5 H 0.000004 0.000220 0.000397 -0.000016 6 C 0.000220 0.093484 -0.021008 -0.010563 7 H 0.000396 -0.021001 0.000959 -0.000564 8 H -0.000016 -0.010563 -0.000564 -0.000292 9 C -0.042385 -0.112845 0.000555 0.003386 10 C 0.407692 0.438327 -0.049747 -0.044485 11 H -0.002377 0.003384 -0.000042 -0.000062 12 H 0.002275 0.000558 0.001855 -0.000042 13 H 0.468733 -0.042374 0.002275 -0.002380 14 C -0.042374 5.373092 0.397083 0.387647 15 H 0.002275 0.397083 0.474413 -0.024073 16 H -0.002380 0.387647 -0.024073 0.471778 Mulliken atomic charges: 1 1 C -0.433382 2 C -0.225044 3 H 0.218423 4 H 0.223834 5 H 0.207328 6 C -0.433409 7 H 0.223840 8 H 0.218403 9 C -0.433378 10 C -0.225052 11 H 0.218431 12 H 0.223847 13 H 0.207332 14 C -0.433409 15 H 0.223833 16 H 0.218405 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008875 2 C -0.017716 6 C 0.008834 9 C 0.008900 10 C -0.017720 14 C 0.008828 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3749 YY= -35.6418 ZZ= -36.8763 XY= -0.0029 XZ= -2.0254 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3225 ZZ= 2.0881 XY= -0.0029 XZ= -2.0254 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= 0.0071 ZZZ= 0.0002 XYY= -0.0004 XXY= 0.0009 XXZ= 0.0007 XZZ= 0.0008 YZZ= -0.0013 YYZ= 0.0000 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6564 YYYY= -308.2234 ZZZZ= -86.4937 XXXY= -0.0195 XXXZ= -13.2377 YYYX= -0.0076 YYYZ= -0.0048 ZZZX= -2.6532 ZZZY= -0.0010 XXYY= -111.4867 XXZZ= -73.4637 YYZZ= -68.8228 XXYZ= -0.0022 YYXZ= -4.0268 ZZXY= -0.0004 N-N= 2.317592385827D+02 E-N=-1.001859469258D+03 KE= 2.312269361491D+02 1|1|UNPC-CHWS-271|FTS|RHF|3-21G|C6H10|MF2310|05-Mar-2013|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required|| 0,1|C,-0.8718487712,0.2829503029,0.1209910672|C,-2.1303870035,0.812110 0357,0.3778526509|H,-0.0121149686,0.7319041875,0.5868791512|H,-0.67196 33705,-0.1331581136,-0.849032793|H,-2.2494945212,1.4444045431,1.240098 5678|C,-3.2659863136,0.2287419901,-0.1701332542|H,-3.2089025396,-0.189 70587,-1.1578506098|H,-4.2314090655,0.6362702957,0.0740556128|C,-0.952 4132089,-1.4771748063,1.1102719545|C,-2.0874491715,-2.060730511,0.5616 616081|H,0.013334811,-1.884510411,0.8670637417|H,-1.0102139271,-1.0577 018872,2.0975138617|H,-1.9676338845,-2.6931510008,-0.3003957683|C,-3.3 463138449,-1.5317869477,0.8177085618|H,-3.5468020869,-1.116509702,1.78 79358729|H,-4.2056600834,-1.9808127455,0.3511609548||Version=EM64W-G09 RevC.01|State=1-A|HF=-231.6193224|RMSD=2.596e-009|RMSF=2.143e-005|Dipo le=0.000319,-0.0000087,0.0000541|Quadrupole=2.4525446,-2.9263838,0.473 8392,-0.2030234,0.1827867,2.6717192|PG=C01 [X(C6H10)]||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 13:13:51 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=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\mf2310\3rdYearCompLab\chair_ts_1st_opt.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8718487712,0.2829503029,0.1209910672 C,0,-2.1303870035,0.8121100357,0.3778526509 H,0,-0.0121149686,0.7319041875,0.5868791512 H,0,-0.6719633705,-0.1331581136,-0.849032793 H,0,-2.2494945212,1.4444045431,1.2400985678 C,0,-3.2659863136,0.2287419901,-0.1701332542 H,0,-3.2089025396,-0.18970587,-1.1578506098 H,0,-4.2314090655,0.6362702957,0.0740556128 C,0,-0.9524132089,-1.4771748063,1.1102719545 C,0,-2.0874491715,-2.060730511,0.5616616081 H,0,0.013334811,-1.884510411,0.8670637417 H,0,-1.0102139271,-1.0577018872,2.0975138617 H,0,-1.9676338845,-2.6931510008,-0.3003957683 C,0,-3.3463138449,-1.5317869477,0.8177085618 H,0,-3.5468020869,-1.116509702,1.7879358729 H,0,-4.2056600834,-1.9808127455,0.3511609548 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.6767 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4572 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.3923 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.0758 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(2,10) 2.879 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.7764 calculate D2E/DX2 analytically ! ! R13 R(2,14) 2.6769 calculate D2E/DX2 analytically ! ! R14 R(2,15) 2.7774 calculate D2E/DX2 analytically ! ! R15 R(3,9) 2.4573 calculate D2E/DX2 analytically ! ! R16 R(4,9) 2.3925 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.7765 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R20 R(6,10) 2.677 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.0203 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.3922 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.457 calculate D2E/DX2 analytically ! ! R24 R(7,10) 2.7776 calculate D2E/DX2 analytically ! ! R25 R(7,14) 2.3923 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.457 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3892 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R30 R(10,13) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.3893 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0039 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8856 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 127.315 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.8233 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 131.0654 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 87.062 calculate D2E/DX2 analytically ! ! A7 A(3,1,12) 85.544 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 82.2685 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 122.6648 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 48.798 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 49.2345 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 43.5869 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 118.1869 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 120.5058 calculate D2E/DX2 analytically ! ! A15 A(1,2,14) 96.2209 calculate D2E/DX2 analytically ! ! A16 A(1,2,15) 106.9404 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 118.1906 calculate D2E/DX2 analytically ! ! A18 A(5,2,9) 109.3945 calculate D2E/DX2 analytically ! ! A19 A(5,2,10) 122.4753 calculate D2E/DX2 analytically ! ! A20 A(5,2,12) 86.7934 calculate D2E/DX2 analytically ! ! A21 A(5,2,14) 109.4282 calculate D2E/DX2 analytically ! ! A22 A(5,2,15) 86.8329 calculate D2E/DX2 analytically ! ! A23 A(6,2,9) 96.23 calculate D2E/DX2 analytically ! ! A24 A(6,2,12) 106.936 calculate D2E/DX2 analytically ! ! A25 A(9,2,14) 53.564 calculate D2E/DX2 analytically ! ! A26 A(9,2,15) 59.4448 calculate D2E/DX2 analytically ! ! A27 A(10,2,12) 44.1444 calculate D2E/DX2 analytically ! ! A28 A(10,2,15) 44.1349 calculate D2E/DX2 analytically ! ! A29 A(12,2,14) 59.4558 calculate D2E/DX2 analytically ! ! A30 A(12,2,15) 54.8053 calculate D2E/DX2 analytically ! ! A31 A(2,6,7) 118.8683 calculate D2E/DX2 analytically ! ! A32 A(2,6,8) 119.0021 calculate D2E/DX2 analytically ! ! A33 A(2,6,16) 127.3389 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 113.8213 calculate D2E/DX2 analytically ! ! A35 A(7,6,15) 122.6697 calculate D2E/DX2 analytically ! ! A36 A(7,6,16) 82.2471 calculate D2E/DX2 analytically ! ! A37 A(8,6,10) 131.0636 calculate D2E/DX2 analytically ! ! A38 A(8,6,15) 85.5209 calculate D2E/DX2 analytically ! ! A39 A(8,6,16) 87.0942 calculate D2E/DX2 analytically ! ! A40 A(10,6,15) 49.2298 calculate D2E/DX2 analytically ! ! A41 A(10,6,16) 48.796 calculate D2E/DX2 analytically ! ! A42 A(15,6,16) 43.5915 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 48.7951 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 49.2354 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 131.0653 calculate D2E/DX2 analytically ! ! A46 A(3,9,4) 43.5875 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 127.3141 calculate D2E/DX2 analytically ! ! A48 A(3,9,11) 87.0613 calculate D2E/DX2 analytically ! ! A49 A(3,9,12) 82.2582 calculate D2E/DX2 analytically ! ! A50 A(4,9,11) 85.5464 calculate D2E/DX2 analytically ! ! A51 A(4,9,12) 122.6551 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 119.0161 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 118.8824 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 113.8194 calculate D2E/DX2 analytically ! ! A55 A(1,10,6) 53.5648 calculate D2E/DX2 analytically ! ! A56 A(1,10,7) 59.4452 calculate D2E/DX2 analytically ! ! A57 A(1,10,13) 109.4027 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 96.2282 calculate D2E/DX2 analytically ! ! A59 A(2,10,4) 44.1454 calculate D2E/DX2 analytically ! ! A60 A(2,10,7) 44.1347 calculate D2E/DX2 analytically ! ! A61 A(2,10,13) 122.4846 calculate D2E/DX2 analytically ! ! A62 A(4,10,6) 59.4564 calculate D2E/DX2 analytically ! ! A63 A(4,10,7) 54.8063 calculate D2E/DX2 analytically ! ! A64 A(4,10,13) 86.8017 calculate D2E/DX2 analytically ! ! A65 A(4,10,14) 106.9339 calculate D2E/DX2 analytically ! ! A66 A(6,10,9) 96.2231 calculate D2E/DX2 analytically ! ! A67 A(6,10,13) 109.4345 calculate D2E/DX2 analytically ! ! A68 A(7,10,9) 106.9416 calculate D2E/DX2 analytically ! ! A69 A(7,10,13) 86.841 calculate D2E/DX2 analytically ! ! A70 A(9,10,13) 118.1888 calculate D2E/DX2 analytically ! ! A71 A(9,10,14) 120.5067 calculate D2E/DX2 analytically ! ! A72 A(13,10,14) 118.1902 calculate D2E/DX2 analytically ! ! A73 A(2,14,7) 49.2314 calculate D2E/DX2 analytically ! ! A74 A(2,14,8) 48.7968 calculate D2E/DX2 analytically ! ! A75 A(2,14,16) 131.0656 calculate D2E/DX2 analytically ! ! A76 A(7,14,8) 43.5903 calculate D2E/DX2 analytically ! ! A77 A(7,14,15) 122.6633 calculate D2E/DX2 analytically ! ! A78 A(7,14,16) 85.5219 calculate D2E/DX2 analytically ! ! A79 A(8,14,10) 127.3437 calculate D2E/DX2 analytically ! ! A80 A(8,14,15) 82.2422 calculate D2E/DX2 analytically ! ! A81 A(8,14,16) 87.0938 calculate D2E/DX2 analytically ! ! A82 A(10,14,15) 118.8655 calculate D2E/DX2 analytically ! ! A83 A(10,14,16) 119.005 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 113.8211 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -18.0795 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -177.7676 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,14) -134.0577 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,15) -113.6866 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) -164.5212 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) 35.7906 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,14) 79.5006 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,15) 99.8716 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,5) 92.3393 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,6) -67.3489 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,14) -23.6389 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,15) -3.2679 calculate D2E/DX2 analytically ! ! D13 D(3,1,10,6) 146.0937 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,7) 172.382 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,13) -113.6257 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,14) 123.5369 calculate D2E/DX2 analytically ! ! D17 D(11,1,10,6) 177.5358 calculate D2E/DX2 analytically ! ! D18 D(11,1,10,7) -156.1759 calculate D2E/DX2 analytically ! ! D19 D(11,1,10,13) -82.1836 calculate D2E/DX2 analytically ! ! D20 D(11,1,10,14) 154.979 calculate D2E/DX2 analytically ! ! D21 D(12,1,10,6) 118.6197 calculate D2E/DX2 analytically ! ! D22 D(12,1,10,7) 144.908 calculate D2E/DX2 analytically ! ! D23 D(12,1,10,13) -141.0997 calculate D2E/DX2 analytically ! ! D24 D(12,1,10,14) 96.063 calculate D2E/DX2 analytically ! ! D25 D(1,2,6,7) -35.8451 calculate D2E/DX2 analytically ! ! D26 D(1,2,6,8) 177.7524 calculate D2E/DX2 analytically ! ! D27 D(1,2,6,16) 67.2652 calculate D2E/DX2 analytically ! ! D28 D(5,2,6,7) 164.4675 calculate D2E/DX2 analytically ! ! D29 D(5,2,6,8) 18.065 calculate D2E/DX2 analytically ! ! D30 D(5,2,6,16) -92.4223 calculate D2E/DX2 analytically ! ! D31 D(9,2,6,7) -79.5874 calculate D2E/DX2 analytically ! ! D32 D(9,2,6,8) 134.0101 calculate D2E/DX2 analytically ! ! D33 D(9,2,6,16) 23.5229 calculate D2E/DX2 analytically ! ! D34 D(12,2,6,7) -99.9735 calculate D2E/DX2 analytically ! ! D35 D(12,2,6,8) 113.624 calculate D2E/DX2 analytically ! ! D36 D(12,2,6,16) 3.1368 calculate D2E/DX2 analytically ! ! D37 D(5,2,9,3) -82.1822 calculate D2E/DX2 analytically ! ! D38 D(5,2,9,4) -141.1 calculate D2E/DX2 analytically ! ! D39 D(5,2,9,11) -113.6135 calculate D2E/DX2 analytically ! ! D40 D(6,2,9,3) 154.9822 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,4) 96.0643 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,11) 123.5509 calculate D2E/DX2 analytically ! ! D43 D(14,2,9,3) 177.5398 calculate D2E/DX2 analytically ! ! D44 D(14,2,9,4) 118.6219 calculate D2E/DX2 analytically ! ! D45 D(14,2,9,11) 146.1085 calculate D2E/DX2 analytically ! ! D46 D(15,2,9,3) -156.1697 calculate D2E/DX2 analytically ! ! D47 D(15,2,9,4) 144.9124 calculate D2E/DX2 analytically ! ! D48 D(15,2,9,11) 172.399 calculate D2E/DX2 analytically ! ! D49 D(5,2,10,4) -138.6262 calculate D2E/DX2 analytically ! ! D50 D(5,2,10,7) 138.6392 calculate D2E/DX2 analytically ! ! D51 D(5,2,10,13) -179.9544 calculate D2E/DX2 analytically ! ! D52 D(12,2,10,4) -97.3 calculate D2E/DX2 analytically ! ! D53 D(12,2,10,7) 179.9653 calculate D2E/DX2 analytically ! ! D54 D(12,2,10,13) -138.6282 calculate D2E/DX2 analytically ! ! D55 D(15,2,10,4) 179.9664 calculate D2E/DX2 analytically ! ! D56 D(15,2,10,7) 97.2318 calculate D2E/DX2 analytically ! ! D57 D(15,2,10,13) 138.6383 calculate D2E/DX2 analytically ! ! D58 D(9,2,12,1) 51.7108 calculate D2E/DX2 analytically ! ! D59 D(1,2,14,7) -96.0786 calculate D2E/DX2 analytically ! ! D60 D(1,2,14,8) -155.0017 calculate D2E/DX2 analytically ! ! D61 D(1,2,14,16) -123.4568 calculate D2E/DX2 analytically ! ! D62 D(5,2,14,7) 141.0822 calculate D2E/DX2 analytically ! ! D63 D(5,2,14,8) 82.1591 calculate D2E/DX2 analytically ! ! D64 D(5,2,14,16) 113.704 calculate D2E/DX2 analytically ! ! D65 D(9,2,14,7) -118.7055 calculate D2E/DX2 analytically ! ! D66 D(9,2,14,8) -177.6286 calculate D2E/DX2 analytically ! ! D67 D(9,2,14,16) -146.0837 calculate D2E/DX2 analytically ! ! D68 D(12,2,14,7) -144.999 calculate D2E/DX2 analytically ! ! D69 D(12,2,14,8) 156.078 calculate D2E/DX2 analytically ! ! D70 D(12,2,14,16) -172.3772 calculate D2E/DX2 analytically ! ! D71 D(1,4,9,10) 116.2976 calculate D2E/DX2 analytically ! ! D72 D(8,6,10,1) -146.0772 calculate D2E/DX2 analytically ! ! D73 D(8,6,10,4) -172.3705 calculate D2E/DX2 analytically ! ! D74 D(8,6,10,9) -123.4511 calculate D2E/DX2 analytically ! ! D75 D(8,6,10,13) 113.7043 calculate D2E/DX2 analytically ! ! D76 D(15,6,10,1) -118.7014 calculate D2E/DX2 analytically ! ! D77 D(15,6,10,4) -144.9946 calculate D2E/DX2 analytically ! ! D78 D(15,6,10,9) -96.0752 calculate D2E/DX2 analytically ! ! D79 D(15,6,10,13) 141.0802 calculate D2E/DX2 analytically ! ! D80 D(16,6,10,1) -177.6273 calculate D2E/DX2 analytically ! ! D81 D(16,6,10,4) 156.0795 calculate D2E/DX2 analytically ! ! D82 D(16,6,10,9) -155.0011 calculate D2E/DX2 analytically ! ! D83 D(16,6,10,13) 82.1543 calculate D2E/DX2 analytically ! ! D84 D(14,6,15,2) 116.2399 calculate D2E/DX2 analytically ! ! D85 D(6,7,10,14) 51.7554 calculate D2E/DX2 analytically ! ! D86 D(3,9,10,6) -23.6311 calculate D2E/DX2 analytically ! ! D87 D(3,9,10,7) -3.2613 calculate D2E/DX2 analytically ! ! D88 D(3,9,10,13) 92.3568 calculate D2E/DX2 analytically ! ! D89 D(3,9,10,14) -67.3388 calculate D2E/DX2 analytically ! ! D90 D(11,9,10,6) -134.0605 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,7) -113.6908 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,13) -18.0726 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,14) -177.7682 calculate D2E/DX2 analytically ! ! D94 D(12,9,10,6) 79.4897 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,7) 99.8595 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,13) -164.5224 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,14) 35.782 calculate D2E/DX2 analytically ! ! D98 D(1,10,14,8) 23.5207 calculate D2E/DX2 analytically ! ! D99 D(1,10,14,15) -79.5834 calculate D2E/DX2 analytically ! ! D100 D(1,10,14,16) 134.0145 calculate D2E/DX2 analytically ! ! D101 D(4,10,14,8) 3.1346 calculate D2E/DX2 analytically ! ! D102 D(4,10,14,15) -99.9695 calculate D2E/DX2 analytically ! ! D103 D(4,10,14,16) 113.6284 calculate D2E/DX2 analytically ! ! D104 D(9,10,14,8) 67.2624 calculate D2E/DX2 analytically ! ! D105 D(9,10,14,15) -35.8417 calculate D2E/DX2 analytically ! ! D106 D(9,10,14,16) 177.7562 calculate D2E/DX2 analytically ! ! D107 D(13,10,14,8) -92.4329 calculate D2E/DX2 analytically ! ! D108 D(13,10,14,15) 164.463 calculate D2E/DX2 analytically ! ! D109 D(13,10,14,16) 18.0609 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 -0.871849 0.282950 0.120991 2 6 0 -2.130387 0.812110 0.377853 3 1 0 -0.012115 0.731904 0.586879 4 1 0 -0.671963 -0.133158 -0.849033 5 1 0 -2.249495 1.444405 1.240099 6 6 0 -3.265986 0.228742 -0.170133 7 1 0 -3.208903 -0.189706 -1.157851 8 1 0 -4.231409 0.636270 0.074056 9 6 0 -0.952413 -1.477175 1.110272 10 6 0 -2.087449 -2.060731 0.561662 11 1 0 0.013335 -1.884510 0.867064 12 1 0 -1.010214 -1.057702 2.097514 13 1 0 -1.967634 -2.693151 -0.300396 14 6 0 -3.346314 -1.531787 0.817709 15 1 0 -3.546802 -1.116510 1.787936 16 1 0 -4.205660 -1.980813 0.351161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389211 0.000000 3 H 1.075990 2.130071 0.000000 4 H 1.074266 2.127388 1.801548 0.000000 5 H 2.121152 1.075849 2.437257 3.056432 0.000000 6 C 2.412382 1.389314 3.378449 2.705703 2.121284 7 H 2.705672 2.127255 3.756714 2.556292 3.056295 8 H 3.378414 2.130142 4.251421 3.756829 2.437360 9 C 2.020695 2.676730 2.457261 2.392469 3.199203 10 C 2.676698 2.879035 3.479433 2.776544 3.573864 11 H 2.457246 3.479459 2.631497 2.545949 4.042428 12 H 2.392308 2.776368 2.545763 3.106659 2.920876 13 H 3.199295 3.573984 4.042563 2.921186 4.424018 14 C 3.146691 2.676902 4.036640 3.447657 3.199866 15 H 3.448560 2.777434 4.165715 4.023094 2.922570 16 H 4.036322 3.479639 5.000022 4.164289 4.043378 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.075987 1.801485 0.000000 9 C 3.146778 3.448724 4.036361 0.000000 10 C 2.676968 2.777609 3.479675 1.389179 0.000000 11 H 4.036776 4.165988 5.000105 1.075984 2.130168 12 H 3.447560 4.023064 4.164135 1.074218 2.127286 13 H 3.200023 2.922878 4.043506 2.121145 1.075851 14 C 2.020333 2.392258 2.457007 2.412330 1.389274 15 H 2.392194 3.106574 2.545252 2.705580 2.127208 16 H 2.457004 2.545330 2.631839 3.378390 2.130144 11 12 13 14 15 11 H 0.000000 12 H 1.801464 0.000000 13 H 2.437437 3.056357 0.000000 14 C 3.378474 2.705554 2.121245 0.000000 15 H 3.756648 2.556086 3.056256 1.074240 0.000000 16 H 4.251511 3.756695 2.437358 1.075996 1.801509 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 0.976683 1.206411 0.257141 2 6 0 1.412486 0.000595 -0.277638 3 1 0 1.300124 2.126208 -0.197957 4 1 0 0.822057 1.277984 1.317809 5 1 0 1.804258 0.001102 -1.279619 6 6 0 0.977489 -1.205970 0.256375 7 1 0 0.823860 -1.278307 1.317086 8 1 0 1.301388 -2.125212 -0.199511 9 6 0 -0.977481 1.205800 -0.257107 10 6 0 -1.412496 -0.000286 0.277622 11 1 0 -1.301439 2.125489 0.197829 12 1 0 -0.822746 1.277391 -1.317709 13 1 0 -1.804431 -0.000070 1.279540 14 6 0 -0.976698 -1.206529 -0.256362 15 1 0 -0.822933 -1.278695 -1.317088 16 1 0 -1.300038 -2.126022 0.199435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907134 4.0336168 2.4715951 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 231.7592385827 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: \\ic.ac.uk\homes\mf2310\3rdYearCompLab\chair_ts_1st_opt.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) = -231.619322438 A.U. after 1 cycles Convg = 0.1105D-08 -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 3.36D+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= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.13D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.77D-08 6.72D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 9.89D-10 9.59D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.42D-10 2.93D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.53D-12 5.31D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-14 8.03D-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= 6.98D-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= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-12 5.58D-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 -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03226 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52887 -0.50792 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20675 0.28001 0.28798 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34110 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41869 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57358 0.88002 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12132 1.14692 1.20027 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29577 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48851 1.61268 1.62742 1.67687 Alpha virt. eigenvalues -- 1.77723 1.95837 2.00057 2.28246 2.30805 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373146 0.438568 0.387643 0.397084 -0.042391 -0.112839 2 C 0.438568 5.303736 -0.044497 -0.049715 0.407695 0.438330 3 H 0.387643 -0.044497 0.471751 -0.024072 -0.002379 0.003386 4 H 0.397084 -0.049715 -0.024072 0.474363 0.002274 0.000557 5 H -0.042391 0.407695 -0.002379 0.002274 0.468741 -0.042374 6 C -0.112839 0.438330 0.003386 0.000557 -0.042374 5.373087 7 H 0.000554 -0.049734 -0.000042 0.001854 0.002274 0.397076 8 H 0.003386 -0.044486 -0.000062 -0.000042 -0.002379 0.387641 9 C 0.093166 -0.055804 -0.010541 -0.020987 0.000214 -0.018452 10 C -0.055807 -0.052655 0.001083 -0.006392 0.000010 -0.055783 11 H -0.010539 0.001083 -0.000292 -0.000562 -0.000016 0.000187 12 H -0.020995 -0.006395 -0.000562 0.000959 0.000399 0.000461 13 H 0.000213 0.000010 -0.000016 0.000398 0.000004 0.000220 14 C -0.018456 -0.055795 0.000187 0.000461 0.000220 0.093484 15 H 0.000460 -0.006380 -0.000011 -0.000005 0.000397 -0.021008 16 H 0.000187 0.001084 0.000000 -0.000011 -0.000016 -0.010563 7 8 9 10 11 12 1 C 0.000554 0.003386 0.093166 -0.055807 -0.010539 -0.020995 2 C -0.049734 -0.044486 -0.055804 -0.052655 0.001083 -0.006395 3 H -0.000042 -0.000062 -0.010541 0.001083 -0.000292 -0.000562 4 H 0.001854 -0.000042 -0.020987 -0.006392 -0.000562 0.000959 5 H 0.002274 -0.002379 0.000214 0.000010 -0.000016 0.000399 6 C 0.397076 0.387641 -0.018452 -0.055783 0.000187 0.000461 7 H 0.474393 -0.024074 0.000460 -0.006375 -0.000011 -0.000005 8 H -0.024074 0.471788 0.000187 0.001084 0.000000 -0.000011 9 C 0.000460 0.000187 5.373113 0.438572 0.387647 0.397092 10 C -0.006375 0.001084 0.438572 5.303739 -0.044478 -0.049730 11 H -0.000011 0.000000 0.387647 -0.044478 0.471723 -0.024076 12 H -0.000005 -0.000011 0.397092 -0.049730 -0.024076 0.474371 13 H 0.000396 -0.000016 -0.042385 0.407692 -0.002377 0.002275 14 C -0.021001 -0.010563 -0.112845 0.438327 0.003384 0.000558 15 H 0.000959 -0.000564 0.000555 -0.049747 -0.000042 0.001855 16 H -0.000564 -0.000292 0.003386 -0.044485 -0.000062 -0.000042 13 14 15 16 1 C 0.000213 -0.018456 0.000460 0.000187 2 C 0.000010 -0.055795 -0.006380 0.001084 3 H -0.000016 0.000187 -0.000011 0.000000 4 H 0.000398 0.000461 -0.000005 -0.000011 5 H 0.000004 0.000220 0.000397 -0.000016 6 C 0.000220 0.093484 -0.021008 -0.010563 7 H 0.000396 -0.021001 0.000959 -0.000564 8 H -0.000016 -0.010563 -0.000564 -0.000292 9 C -0.042385 -0.112845 0.000555 0.003386 10 C 0.407692 0.438327 -0.049747 -0.044485 11 H -0.002377 0.003384 -0.000042 -0.000062 12 H 0.002275 0.000558 0.001855 -0.000042 13 H 0.468733 -0.042374 0.002275 -0.002380 14 C -0.042374 5.373092 0.397083 0.387647 15 H 0.002275 0.397083 0.474413 -0.024073 16 H -0.002380 0.387647 -0.024073 0.471778 Mulliken atomic charges: 1 1 C -0.433382 2 C -0.225044 3 H 0.218423 4 H 0.223834 5 H 0.207328 6 C -0.433409 7 H 0.223840 8 H 0.218403 9 C -0.433378 10 C -0.225052 11 H 0.218431 12 H 0.223847 13 H 0.207332 14 C -0.433409 15 H 0.223833 16 H 0.218405 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008875 2 C -0.017716 6 C 0.008834 9 C 0.008900 10 C -0.017720 14 C 0.008828 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084188 2 C -0.212448 3 H 0.018049 4 H -0.009700 5 H 0.027438 6 C 0.084238 7 H -0.009724 8 H 0.017960 9 C 0.084166 10 C -0.212424 11 H 0.018073 12 H -0.009701 13 H 0.027434 14 C 0.084220 15 H -0.009737 16 H 0.017969 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092536 2 C -0.185011 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.092474 7 H 0.000000 8 H 0.000000 9 C 0.092538 10 C -0.184990 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.092452 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3749 YY= -35.6418 ZZ= -36.8763 XY= -0.0029 XZ= -2.0254 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3225 ZZ= 2.0881 XY= -0.0029 XZ= -2.0254 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= 0.0071 ZZZ= 0.0002 XYY= -0.0004 XXY= 0.0009 XXZ= 0.0007 XZZ= 0.0008 YZZ= -0.0013 YYZ= 0.0000 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6564 YYYY= -308.2234 ZZZZ= -86.4937 XXXY= -0.0195 XXXZ= -13.2377 YYYX= -0.0076 YYYZ= -0.0048 ZZZX= -2.6532 ZZZY= -0.0010 XXYY= -111.4867 XXZZ= -73.4637 YYZZ= -68.8228 XXYZ= -0.0022 YYXZ= -4.0268 ZZXY= -0.0004 N-N= 2.317592385827D+02 E-N=-1.001859469474D+03 KE= 2.312269362179D+02 Exact polarizability: 64.159 -0.003 70.941 -5.801 -0.002 49.763 Approx polarizability: 63.865 -0.002 69.192 -7.396 -0.003 45.876 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 --- -817.8989 -3.8834 -2.0214 -1.4587 -0.0008 -0.0003 Low frequencies --- 0.0005 209.4882 395.9734 ****** 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 -- -817.8989 209.4882 395.9734 Red. masses -- 9.8847 2.2190 6.7662 Frc consts -- 3.8959 0.0574 0.6251 IR Inten -- 5.8517 1.5752 0.0000 Raman Activ -- 0.0003 0.0000 16.9223 Depolar (P) -- 0.2495 0.3198 0.3836 Depolar (U) -- 0.3993 0.4847 0.5545 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 -- 419.1919 421.9809 497.0345 Red. masses -- 4.3759 1.9981 1.8038 Frc consts -- 0.4530 0.2096 0.2626 IR Inten -- 0.0004 6.3593 0.0000 Raman Activ -- 17.2209 0.0016 3.8814 Depolar (P) -- 0.7500 0.7500 0.5425 Depolar (U) -- 0.8571 0.8571 0.7034 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 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 5 1 0.01 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 0.22 -0.05 -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 0.25 -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 -0.22 -0.05 -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 -- 528.0347 574.7494 876.1960 Red. masses -- 1.5775 2.6370 1.6029 Frc consts -- 0.2591 0.5132 0.7250 IR Inten -- 1.2913 0.0000 171.6401 Raman Activ -- 0.0000 36.2011 0.0037 Depolar (P) -- 0.7486 0.7495 0.7194 Depolar (U) -- 0.8562 0.8568 0.8368 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 -0.37 0.03 -0.12 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 -0.34 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 -0.37 -0.03 -0.12 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 0.01 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 -0.32 0.00 -0.17 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 -0.35 0.03 -0.11 10 11 12 A A A Frequencies -- 876.6452 905.2590 909.6379 Red. masses -- 1.3914 1.1815 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0653 30.1878 0.0001 Raman Activ -- 9.7511 0.0001 0.7395 Depolar (P) -- 0.7223 0.4549 0.7500 Depolar (U) -- 0.8388 0.6253 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 0.30 0.02 0.15 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 4 1 -0.13 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 5 1 0.41 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 6 6 0.01 -0.03 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 -0.13 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 8 1 0.30 -0.02 0.15 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 -0.25 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 0.25 13 14 15 A A A Frequencies -- 1019.1412 1087.2134 1097.1498 Red. masses -- 1.2973 1.9466 1.2732 Frc consts -- 0.7939 1.3556 0.9030 IR Inten -- 3.4876 0.0000 38.4271 Raman Activ -- 0.0000 36.3795 0.0000 Depolar (P) -- 0.7397 0.1282 0.3752 Depolar (U) -- 0.8504 0.2272 0.5456 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 -0.02 -0.15 -0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 4 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.24 0.08 0.05 5 1 0.00 0.20 0.00 -0.33 0.00 -0.19 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 0.02 -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 0.02 -0.15 0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 12 1 -0.24 0.29 -0.10 -0.03 -0.09 -0.01 0.24 -0.08 0.05 13 1 0.00 0.20 0.00 0.33 0.00 0.19 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 0.25 0.08 0.05 16 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4339 1135.3702 1137.2771 Red. masses -- 1.0524 1.7026 1.0262 Frc consts -- 0.7605 1.2931 0.7820 IR Inten -- 0.0006 4.2876 2.7749 Raman Activ -- 3.5570 0.0000 0.0000 Depolar (P) -- 0.7500 0.6551 0.4719 Depolar (U) -- 0.8571 0.7916 0.6413 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 -0.06 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 0.32 0.27 -0.10 -0.23 -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 0.32 0.27 -0.10 -0.23 -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 -0.06 19 20 21 A A A Frequencies -- 1164.9287 1221.9376 1247.3274 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0052 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9732 12.5945 7.7137 Depolar (P) -- 0.6645 0.0862 0.7500 Depolar (U) -- 0.7984 0.1587 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 -- 1267.1169 1367.9090 1391.5606 Red. masses -- 1.3423 1.4595 1.8721 Frc consts -- 1.2698 1.6090 2.1359 IR Inten -- 6.2024 2.9380 0.0000 Raman Activ -- 0.0001 0.0001 23.8778 Depolar (P) -- 0.7440 0.7241 0.2107 Depolar (U) -- 0.8532 0.8399 0.3481 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 -0.06 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 -0.06 -0.20 -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 -0.06 -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 -0.06 0.20 -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 -- 1411.9474 1414.4282 1575.2622 Red. masses -- 1.3653 1.9619 1.4005 Frc consts -- 1.6037 2.3126 2.0476 IR Inten -- 0.0001 1.1735 4.9118 Raman Activ -- 26.1078 0.0015 0.0000 Depolar (P) -- 0.7500 0.7256 0.1230 Depolar (U) -- 0.8571 0.8410 0.2190 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 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 5 1 0.00 0.62 0.00 -0.03 0.01 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 0.05 -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 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 13 1 0.00 -0.62 0.00 -0.03 -0.01 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 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9730 1677.7266 1679.4459 Red. masses -- 1.2439 1.4325 1.2232 Frc consts -- 1.8902 2.3757 2.0327 IR Inten -- 0.0000 0.1981 11.5158 Raman Activ -- 18.3137 0.0038 0.0025 Depolar (P) -- 0.7500 0.7483 0.7476 Depolar (U) -- 0.8571 0.8561 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.02 -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 -0.28 0.07 -0.15 -0.32 4 1 0.08 0.26 -0.02 -0.11 -0.33 0.03 -0.07 -0.33 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 -0.35 -0.03 -0.07 0.33 0.05 8 1 0.07 0.19 -0.29 0.01 -0.08 0.30 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 0.32 0.04 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 -- 1680.6964 1732.0564 3299.2193 Red. masses -- 1.2186 2.5182 1.0604 Frc consts -- 2.0282 4.4510 6.8008 IR Inten -- 0.0016 0.0000 19.0018 Raman Activ -- 18.7503 3.3337 0.0069 Depolar (P) -- 0.7470 0.7500 0.5771 Depolar (U) -- 0.8552 0.8571 0.7319 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.02 0.12 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 -0.26 5 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 -0.26 6 6 0.01 0.05 -0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 7 1 0.07 -0.31 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.25 8 1 -0.06 -0.15 0.32 -0.03 -0.02 0.22 -0.11 0.32 0.17 9 6 -0.01 -0.06 0.04 -0.02 -0.12 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 0.31 0.16 12 1 -0.08 0.33 0.05 -0.04 0.32 0.06 0.04 0.01 -0.25 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 0.05 -0.01 -0.26 16 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.11 -0.33 0.17 34 35 36 A A A Frequencies -- 3299.7140 3304.0150 3306.0821 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8398 6.8075 IR Inten -- 0.0028 0.0002 42.1555 Raman Activ -- 48.7144 148.7304 0.0012 Depolar (P) -- 0.7490 0.2699 0.6132 Depolar (U) -- 0.8565 0.4250 0.7602 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 0.33 -0.17 0.10 0.29 -0.15 -0.11 -0.30 0.16 4 1 -0.06 0.01 0.33 -0.04 0.01 0.22 0.05 -0.01 -0.33 5 1 0.00 0.00 0.01 -0.14 0.00 0.36 0.00 0.00 0.01 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 -0.31 -0.04 -0.01 0.23 -0.06 -0.02 0.33 8 1 -0.11 0.31 0.16 0.10 -0.30 -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 0.30 0.16 0.11 -0.31 -0.16 12 1 -0.05 -0.01 0.32 0.04 0.01 -0.23 -0.06 -0.02 0.34 13 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.01 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 -0.22 0.05 -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 -- 3316.8914 3319.4793 3372.5416 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0348 7.4695 IR Inten -- 26.5962 0.0003 6.2390 Raman Activ -- 0.0015 320.3664 0.0032 Depolar (P) -- 0.3735 0.1411 0.5558 Depolar (U) -- 0.5439 0.2473 0.7145 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 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.30 0.14 4 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 -0.06 0.03 0.37 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 0.05 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 -0.01 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 -0.21 -0.04 0.02 0.26 -0.06 0.03 0.36 16 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 40 41 42 A A A Frequencies -- 3378.1399 3378.5647 3383.0522 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4935 7.4896 7.4997 IR Inten -- 0.0015 0.0010 43.2860 Raman Activ -- 122.6078 95.3978 0.0065 Depolar (P) -- 0.6489 0.7401 0.7391 Depolar (U) -- 0.7871 0.8506 0.8500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.05 0.01 0.01 -0.03 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 0.12 0.35 -0.17 -0.07 -0.19 0.09 -0.09 -0.26 0.13 4 1 0.07 -0.03 -0.43 -0.04 0.02 0.27 -0.06 0.03 0.35 5 1 0.06 0.00 -0.15 0.02 0.00 -0.04 -0.06 0.00 0.16 6 6 -0.01 0.02 0.03 -0.02 0.03 0.05 0.01 -0.02 -0.04 7 1 0.04 0.02 -0.24 0.07 0.03 -0.45 -0.06 -0.03 0.37 8 1 0.07 -0.20 -0.10 0.12 -0.34 -0.16 -0.09 0.27 0.13 9 6 0.01 -0.02 -0.03 0.02 -0.03 -0.05 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 -0.07 0.20 0.10 -0.12 0.35 0.17 -0.09 0.27 0.13 12 1 -0.04 -0.02 0.23 -0.07 -0.03 0.46 -0.06 -0.03 0.37 13 1 -0.06 0.00 0.15 -0.02 0.00 0.04 -0.06 0.00 0.16 14 6 0.02 0.03 -0.05 -0.01 -0.01 0.03 0.01 0.02 -0.04 15 1 -0.07 0.03 0.43 0.04 -0.02 -0.27 -0.06 0.03 0.36 16 1 -0.12 -0.35 0.17 0.07 0.19 -0.09 -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 -- 393.12870 447.42505 730.19291 X 0.99990 -0.00018 -0.01382 Y 0.00018 1.00000 -0.00001 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59071 4.03362 2.47160 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.9 (Joules/Mol) 95.77243 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.41 569.72 603.12 607.14 715.12 (Kelvin) 759.72 826.94 1260.65 1261.30 1302.46 1308.76 1466.32 1564.26 1578.55 1593.35 1633.54 1636.29 1676.07 1758.09 1794.62 1823.10 1968.11 2002.14 2031.47 2035.04 2266.45 2310.63 2413.87 2416.34 2418.14 2492.04 4746.83 4747.55 4753.73 4756.71 4772.26 4775.98 4852.33 4860.38 4861.00 4867.45 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.849 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813399D-57 -57.089697 -131.453884 Total V=0 0.129390D+14 13.111902 30.191269 Vib (Bot) 0.216927D-69 -69.663687 -160.406566 Vib (Bot) 1 0.948297D+00 -0.023056 -0.053088 Vib (Bot) 2 0.451445D+00 -0.345395 -0.795302 Vib (Bot) 3 0.419134D+00 -0.377647 -0.869564 Vib (Bot) 4 0.415477D+00 -0.381453 -0.878329 Vib (Bot) 5 0.331537D+00 -0.479468 -1.104017 Vib (Bot) 6 0.303430D+00 -0.517942 -1.192604 Vib (Bot) 7 0.266521D+00 -0.574269 -1.322303 Vib (V=0) 0.345073D+01 0.537912 1.238587 Vib (V=0) 1 0.157204D+01 0.196463 0.452373 Vib (V=0) 2 0.117365D+01 0.069538 0.160117 Vib (V=0) 3 0.115244D+01 0.061617 0.141879 Vib (V=0) 4 0.115009D+01 0.060733 0.139843 Vib (V=0) 5 0.109993D+01 0.041365 0.095247 Vib (V=0) 6 0.108487D+01 0.035377 0.081458 Vib (V=0) 7 0.106660D+01 0.028001 0.064474 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128290D+06 5.108193 11.762048 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005780 0.000053997 -0.000018135 2 6 0.000022465 -0.000005168 0.000008675 3 1 0.000008017 -0.000005952 -0.000005078 4 1 -0.000010819 0.000009706 0.000021943 5 1 -0.000001802 0.000000044 0.000002839 6 6 0.000002683 -0.000052145 0.000027322 7 1 -0.000005152 -0.000018443 -0.000016212 8 1 -0.000004645 0.000006830 -0.000013063 9 6 0.000009385 -0.000023398 0.000009784 10 6 0.000040349 -0.000036795 -0.000037732 11 1 -0.000001542 -0.000008257 -0.000005391 12 1 -0.000005391 -0.000001192 0.000013450 13 1 0.000001887 0.000003665 -0.000005540 14 6 -0.000037279 0.000074715 0.000003012 15 1 -0.000012727 0.000009456 -0.000000238 16 1 0.000000350 -0.000007060 0.000014363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074715 RMS 0.000021428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036233 RMS 0.000005019 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 --- -0.02906 0.00162 0.00600 0.00600 0.00630 Eigenvalues --- 0.00774 0.00813 0.00881 0.01221 0.01372 Eigenvalues --- 0.01512 0.01623 0.01637 0.01645 0.01731 Eigenvalues --- 0.01981 0.02028 0.02181 0.02328 0.02521 Eigenvalues --- 0.02942 0.03316 0.03756 0.04684 0.06441 Eigenvalues --- 0.06519 0.06735 0.08433 0.20353 0.23354 Eigenvalues --- 0.24014 0.25625 0.26216 0.26929 0.27652 Eigenvalues --- 0.28063 0.29715 0.31588 0.32481 0.32816 Eigenvalues --- 0.38942 0.39028 Eigenvectors required to have negative eigenvalues: R21 R4 R26 R6 R23 1 0.30836 -0.30831 0.20182 -0.20179 0.20127 R15 R25 R7 R16 R22 1 -0.20123 0.12491 -0.12489 -0.12237 0.12235 Angle between quadratic step and forces= 81.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030951 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 -0.00001 0.00000 0.00011 0.00011 2.62534 R2 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R3 2.03007 -0.00001 0.00000 -0.00005 -0.00005 2.03002 R4 3.81856 0.00001 0.00000 -0.00050 -0.00050 3.81806 R5 5.05823 0.00001 0.00000 0.00012 0.00012 5.05834 R6 4.64352 0.00001 0.00000 -0.00021 -0.00021 4.64331 R7 4.52081 0.00001 0.00000 -0.00011 -0.00011 4.52070 R8 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R9 2.62542 0.00001 0.00000 -0.00009 -0.00009 2.62534 R10 5.05829 0.00000 0.00000 0.00006 0.00006 5.05834 R11 5.44059 0.00000 0.00000 -0.00004 -0.00004 5.44054 R12 5.24658 0.00000 0.00000 0.00096 0.00096 5.24753 R13 5.05861 0.00000 0.00000 -0.00027 -0.00027 5.05834 R14 5.24859 0.00001 0.00000 -0.00106 -0.00106 5.24753 R15 4.64355 0.00000 0.00000 -0.00024 -0.00024 4.64331 R16 4.52111 0.00000 0.00000 -0.00041 -0.00041 4.52070 R17 5.24691 0.00000 0.00000 0.00062 0.00062 5.24753 R18 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 R19 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R20 5.05874 0.00000 0.00000 -0.00039 -0.00039 5.05834 R21 3.81788 -0.00002 0.00000 0.00019 0.00019 3.81806 R22 4.52059 -0.00001 0.00000 0.00011 0.00011 4.52070 R23 4.64306 -0.00001 0.00000 0.00025 0.00025 4.64331 R24 5.24892 0.00000 0.00000 -0.00139 -0.00139 5.24753 R25 4.52071 0.00000 0.00000 -0.00001 -0.00001 4.52070 R26 4.64307 -0.00001 0.00000 0.00024 0.00024 4.64331 R27 2.62517 0.00000 0.00000 0.00017 0.00017 2.62534 R28 2.03332 0.00000 0.00000 0.00002 0.00002 2.03333 R29 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 R30 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R31 2.62535 0.00004 0.00000 -0.00001 -0.00001 2.62534 R32 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R33 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 2.07701 0.00000 0.00000 0.00007 0.00007 2.07708 A2 2.07495 0.00000 0.00000 -0.00020 -0.00020 2.07474 A3 2.22207 0.00000 0.00000 0.00021 0.00021 2.22228 A4 1.98659 0.00000 0.00000 -0.00008 -0.00008 1.98651 A5 2.28752 0.00000 0.00000 0.00011 0.00011 2.28763 A6 1.51952 0.00000 0.00000 0.00029 0.00029 1.51981 A7 1.49302 0.00000 0.00000 -0.00005 -0.00005 1.49297 A8 1.43586 0.00000 0.00000 -0.00017 -0.00017 1.43568 A9 2.14090 0.00000 0.00000 0.00001 0.00001 2.14092 A10 0.85169 0.00000 0.00000 0.00000 0.00000 0.85169 A11 0.85930 0.00000 0.00000 0.00000 0.00000 0.85930 A12 0.76074 0.00000 0.00000 0.00004 0.00004 0.76077 A13 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A14 2.10322 0.00000 0.00000 -0.00008 -0.00008 2.10314 A15 1.67937 0.00001 0.00000 0.00006 0.00006 1.67943 A16 1.86646 0.00001 0.00000 -0.00006 -0.00006 1.86640 A17 2.06281 0.00000 0.00000 0.00001 0.00001 2.06283 A18 1.90929 0.00000 0.00000 0.00033 0.00033 1.90962 A19 2.13760 0.00000 0.00000 0.00007 0.00007 2.13767 A20 1.51483 0.00000 0.00000 0.00037 0.00037 1.51520 A21 1.90988 0.00000 0.00000 -0.00026 -0.00026 1.90962 A22 1.51552 0.00000 0.00000 -0.00032 -0.00032 1.51520 A23 1.67953 0.00000 0.00000 -0.00010 -0.00010 1.67943 A24 1.86639 0.00000 0.00000 0.00002 0.00002 1.86640 A25 0.93487 0.00001 0.00000 0.00002 0.00002 0.93489 A26 1.03751 0.00001 0.00000 0.00010 0.00010 1.03761 A27 0.77047 0.00000 0.00000 -0.00006 -0.00006 0.77041 A28 0.77030 0.00001 0.00000 0.00011 0.00011 0.77041 A29 1.03770 0.00000 0.00000 -0.00009 -0.00009 1.03761 A30 0.95653 0.00001 0.00000 -0.00002 -0.00002 0.95651 A31 2.07464 0.00000 0.00000 0.00010 0.00010 2.07474 A32 2.07698 0.00000 0.00000 0.00010 0.00010 2.07708 A33 2.22248 0.00000 0.00000 -0.00021 -0.00021 2.22228 A34 1.98656 -0.00001 0.00000 -0.00004 -0.00004 1.98651 A35 2.14099 0.00000 0.00000 -0.00007 -0.00007 2.14092 A36 1.43548 0.00000 0.00000 0.00020 0.00020 1.43569 A37 2.28749 0.00001 0.00000 0.00014 0.00014 2.28763 A38 1.49262 0.00000 0.00000 0.00035 0.00035 1.49297 A39 1.52008 0.00000 0.00000 -0.00027 -0.00027 1.51981 A40 0.85922 0.00001 0.00000 0.00008 0.00008 0.85930 A41 0.85165 0.00001 0.00000 0.00004 0.00004 0.85169 A42 0.76082 0.00000 0.00000 -0.00004 -0.00004 0.76077 A43 0.85163 0.00000 0.00000 0.00005 0.00005 0.85169 A44 0.85932 -0.00001 0.00000 -0.00002 -0.00002 0.85930 A45 2.28752 0.00000 0.00000 0.00011 0.00011 2.28763 A46 0.76075 0.00000 0.00000 0.00003 0.00003 0.76077 A47 2.22205 0.00000 0.00000 0.00023 0.00023 2.22228 A48 1.51951 0.00000 0.00000 0.00030 0.00030 1.51981 A49 1.43568 0.00000 0.00000 0.00001 0.00001 1.43568 A50 1.49307 0.00000 0.00000 -0.00009 -0.00009 1.49297 A51 2.14073 0.00000 0.00000 0.00018 0.00018 2.14092 A52 2.07722 0.00000 0.00000 -0.00015 -0.00015 2.07708 A53 2.07489 0.00000 0.00000 -0.00014 -0.00014 2.07474 A54 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A55 0.93488 0.00000 0.00000 0.00001 0.00001 0.93489 A56 1.03751 0.00000 0.00000 0.00009 0.00009 1.03761 A57 1.90944 0.00000 0.00000 0.00019 0.00019 1.90962 A58 1.67950 0.00000 0.00000 -0.00007 -0.00007 1.67943 A59 0.77048 -0.00001 0.00000 -0.00007 -0.00007 0.77041 A60 0.77030 0.00001 0.00000 0.00011 0.00011 0.77041 A61 2.13776 0.00000 0.00000 -0.00009 -0.00009 2.13767 A62 1.03771 0.00000 0.00000 -0.00010 -0.00010 1.03761 A63 0.95655 0.00000 0.00000 -0.00004 -0.00004 0.95651 A64 1.51497 0.00000 0.00000 0.00023 0.00023 1.51520 A65 1.86635 -0.00001 0.00000 0.00006 0.00006 1.86640 A66 1.67941 0.00000 0.00000 0.00002 0.00002 1.67943 A67 1.90999 0.00000 0.00000 -0.00037 -0.00037 1.90962 A68 1.86648 0.00001 0.00000 -0.00008 -0.00008 1.86640 A69 1.51566 0.00000 0.00000 -0.00046 -0.00046 1.51520 A70 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A71 2.10324 0.00000 0.00000 -0.00010 -0.00010 2.10314 A72 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A73 0.85925 0.00001 0.00000 0.00005 0.00005 0.85930 A74 0.85166 0.00000 0.00000 0.00002 0.00002 0.85169 A75 2.28753 0.00001 0.00000 0.00011 0.00011 2.28763 A76 0.76080 0.00000 0.00000 -0.00002 -0.00002 0.76077 A77 2.14088 0.00001 0.00000 0.00004 0.00004 2.14092 A78 1.49264 0.00000 0.00000 0.00034 0.00034 1.49297 A79 2.22257 0.00000 0.00000 -0.00029 -0.00029 2.22228 A80 1.43540 0.00000 0.00000 0.00029 0.00029 1.43569 A81 1.52007 0.00000 0.00000 -0.00027 -0.00027 1.51981 A82 2.07459 0.00000 0.00000 0.00015 0.00015 2.07474 A83 2.07703 0.00000 0.00000 0.00005 0.00005 2.07708 A84 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 D1 -0.31555 0.00000 0.00000 -0.00002 -0.00002 -0.31556 D2 -3.10263 0.00000 0.00000 -0.00005 -0.00005 -3.10268 D3 -2.33975 0.00000 0.00000 0.00022 0.00022 -2.33952 D4 -1.98421 0.00000 0.00000 0.00037 0.00037 -1.98384 D5 -2.87144 0.00000 0.00000 0.00040 0.00040 -2.87103 D6 0.62466 0.00000 0.00000 0.00037 0.00037 0.62503 D7 1.38755 0.00000 0.00000 0.00064 0.00064 1.38819 D8 1.74309 0.00000 0.00000 0.00079 0.00079 1.74388 D9 1.61162 0.00000 0.00000 0.00068 0.00068 1.61230 D10 -1.17546 0.00000 0.00000 0.00064 0.00064 -1.17482 D11 -0.41258 0.00000 0.00000 0.00092 0.00092 -0.41166 D12 -0.05703 0.00000 0.00000 0.00106 0.00106 -0.05597 D13 2.54982 0.00000 0.00000 0.00008 0.00008 2.54989 D14 3.00863 0.00001 0.00000 0.00015 0.00015 3.00879 D15 -1.98314 0.00000 0.00000 -0.00052 -0.00052 -1.98366 D16 2.15613 0.00000 0.00000 -0.00057 -0.00057 2.15555 D17 3.09858 0.00000 0.00000 0.00072 0.00072 3.09930 D18 -2.72578 0.00000 0.00000 0.00080 0.00080 -2.72499 D19 -1.43437 0.00000 0.00000 0.00013 0.00013 -1.43425 D20 2.70489 0.00000 0.00000 0.00007 0.00007 2.70496 D21 2.07030 0.00000 0.00000 0.00067 0.00067 2.07097 D22 2.52912 0.00000 0.00000 0.00074 0.00074 2.52987 D23 -2.46265 0.00000 0.00000 0.00007 0.00007 -2.46258 D24 1.67661 0.00000 0.00000 0.00002 0.00002 1.67663 D25 -0.62561 0.00000 0.00000 0.00058 0.00058 -0.62503 D26 3.10237 0.00001 0.00000 0.00032 0.00032 3.10268 D27 1.17400 0.00001 0.00000 0.00082 0.00082 1.17482 D28 2.87050 0.00000 0.00000 0.00054 0.00054 2.87104 D29 0.31529 0.00001 0.00000 0.00027 0.00027 0.31556 D30 -1.61307 0.00000 0.00000 0.00077 0.00077 -1.61230 D31 -1.38906 0.00000 0.00000 0.00087 0.00087 -1.38819 D32 2.33892 0.00001 0.00000 0.00061 0.00061 2.33952 D33 0.41055 0.00001 0.00000 0.00111 0.00111 0.41166 D34 -1.74487 0.00000 0.00000 0.00099 0.00099 -1.74387 D35 1.98311 0.00001 0.00000 0.00073 0.00073 1.98384 D36 0.05475 0.00000 0.00000 0.00123 0.00123 0.05597 D37 -1.43435 0.00000 0.00000 0.00010 0.00010 -1.43425 D38 -2.46266 0.00000 0.00000 0.00008 0.00008 -2.46258 D39 -1.98293 0.00000 0.00000 -0.00073 -0.00073 -1.98366 D40 2.70495 0.00000 0.00000 0.00002 0.00002 2.70496 D41 1.67664 0.00000 0.00000 -0.00001 -0.00001 1.67663 D42 2.15637 0.00000 0.00000 -0.00082 -0.00082 2.15555 D43 3.09865 0.00000 0.00000 0.00065 0.00065 3.09930 D44 2.07034 0.00000 0.00000 0.00063 0.00063 2.07097 D45 2.55007 0.00000 0.00000 -0.00018 -0.00018 2.54989 D46 -2.72568 0.00000 0.00000 0.00069 0.00069 -2.72499 D47 2.52920 0.00000 0.00000 0.00067 0.00067 2.52987 D48 3.00893 0.00000 0.00000 -0.00014 -0.00014 3.00879 D49 -2.41948 0.00000 0.00000 -0.00016 -0.00016 -2.41965 D50 2.41971 0.00000 0.00000 -0.00006 -0.00006 2.41965 D51 -3.14080 0.00000 0.00000 -0.00080 -0.00080 3.14159 D52 -1.69821 0.00000 0.00000 0.00050 0.00050 -1.69770 D53 3.14099 -0.00001 0.00000 0.00061 0.00061 -3.14159 D54 -2.41952 0.00000 0.00000 -0.00013 -0.00013 -2.41965 D55 3.14101 0.00000 0.00000 0.00059 0.00059 -3.14159 D56 1.69702 -0.00001 0.00000 0.00069 0.00069 1.69770 D57 2.41969 0.00000 0.00000 -0.00005 -0.00005 2.41965 D58 0.90252 0.00000 0.00000 0.00029 0.00029 0.90281 D59 -1.67689 0.00000 0.00000 0.00026 0.00026 -1.67663 D60 -2.70529 0.00000 0.00000 0.00033 0.00033 -2.70496 D61 -2.15473 0.00000 0.00000 -0.00083 -0.00083 -2.15556 D62 2.46235 0.00000 0.00000 0.00023 0.00023 2.46258 D63 1.43395 0.00000 0.00000 0.00030 0.00030 1.43425 D64 1.98451 0.00000 0.00000 -0.00085 -0.00085 1.98366 D65 -2.07180 0.00000 0.00000 0.00083 0.00083 -2.07097 D66 -3.10020 0.00000 0.00000 0.00090 0.00090 -3.09930 D67 -2.54964 0.00001 0.00000 -0.00025 -0.00025 -2.54989 D68 -2.53071 0.00000 0.00000 0.00084 0.00084 -2.52986 D69 2.72407 0.00000 0.00000 0.00091 0.00091 2.72499 D70 -3.00855 0.00000 0.00000 -0.00024 -0.00024 -3.00879 D71 2.02978 0.00000 0.00000 -0.00037 -0.00037 2.02941 D72 -2.54953 0.00000 0.00000 -0.00037 -0.00037 -2.54989 D73 -3.00843 0.00000 0.00000 -0.00036 -0.00036 -3.00879 D74 -2.15463 0.00000 0.00000 -0.00093 -0.00093 -2.15555 D75 1.98451 0.00000 0.00000 -0.00086 -0.00086 1.98366 D76 -2.07173 0.00000 0.00000 0.00076 0.00076 -2.07097 D77 -2.53063 0.00000 0.00000 0.00077 0.00077 -2.52986 D78 -1.67683 0.00000 0.00000 0.00020 0.00020 -1.67663 D79 2.46231 0.00000 0.00000 0.00027 0.00027 2.46258 D80 -3.10018 0.00001 0.00000 0.00088 0.00088 -3.09930 D81 2.72410 0.00001 0.00000 0.00089 0.00089 2.72499 D82 -2.70528 0.00001 0.00000 0.00032 0.00032 -2.70496 D83 1.43386 0.00001 0.00000 0.00039 0.00039 1.43425 D84 2.02877 0.00000 0.00000 0.00064 0.00064 2.02941 D85 0.90330 0.00000 0.00000 -0.00049 -0.00049 0.90281 D86 -0.41244 0.00000 0.00000 0.00078 0.00078 -0.41166 D87 -0.05692 0.00000 0.00000 0.00095 0.00095 -0.05597 D88 1.61193 0.00000 0.00000 0.00037 0.00037 1.61230 D89 -1.17528 0.00000 0.00000 0.00047 0.00047 -1.17482 D90 -2.33980 0.00000 0.00000 0.00027 0.00027 -2.33952 D91 -1.98428 0.00000 0.00000 0.00044 0.00044 -1.98384 D92 -0.31543 0.00000 0.00000 -0.00014 -0.00014 -0.31556 D93 -3.10264 0.00000 0.00000 -0.00004 -0.00004 -3.10268 D94 1.38736 0.00000 0.00000 0.00083 0.00083 1.38819 D95 1.74288 0.00000 0.00000 0.00100 0.00100 1.74388 D96 -2.87146 0.00000 0.00000 0.00042 0.00042 -2.87103 D97 0.62451 0.00000 0.00000 0.00052 0.00052 0.62503 D98 0.41051 0.00000 0.00000 0.00114 0.00114 0.41166 D99 -1.38899 0.00000 0.00000 0.00080 0.00080 -1.38819 D100 2.33899 0.00000 0.00000 0.00053 0.00053 2.33952 D101 0.05471 0.00001 0.00000 0.00127 0.00126 0.05597 D102 -1.74480 0.00000 0.00000 0.00092 0.00092 -1.74387 D103 1.98319 0.00001 0.00000 0.00065 0.00065 1.98384 D104 1.17395 0.00000 0.00000 0.00087 0.00087 1.17482 D105 -0.62556 0.00000 0.00000 0.00052 0.00052 -0.62503 D106 3.10243 0.00000 0.00000 0.00025 0.00025 3.10268 D107 -1.61326 0.00001 0.00000 0.00096 0.00096 -1.61230 D108 2.87042 0.00000 0.00000 0.00061 0.00061 2.87104 D109 0.31522 0.00001 0.00000 0.00034 0.00034 0.31556 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001742 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-3.995504D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6767 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4572 -DE/DX = 0.0 ! ! R7 R(1,12) 2.3923 -DE/DX = 0.0 ! ! R8 R(2,5) 1.0758 -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(2,10) 2.879 -DE/DX = 0.0 ! ! R12 R(2,12) 2.7764 -DE/DX = 0.0 ! ! R13 R(2,14) 2.6769 -DE/DX = 0.0 ! ! R14 R(2,15) 2.7774 -DE/DX = 0.0 ! ! R15 R(3,9) 2.4573 -DE/DX = 0.0 ! ! R16 R(4,9) 2.3925 -DE/DX = 0.0 ! ! R17 R(4,10) 2.7765 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,8) 1.076 -DE/DX = 0.0 ! ! R20 R(6,10) 2.677 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0203 -DE/DX = 0.0 ! ! R22 R(6,15) 2.3922 -DE/DX = 0.0 ! ! R23 R(6,16) 2.457 -DE/DX = 0.0 ! ! R24 R(7,10) 2.7776 -DE/DX = 0.0 ! ! R25 R(7,14) 2.3923 -DE/DX = 0.0 ! ! R26 R(8,14) 2.457 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R30 R(10,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(10,14) 1.3893 -DE/DX = 0.0 ! ! R32 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R33 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0039 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8856 -DE/DX = 0.0 ! ! A3 A(2,1,11) 127.315 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8233 -DE/DX = 0.0 ! ! A5 A(3,1,10) 131.0654 -DE/DX = 0.0 ! ! A6 A(3,1,11) 87.062 -DE/DX = 0.0 ! ! A7 A(3,1,12) 85.544 -DE/DX = 0.0 ! ! A8 A(4,1,11) 82.2685 -DE/DX = 0.0 ! ! A9 A(4,1,12) 122.6648 -DE/DX = 0.0 ! ! A10 A(10,1,11) 48.798 -DE/DX = 0.0 ! ! A11 A(10,1,12) 49.2345 -DE/DX = 0.0 ! ! A12 A(11,1,12) 43.5869 -DE/DX = 0.0 ! ! A13 A(1,2,5) 118.1869 -DE/DX = 0.0 ! ! A14 A(1,2,6) 120.5058 -DE/DX = 0.0 ! ! A15 A(1,2,14) 96.2209 -DE/DX = 0.0 ! ! A16 A(1,2,15) 106.9404 -DE/DX = 0.0 ! ! A17 A(5,2,6) 118.1906 -DE/DX = 0.0 ! ! A18 A(5,2,9) 109.3945 -DE/DX = 0.0 ! ! A19 A(5,2,10) 122.4753 -DE/DX = 0.0 ! ! A20 A(5,2,12) 86.7934 -DE/DX = 0.0 ! ! A21 A(5,2,14) 109.4282 -DE/DX = 0.0 ! ! A22 A(5,2,15) 86.8329 -DE/DX = 0.0 ! ! A23 A(6,2,9) 96.23 -DE/DX = 0.0 ! ! A24 A(6,2,12) 106.936 -DE/DX = 0.0 ! ! A25 A(9,2,14) 53.564 -DE/DX = 0.0 ! ! A26 A(9,2,15) 59.4448 -DE/DX = 0.0 ! ! A27 A(10,2,12) 44.1444 -DE/DX = 0.0 ! ! A28 A(10,2,15) 44.1349 -DE/DX = 0.0 ! ! A29 A(12,2,14) 59.4558 -DE/DX = 0.0 ! ! A30 A(12,2,15) 54.8053 -DE/DX = 0.0 ! ! A31 A(2,6,7) 118.8683 -DE/DX = 0.0 ! ! A32 A(2,6,8) 119.0021 -DE/DX = 0.0 ! ! A33 A(2,6,16) 127.3389 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8213 -DE/DX = 0.0 ! ! A35 A(7,6,15) 122.6697 -DE/DX = 0.0 ! ! A36 A(7,6,16) 82.2471 -DE/DX = 0.0 ! ! A37 A(8,6,10) 131.0636 -DE/DX = 0.0 ! ! A38 A(8,6,15) 85.5209 -DE/DX = 0.0 ! ! A39 A(8,6,16) 87.0942 -DE/DX = 0.0 ! ! A40 A(10,6,15) 49.2298 -DE/DX = 0.0 ! ! A41 A(10,6,16) 48.796 -DE/DX = 0.0 ! ! A42 A(15,6,16) 43.5915 -DE/DX = 0.0 ! ! A43 A(2,9,3) 48.7951 -DE/DX = 0.0 ! ! A44 A(2,9,4) 49.2354 -DE/DX = 0.0 ! ! A45 A(2,9,11) 131.0653 -DE/DX = 0.0 ! ! A46 A(3,9,4) 43.5875 -DE/DX = 0.0 ! ! A47 A(3,9,10) 127.3141 -DE/DX = 0.0 ! ! A48 A(3,9,11) 87.0613 -DE/DX = 0.0 ! ! A49 A(3,9,12) 82.2582 -DE/DX = 0.0 ! ! A50 A(4,9,11) 85.5464 -DE/DX = 0.0 ! ! A51 A(4,9,12) 122.6551 -DE/DX = 0.0 ! ! A52 A(10,9,11) 119.0161 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8824 -DE/DX = 0.0 ! ! A54 A(11,9,12) 113.8194 -DE/DX = 0.0 ! ! A55 A(1,10,6) 53.5648 -DE/DX = 0.0 ! ! A56 A(1,10,7) 59.4452 -DE/DX = 0.0 ! ! A57 A(1,10,13) 109.4027 -DE/DX = 0.0 ! ! A58 A(1,10,14) 96.2282 -DE/DX = 0.0 ! ! A59 A(2,10,4) 44.1454 -DE/DX = 0.0 ! ! A60 A(2,10,7) 44.1347 -DE/DX = 0.0 ! ! A61 A(2,10,13) 122.4846 -DE/DX = 0.0 ! ! A62 A(4,10,6) 59.4564 -DE/DX = 0.0 ! ! A63 A(4,10,7) 54.8063 -DE/DX = 0.0 ! ! A64 A(4,10,13) 86.8017 -DE/DX = 0.0 ! ! A65 A(4,10,14) 106.9339 -DE/DX = 0.0 ! ! A66 A(6,10,9) 96.2231 -DE/DX = 0.0 ! ! A67 A(6,10,13) 109.4345 -DE/DX = 0.0 ! ! A68 A(7,10,9) 106.9416 -DE/DX = 0.0 ! ! A69 A(7,10,13) 86.841 -DE/DX = 0.0 ! ! A70 A(9,10,13) 118.1888 -DE/DX = 0.0 ! ! A71 A(9,10,14) 120.5067 -DE/DX = 0.0 ! ! A72 A(13,10,14) 118.1902 -DE/DX = 0.0 ! ! A73 A(2,14,7) 49.2314 -DE/DX = 0.0 ! ! A74 A(2,14,8) 48.7968 -DE/DX = 0.0 ! ! A75 A(2,14,16) 131.0656 -DE/DX = 0.0 ! ! A76 A(7,14,8) 43.5903 -DE/DX = 0.0 ! ! A77 A(7,14,15) 122.6633 -DE/DX = 0.0 ! ! A78 A(7,14,16) 85.5219 -DE/DX = 0.0 ! ! A79 A(8,14,10) 127.3437 -DE/DX = 0.0 ! ! A80 A(8,14,15) 82.2422 -DE/DX = 0.0 ! ! A81 A(8,14,16) 87.0938 -DE/DX = 0.0 ! ! A82 A(10,14,15) 118.8655 -DE/DX = 0.0 ! ! A83 A(10,14,16) 119.005 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8211 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -18.0795 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.7676 -DE/DX = 0.0 ! ! D3 D(3,1,2,14) -134.0577 -DE/DX = 0.0 ! ! D4 D(3,1,2,15) -113.6866 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) -164.5212 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) 35.7906 -DE/DX = 0.0 ! ! D7 D(4,1,2,14) 79.5006 -DE/DX = 0.0 ! ! D8 D(4,1,2,15) 99.8716 -DE/DX = 0.0 ! ! D9 D(11,1,2,5) 92.3393 -DE/DX = 0.0 ! ! D10 D(11,1,2,6) -67.3489 -DE/DX = 0.0 ! ! D11 D(11,1,2,14) -23.6389 -DE/DX = 0.0 ! ! D12 D(11,1,2,15) -3.2679 -DE/DX = 0.0 ! ! D13 D(3,1,10,6) 146.0937 -DE/DX = 0.0 ! ! D14 D(3,1,10,7) 172.382 -DE/DX = 0.0 ! ! D15 D(3,1,10,13) -113.6257 -DE/DX = 0.0 ! ! D16 D(3,1,10,14) 123.5369 -DE/DX = 0.0 ! ! D17 D(11,1,10,6) 177.5358 -DE/DX = 0.0 ! ! D18 D(11,1,10,7) -156.1759 -DE/DX = 0.0 ! ! D19 D(11,1,10,13) -82.1836 -DE/DX = 0.0 ! ! D20 D(11,1,10,14) 154.979 -DE/DX = 0.0 ! ! D21 D(12,1,10,6) 118.6197 -DE/DX = 0.0 ! ! D22 D(12,1,10,7) 144.908 -DE/DX = 0.0 ! ! D23 D(12,1,10,13) -141.0997 -DE/DX = 0.0 ! ! D24 D(12,1,10,14) 96.063 -DE/DX = 0.0 ! ! D25 D(1,2,6,7) -35.8451 -DE/DX = 0.0 ! ! D26 D(1,2,6,8) 177.7524 -DE/DX = 0.0 ! ! D27 D(1,2,6,16) 67.2652 -DE/DX = 0.0 ! ! D28 D(5,2,6,7) 164.4675 -DE/DX = 0.0 ! ! D29 D(5,2,6,8) 18.065 -DE/DX = 0.0 ! ! D30 D(5,2,6,16) -92.4223 -DE/DX = 0.0 ! ! D31 D(9,2,6,7) -79.5874 -DE/DX = 0.0 ! ! D32 D(9,2,6,8) 134.0101 -DE/DX = 0.0 ! ! D33 D(9,2,6,16) 23.5229 -DE/DX = 0.0 ! ! D34 D(12,2,6,7) -99.9735 -DE/DX = 0.0 ! ! D35 D(12,2,6,8) 113.624 -DE/DX = 0.0 ! ! D36 D(12,2,6,16) 3.1368 -DE/DX = 0.0 ! ! D37 D(5,2,9,3) -82.1822 -DE/DX = 0.0 ! ! D38 D(5,2,9,4) -141.1 -DE/DX = 0.0 ! ! D39 D(5,2,9,11) -113.6135 -DE/DX = 0.0 ! ! D40 D(6,2,9,3) 154.9822 -DE/DX = 0.0 ! ! D41 D(6,2,9,4) 96.0643 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) 123.5509 -DE/DX = 0.0 ! ! D43 D(14,2,9,3) 177.5398 -DE/DX = 0.0 ! ! D44 D(14,2,9,4) 118.6219 -DE/DX = 0.0 ! ! D45 D(14,2,9,11) 146.1085 -DE/DX = 0.0 ! ! D46 D(15,2,9,3) -156.1697 -DE/DX = 0.0 ! ! D47 D(15,2,9,4) 144.9124 -DE/DX = 0.0 ! ! D48 D(15,2,9,11) 172.399 -DE/DX = 0.0 ! ! D49 D(5,2,10,4) -138.6262 -DE/DX = 0.0 ! ! D50 D(5,2,10,7) 138.6392 -DE/DX = 0.0 ! ! D51 D(5,2,10,13) 180.0456 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) -97.3 -DE/DX = 0.0 ! ! D53 D(12,2,10,7) -180.0347 -DE/DX = 0.0 ! ! D54 D(12,2,10,13) -138.6282 -DE/DX = 0.0 ! ! D55 D(15,2,10,4) -180.0336 -DE/DX = 0.0 ! ! D56 D(15,2,10,7) 97.2318 -DE/DX = 0.0 ! ! D57 D(15,2,10,13) 138.6383 -DE/DX = 0.0 ! ! D58 D(9,2,12,1) 51.7108 -DE/DX = 0.0 ! ! D59 D(1,2,14,7) -96.0786 -DE/DX = 0.0 ! ! D60 D(1,2,14,8) -155.0017 -DE/DX = 0.0 ! ! D61 D(1,2,14,16) -123.4568 -DE/DX = 0.0 ! ! D62 D(5,2,14,7) 141.0822 -DE/DX = 0.0 ! ! D63 D(5,2,14,8) 82.1591 -DE/DX = 0.0 ! ! D64 D(5,2,14,16) 113.704 -DE/DX = 0.0 ! ! D65 D(9,2,14,7) -118.7055 -DE/DX = 0.0 ! ! D66 D(9,2,14,8) -177.6286 -DE/DX = 0.0 ! ! D67 D(9,2,14,16) -146.0837 -DE/DX = 0.0 ! ! D68 D(12,2,14,7) -144.999 -DE/DX = 0.0 ! ! D69 D(12,2,14,8) 156.078 -DE/DX = 0.0 ! ! D70 D(12,2,14,16) -172.3772 -DE/DX = 0.0 ! ! D71 D(1,4,9,10) 116.2976 -DE/DX = 0.0 ! ! D72 D(8,6,10,1) -146.0772 -DE/DX = 0.0 ! ! D73 D(8,6,10,4) -172.3705 -DE/DX = 0.0 ! ! D74 D(8,6,10,9) -123.4511 -DE/DX = 0.0 ! ! D75 D(8,6,10,13) 113.7043 -DE/DX = 0.0 ! ! D76 D(15,6,10,1) -118.7014 -DE/DX = 0.0 ! ! D77 D(15,6,10,4) -144.9946 -DE/DX = 0.0 ! ! D78 D(15,6,10,9) -96.0752 -DE/DX = 0.0 ! ! D79 D(15,6,10,13) 141.0802 -DE/DX = 0.0 ! ! D80 D(16,6,10,1) -177.6273 -DE/DX = 0.0 ! ! D81 D(16,6,10,4) 156.0795 -DE/DX = 0.0 ! ! D82 D(16,6,10,9) -155.0011 -DE/DX = 0.0 ! ! D83 D(16,6,10,13) 82.1543 -DE/DX = 0.0 ! ! D84 D(14,6,15,2) 116.2399 -DE/DX = 0.0 ! ! D85 D(6,7,10,14) 51.7554 -DE/DX = 0.0 ! ! D86 D(3,9,10,6) -23.6311 -DE/DX = 0.0 ! ! D87 D(3,9,10,7) -3.2613 -DE/DX = 0.0 ! ! D88 D(3,9,10,13) 92.3568 -DE/DX = 0.0 ! ! D89 D(3,9,10,14) -67.3388 -DE/DX = 0.0 ! ! D90 D(11,9,10,6) -134.0605 -DE/DX = 0.0 ! ! D91 D(11,9,10,7) -113.6908 -DE/DX = 0.0 ! ! D92 D(11,9,10,13) -18.0726 -DE/DX = 0.0 ! ! D93 D(11,9,10,14) -177.7682 -DE/DX = 0.0 ! ! D94 D(12,9,10,6) 79.4897 -DE/DX = 0.0 ! ! D95 D(12,9,10,7) 99.8595 -DE/DX = 0.0 ! ! D96 D(12,9,10,13) -164.5224 -DE/DX = 0.0 ! ! D97 D(12,9,10,14) 35.782 -DE/DX = 0.0 ! ! D98 D(1,10,14,8) 23.5207 -DE/DX = 0.0 ! ! D99 D(1,10,14,15) -79.5834 -DE/DX = 0.0 ! ! D100 D(1,10,14,16) 134.0145 -DE/DX = 0.0 ! ! D101 D(4,10,14,8) 3.1346 -DE/DX = 0.0 ! ! D102 D(4,10,14,15) -99.9695 -DE/DX = 0.0 ! ! D103 D(4,10,14,16) 113.6284 -DE/DX = 0.0 ! ! D104 D(9,10,14,8) 67.2624 -DE/DX = 0.0 ! ! D105 D(9,10,14,15) -35.8417 -DE/DX = 0.0 ! ! D106 D(9,10,14,16) 177.7562 -DE/DX = 0.0 ! ! D107 D(13,10,14,8) -92.4329 -DE/DX = 0.0 ! ! D108 D(13,10,14,15) 164.463 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 13:14:02 2013.