Entering Link 1 = C:\G09W\l1.exe PID= 3048. 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 07-Mar-2013 ****************************************** %chk=E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\Chair and Boat\Chair_TS_Froze n_Coord.chk -------------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq hf/3-21g geom=connectivity -------------------------------------------------------------- 1/5=1,10=4,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=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=4,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ FrozenCoorOpt+Freq ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.36513 -2.04988 0.22069 H -0.33887 -3.12294 0.18559 H -0.53082 -1.52891 -0.70173 C -0.19099 -1.36636 1.41672 H -0.22698 -0.29169 1.3911 C 0.02671 -1.97899 2.64362 H 0.15517 -1.40482 3.54003 H 0.07258 -3.0485 2.72974 C 2.26043 -2.27572 2.23825 H 2.24269 -1.20195 2.24648 H 2.51081 -2.77313 3.15456 C 1.96954 -2.98958 1.08335 H 2.00314 -4.06341 1.13455 C 1.63826 -2.40828 -0.13335 H 1.42159 -3.00519 -0.99734 H 1.58939 -1.34114 -0.24377 The following ModRedundant input section has been read: B 6 14 F B 1 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0723 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 3.3189 frozen, calculate D2E/DX2 analyt! ! R5 R(1,12) 2.6604 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.0658 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.364 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.1303 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.4804 calculate D2E/DX2 analytically ! ! R10 R(2,14) 2.1264 calculate D2E/DX2 analytically ! ! R11 R(3,14) 2.4086 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.5765 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.6143 calculate D2E/DX2 analytically ! ! R16 R(4,16) 2.4347 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.2895 calculate D2E/DX2 analytically ! ! R20 R(6,10) 2.3816 calculate D2E/DX2 analytically ! ! R21 R(6,11) 2.6575 calculate D2E/DX2 analytically ! ! R22 R(6,14) 3.2393 frozen, calculate D2E/DX2 analyt! ! R23 R(7,9) 2.624 calculate D2E/DX2 analytically ! ! R24 R(8,9) 2.3718 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.5125 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.0723 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4593 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.127 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 63.9541 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 107.629 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 121.4137 calculate D2E/DX2 analytically ! ! A6 A(3,1,12) 125.8849 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 82.5237 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 78.0282 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 77.5559 calculate D2E/DX2 analytically ! ! A10 A(4,1,15) 123.2259 calculate D2E/DX2 analytically ! ! A11 A(12,1,15) 50.2886 calculate D2E/DX2 analytically ! ! A12 A(12,1,16) 51.9073 calculate D2E/DX2 analytically ! ! A13 A(15,1,16) 47.8306 calculate D2E/DX2 analytically ! ! A14 A(1,4,5) 117.8484 calculate D2E/DX2 analytically ! ! A15 A(1,4,6) 124.3033 calculate D2E/DX2 analytically ! ! A16 A(1,4,10) 115.2951 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 117.8484 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 88.5976 calculate D2E/DX2 analytically ! ! A19 A(5,4,14) 114.0485 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 89.8785 calculate D2E/DX2 analytically ! ! A21 A(6,4,14) 103.7897 calculate D2E/DX2 analytically ! ! A22 A(6,4,16) 119.5085 calculate D2E/DX2 analytically ! ! A23 A(10,4,14) 63.6058 calculate D2E/DX2 analytically ! ! A24 A(10,4,16) 61.8525 calculate D2E/DX2 analytically ! ! A25 A(4,6,7) 121.4137 calculate D2E/DX2 analytically ! ! A26 A(4,6,8) 121.127 calculate D2E/DX2 analytically ! ! A27 A(4,6,9) 93.0782 calculate D2E/DX2 analytically ! ! A28 A(4,6,11) 116.6334 calculate D2E/DX2 analytically ! ! A29 A(7,6,8) 117.4593 calculate D2E/DX2 analytically ! ! A30 A(7,6,10) 81.5597 calculate D2E/DX2 analytically ! ! A31 A(7,6,11) 83.529 calculate D2E/DX2 analytically ! ! A32 A(8,6,10) 107.3706 calculate D2E/DX2 analytically ! ! A33 A(8,6,11) 69.3335 calculate D2E/DX2 analytically ! ! A34 A(10,6,11) 42.2537 calculate D2E/DX2 analytically ! ! A35 A(6,8,12) 87.498 calculate D2E/DX2 analytically ! ! A36 A(6,9,12) 90.5446 calculate D2E/DX2 analytically ! ! A37 A(7,9,8) 42.7134 calculate D2E/DX2 analytically ! ! A38 A(7,9,10) 69.5793 calculate D2E/DX2 analytically ! ! A39 A(7,9,11) 85.2591 calculate D2E/DX2 analytically ! ! A40 A(7,9,12) 114.5313 calculate D2E/DX2 analytically ! ! A41 A(8,9,10) 107.995 calculate D2E/DX2 analytically ! ! A42 A(8,9,11) 83.5213 calculate D2E/DX2 analytically ! ! A43 A(10,9,11) 117.4593 calculate D2E/DX2 analytically ! ! A44 A(10,9,12) 121.127 calculate D2E/DX2 analytically ! ! A45 A(11,9,12) 121.4137 calculate D2E/DX2 analytically ! ! A46 A(4,10,9) 87.0962 calculate D2E/DX2 analytically ! ! A47 A(1,12,8) 63.7809 calculate D2E/DX2 analytically ! ! A48 A(1,12,9) 105.7804 calculate D2E/DX2 analytically ! ! A49 A(1,12,13) 113.2963 calculate D2E/DX2 analytically ! ! A50 A(2,12,8) 62.1767 calculate D2E/DX2 analytically ! ! A51 A(2,12,9) 121.5772 calculate D2E/DX2 analytically ! ! A52 A(2,12,13) 89.5773 calculate D2E/DX2 analytically ! ! A53 A(8,12,13) 88.2218 calculate D2E/DX2 analytically ! ! A54 A(8,12,14) 113.821 calculate D2E/DX2 analytically ! ! A55 A(9,12,13) 117.8484 calculate D2E/DX2 analytically ! ! A56 A(9,12,14) 124.3033 calculate D2E/DX2 analytically ! ! A57 A(13,12,14) 117.8484 calculate D2E/DX2 analytically ! ! A58 A(2,14,3) 47.2148 calculate D2E/DX2 analytically ! ! A59 A(2,14,4) 52.7289 calculate D2E/DX2 analytically ! ! A60 A(2,14,15) 75.2783 calculate D2E/DX2 analytically ! ! A61 A(2,14,16) 107.8824 calculate D2E/DX2 analytically ! ! A62 A(3,14,4) 50.526 calculate D2E/DX2 analytically ! ! A63 A(3,14,12) 125.0635 calculate D2E/DX2 analytically ! ! A64 A(3,14,15) 80.2773 calculate D2E/DX2 analytically ! ! A65 A(3,14,16) 64.6575 calculate D2E/DX2 analytically ! ! A66 A(4,14,12) 79.2945 calculate D2E/DX2 analytically ! ! A67 A(4,14,15) 123.9339 calculate D2E/DX2 analytically ! ! A68 A(12,14,15) 121.4137 calculate D2E/DX2 analytically ! ! A69 A(12,14,16) 121.127 calculate D2E/DX2 analytically ! ! A70 A(15,14,16) 117.4593 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9887 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0044 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,10) 77.3345 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -0.0205 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 179.9864 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,10) -102.6747 calculate D2E/DX2 analytically ! ! D7 D(12,1,4,5) 124.631 calculate D2E/DX2 analytically ! ! D8 D(12,1,4,6) -55.3621 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,10) 21.9768 calculate D2E/DX2 analytically ! ! D10 D(15,1,4,5) 102.5586 calculate D2E/DX2 analytically ! ! D11 D(15,1,4,6) -77.4346 calculate D2E/DX2 analytically ! ! D12 D(15,1,4,10) -0.0956 calculate D2E/DX2 analytically ! ! D13 D(3,1,12,8) 170.7665 calculate D2E/DX2 analytically ! ! D14 D(3,1,12,9) 115.7489 calculate D2E/DX2 analytically ! ! D15 D(3,1,12,13) -113.6942 calculate D2E/DX2 analytically ! ! D16 D(4,1,12,8) 50.8231 calculate D2E/DX2 analytically ! ! D17 D(4,1,12,9) -4.1945 calculate D2E/DX2 analytically ! ! D18 D(4,1,12,13) 126.3625 calculate D2E/DX2 analytically ! ! D19 D(15,1,12,8) -153.2955 calculate D2E/DX2 analytically ! ! D20 D(15,1,12,9) 151.6869 calculate D2E/DX2 analytically ! ! D21 D(15,1,12,13) -77.7561 calculate D2E/DX2 analytically ! ! D22 D(16,1,12,8) 143.9484 calculate D2E/DX2 analytically ! ! D23 D(16,1,12,9) 88.9307 calculate D2E/DX2 analytically ! ! D24 D(16,1,12,13) -140.5123 calculate D2E/DX2 analytically ! ! D25 D(1,2,12,14) -60.7782 calculate D2E/DX2 analytically ! ! D26 D(1,4,6,7) -179.9864 calculate D2E/DX2 analytically ! ! D27 D(1,4,6,8) 0.0044 calculate D2E/DX2 analytically ! ! D28 D(1,4,6,9) 81.3394 calculate D2E/DX2 analytically ! ! D29 D(1,4,6,11) 80.8912 calculate D2E/DX2 analytically ! ! D30 D(5,4,6,7) 0.0205 calculate D2E/DX2 analytically ! ! D31 D(5,4,6,8) -179.9887 calculate D2E/DX2 analytically ! ! D32 D(5,4,6,9) -98.6537 calculate D2E/DX2 analytically ! ! D33 D(5,4,6,11) -99.1019 calculate D2E/DX2 analytically ! ! D34 D(14,4,6,7) 127.194 calculate D2E/DX2 analytically ! ! D35 D(14,4,6,8) -52.8152 calculate D2E/DX2 analytically ! ! D36 D(14,4,6,9) 28.5198 calculate D2E/DX2 analytically ! ! D37 D(14,4,6,11) 28.0716 calculate D2E/DX2 analytically ! ! D38 D(16,4,6,7) 107.2533 calculate D2E/DX2 analytically ! ! D39 D(16,4,6,8) -72.7558 calculate D2E/DX2 analytically ! ! D40 D(16,4,6,9) 8.5792 calculate D2E/DX2 analytically ! ! D41 D(16,4,6,11) 8.131 calculate D2E/DX2 analytically ! ! D42 D(1,4,10,9) -58.2563 calculate D2E/DX2 analytically ! ! D43 D(5,4,10,9) -178.6048 calculate D2E/DX2 analytically ! ! D44 D(14,4,10,9) -60.7509 calculate D2E/DX2 analytically ! ! D45 D(16,4,10,9) -87.9922 calculate D2E/DX2 analytically ! ! D46 D(5,4,14,2) -139.7983 calculate D2E/DX2 analytically ! ! D47 D(5,4,14,3) -78.4213 calculate D2E/DX2 analytically ! ! D48 D(5,4,14,12) 125.6394 calculate D2E/DX2 analytically ! ! D49 D(5,4,14,15) -113.5543 calculate D2E/DX2 analytically ! ! D50 D(6,4,14,2) 90.6899 calculate D2E/DX2 analytically ! ! D51 D(6,4,14,3) 152.0669 calculate D2E/DX2 analytically ! ! D52 D(6,4,14,12) -3.8724 calculate D2E/DX2 analytically ! ! D53 D(6,4,14,15) 116.9338 calculate D2E/DX2 analytically ! ! D54 D(10,4,14,2) 144.7608 calculate D2E/DX2 analytically ! ! D55 D(10,4,14,3) -153.8622 calculate D2E/DX2 analytically ! ! D56 D(10,4,14,12) 50.1985 calculate D2E/DX2 analytically ! ! D57 D(10,4,14,15) 171.0048 calculate D2E/DX2 analytically ! ! D58 D(14,4,16,1) 61.2984 calculate D2E/DX2 analytically ! ! D59 D(4,6,8,12) 58.3763 calculate D2E/DX2 analytically ! ! D60 D(7,6,8,12) -121.6325 calculate D2E/DX2 analytically ! ! D61 D(10,6,8,12) -32.2489 calculate D2E/DX2 analytically ! ! D62 D(11,6,8,12) -51.0084 calculate D2E/DX2 analytically ! ! D63 D(4,6,9,12) -57.1621 calculate D2E/DX2 analytically ! ! D64 D(6,8,12,1) -60.9995 calculate D2E/DX2 analytically ! ! D65 D(6,8,12,2) -87.6905 calculate D2E/DX2 analytically ! ! D66 D(6,8,12,13) -178.1511 calculate D2E/DX2 analytically ! ! D67 D(6,8,12,14) -58.338 calculate D2E/DX2 analytically ! ! D68 D(7,9,10,4) -50.5611 calculate D2E/DX2 analytically ! ! D69 D(8,9,10,4) -31.5202 calculate D2E/DX2 analytically ! ! D70 D(11,9,10,4) -123.5316 calculate D2E/DX2 analytically ! ! D71 D(12,9,10,4) 56.4596 calculate D2E/DX2 analytically ! ! D72 D(6,9,12,1) 28.317 calculate D2E/DX2 analytically ! ! D73 D(6,9,12,2) 8.787 calculate D2E/DX2 analytically ! ! D74 D(6,9,12,13) -99.5704 calculate D2E/DX2 analytically ! ! D75 D(6,9,12,14) 80.4365 calculate D2E/DX2 analytically ! ! D76 D(7,9,12,1) 27.9468 calculate D2E/DX2 analytically ! ! D77 D(7,9,12,2) 8.4167 calculate D2E/DX2 analytically ! ! D78 D(7,9,12,13) -99.9406 calculate D2E/DX2 analytically ! ! D79 D(7,9,12,14) 80.0663 calculate D2E/DX2 analytically ! ! D80 D(10,9,12,1) -52.1239 calculate D2E/DX2 analytically ! ! D81 D(10,9,12,2) -71.654 calculate D2E/DX2 analytically ! ! D82 D(10,9,12,13) 179.9887 calculate D2E/DX2 analytically ! ! D83 D(10,9,12,14) -0.0044 calculate D2E/DX2 analytically ! ! D84 D(11,9,12,1) 127.8669 calculate D2E/DX2 analytically ! ! D85 D(11,9,12,2) 108.3369 calculate D2E/DX2 analytically ! ! D86 D(11,9,12,13) -0.0205 calculate D2E/DX2 analytically ! ! D87 D(11,9,12,14) 179.9864 calculate D2E/DX2 analytically ! ! D88 D(8,12,14,3) -0.4464 calculate D2E/DX2 analytically ! ! D89 D(8,12,14,4) 22.1658 calculate D2E/DX2 analytically ! ! D90 D(8,12,14,15) -101.2176 calculate D2E/DX2 analytically ! ! D91 D(8,12,14,16) 78.7733 calculate D2E/DX2 analytically ! ! D92 D(9,12,14,3) -79.2152 calculate D2E/DX2 analytically ! ! D93 D(9,12,14,4) -56.603 calculate D2E/DX2 analytically ! ! D94 D(9,12,14,15) -179.9864 calculate D2E/DX2 analytically ! ! D95 D(9,12,14,16) 0.0044 calculate D2E/DX2 analytically ! ! D96 D(13,12,14,3) 100.7916 calculate D2E/DX2 analytically ! ! D97 D(13,12,14,4) 123.4038 calculate D2E/DX2 analytically ! ! D98 D(13,12,14,15) 0.0205 calculate D2E/DX2 analytically ! ! D99 D(13,12,14,16) -179.9887 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 -0.365134 -2.049879 0.220693 2 1 0 -0.338869 -3.122935 0.185593 3 1 0 -0.530822 -1.528913 -0.701734 4 6 0 -0.190987 -1.366358 1.416719 5 1 0 -0.226985 -0.291688 1.391100 6 6 0 0.026713 -1.978993 2.643622 7 1 0 0.155174 -1.404816 3.540030 8 1 0 0.072582 -3.048504 2.729739 9 6 0 2.260434 -2.275723 2.238248 10 1 0 2.242686 -1.201949 2.246479 11 1 0 2.510810 -2.773127 3.154561 12 6 0 1.969542 -2.989578 1.083346 13 1 0 2.003137 -4.063411 1.134553 14 6 0 1.638263 -2.408281 -0.133352 15 1 0 1.421591 -3.005192 -0.997342 16 1 0 1.589389 -1.341139 -0.243769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073952 0.000000 3 H 1.072254 1.834421 0.000000 4 C 1.388527 2.150140 2.151686 0.000000 5 H 2.116642 3.079241 2.450101 1.075578 0.000000 6 C 2.455434 2.735719 3.421231 1.388527 2.116642 7 H 3.421231 3.801086 4.298668 2.151686 2.450101 8 H 2.735719 2.578276 3.801086 2.150140 3.079241 9 C 3.318907 3.418704 4.122175 2.740678 3.292614 10 H 3.409328 3.821238 4.060937 2.576489 2.767584 11 H 4.171537 4.130109 5.066616 3.506964 4.094246 12 C 2.660435 2.480424 3.401745 2.722841 3.492570 13 H 3.240086 2.696296 4.026981 3.488250 4.389208 14 C 2.065769 2.126384 2.408584 2.614284 3.206722 15 H 2.364026 2.124245 2.465502 3.333748 3.973105 16 H 2.130304 2.660325 2.177220 2.434665 2.659578 6 7 8 9 10 6 C 0.000000 7 H 1.072254 0.000000 8 H 1.073952 1.834421 0.000000 9 C 2.289517 2.623973 2.371803 0.000000 10 H 2.381608 2.464170 2.890096 1.073952 0.000000 11 H 2.657526 2.751342 2.490234 1.072254 1.834421 12 C 2.688927 3.440740 2.512477 1.388527 2.150140 13 H 3.244740 4.033536 2.702166 2.116642 3.079241 14 C 3.239285 4.086591 3.325438 2.455434 2.735719 15 H 4.031797 4.975214 3.963941 3.421231 3.801086 16 H 3.344525 4.046994 3.749340 2.735719 2.578276 11 12 13 14 15 11 H 0.000000 12 C 2.151686 0.000000 13 H 2.450101 1.075578 0.000000 14 C 3.421231 1.388527 2.116642 0.000000 15 H 4.298668 2.151686 2.450101 1.072254 0.000000 16 H 3.801086 2.150140 3.079241 1.073952 1.834421 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 1.547337 -0.429400 -0.247495 2 1 0 1.212864 -0.765734 -1.211019 3 1 0 2.247131 -1.049656 0.277195 4 6 0 1.089169 0.763782 0.295096 5 1 0 1.458740 1.049866 1.263828 6 6 0 0.185159 1.611853 -0.330642 7 1 0 -0.137602 2.523915 0.131632 8 1 0 -0.217463 1.377640 -1.298326 9 6 0 -1.622818 0.369352 0.324568 10 1 0 -1.283683 0.678863 1.295425 11 1 0 -2.384552 0.960350 -0.144698 12 6 0 -1.092799 -0.753731 -0.296536 13 1 0 -1.471184 -1.015893 -1.268629 14 6 0 -0.106507 -1.560700 0.254859 15 1 0 0.270015 -2.418544 -0.266736 16 1 0 0.308487 -1.347747 1.222228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4754347 4.0006730 2.4364781 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 230.9537992890 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) = -231.572248206 A.U. after 13 cycles Convg = 0.9634D-08 -V/T = 2.0016 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= 6.46D-02 1.16D-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= 2.39D-03 1.62D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.74D-05 8.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.47D-07 9.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.12D-09 5.62D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.47D-12 2.82D-07. Inverted reduced A of dimension 227 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 -- -11.17268 -11.17107 -11.17015 -11.16766 -11.15733 Alpha occ. eigenvalues -- -11.15672 -1.10115 -1.02943 -0.95805 -0.87110 Alpha occ. eigenvalues -- -0.76891 -0.75022 -0.65873 -0.64207 -0.61583 Alpha occ. eigenvalues -- -0.58283 -0.54143 -0.52103 -0.50865 -0.50012 Alpha occ. eigenvalues -- -0.46891 -0.30303 -0.27945 Alpha virt. eigenvalues -- 0.13937 0.17773 0.27098 0.28035 0.29061 Alpha virt. eigenvalues -- 0.29469 0.32751 0.35592 0.36914 0.37133 Alpha virt. eigenvalues -- 0.38616 0.39621 0.41763 0.53100 0.55492 Alpha virt. eigenvalues -- 0.57982 0.59770 0.87949 0.90109 0.92657 Alpha virt. eigenvalues -- 0.92937 0.98277 1.01259 1.01694 1.05807 Alpha virt. eigenvalues -- 1.06088 1.08011 1.12017 1.17632 1.18642 Alpha virt. eigenvalues -- 1.23528 1.28689 1.31286 1.31758 1.34276 Alpha virt. eigenvalues -- 1.36597 1.37106 1.41366 1.42443 1.43107 Alpha virt. eigenvalues -- 1.48779 1.54832 1.63441 1.64674 1.71818 Alpha virt. eigenvalues -- 1.75784 1.85099 2.08779 2.21364 2.25456 Alpha virt. eigenvalues -- 2.68089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.433484 0.402013 0.393168 0.407770 -0.040871 -0.092914 2 H 0.402013 0.452829 -0.019320 -0.047994 0.001807 0.002002 3 H 0.393168 -0.019320 0.455626 -0.046088 -0.001171 0.002294 4 C 0.407770 -0.047994 -0.046088 5.326626 0.404600 0.482329 5 H -0.040871 0.001807 -0.001171 0.404600 0.453272 -0.036661 6 C -0.092914 0.002002 0.002294 0.482329 -0.036661 5.320016 7 H 0.002358 0.000003 -0.000044 -0.046980 -0.001360 0.391639 8 H 0.001473 0.001319 0.000003 -0.050935 0.001816 0.401951 9 C -0.012195 0.000545 0.000074 -0.036989 0.000253 0.022854 10 H 0.000279 0.000028 -0.000002 -0.005380 0.000397 -0.011221 11 H 0.000047 0.000001 0.000000 0.000696 -0.000005 -0.001469 12 C -0.055793 -0.008930 0.001736 -0.060729 0.000366 -0.043365 13 H 0.000334 0.000781 -0.000015 0.000360 0.000003 0.000284 14 C 0.065572 -0.031198 -0.011283 -0.063338 0.000353 -0.015516 15 H -0.013092 -0.002507 -0.000545 0.001917 -0.000019 0.000138 16 H -0.031294 0.002510 -0.002010 -0.010370 0.000772 0.000705 7 8 9 10 11 12 1 C 0.002358 0.001473 -0.012195 0.000279 0.000047 -0.055793 2 H 0.000003 0.001319 0.000545 0.000028 0.000001 -0.008930 3 H -0.000044 0.000003 0.000074 -0.000002 0.000000 0.001736 4 C -0.046980 -0.050935 -0.036989 -0.005380 0.000696 -0.060729 5 H -0.001360 0.001816 0.000253 0.000397 -0.000005 0.000366 6 C 0.391639 0.401951 0.022854 -0.011221 -0.001469 -0.043365 7 H 0.458363 -0.021058 -0.001810 -0.000457 -0.000170 0.000706 8 H -0.021058 0.454633 -0.012401 0.000884 -0.000343 -0.006857 9 C -0.001810 -0.012401 5.311669 0.400395 0.391073 0.480512 10 H -0.000457 0.000884 0.400395 0.451864 -0.021015 -0.050480 11 H -0.000170 -0.000343 0.391073 -0.021015 0.457865 -0.047074 12 C 0.000706 -0.006857 0.480512 -0.050480 -0.047074 5.325359 13 H -0.000006 0.000400 -0.037020 0.001811 -0.001331 0.404506 14 C 0.000087 0.000384 -0.092592 0.001452 0.002349 0.409945 15 H 0.000000 -0.000004 0.002305 0.000002 -0.000044 -0.046121 16 H -0.000001 0.000036 0.001939 0.001327 0.000005 -0.048164 13 14 15 16 1 C 0.000334 0.065572 -0.013092 -0.031294 2 H 0.000781 -0.031198 -0.002507 0.002510 3 H -0.000015 -0.011283 -0.000545 -0.002010 4 C 0.000360 -0.063338 0.001917 -0.010370 5 H 0.000003 0.000353 -0.000019 0.000772 6 C 0.000284 -0.015516 0.000138 0.000705 7 H -0.000006 0.000087 0.000000 -0.000001 8 H 0.000400 0.000384 -0.000004 0.000036 9 C -0.037020 -0.092592 0.002305 0.001939 10 H 0.001811 0.001452 0.000002 0.001327 11 H -0.001331 0.002349 -0.000044 0.000005 12 C 0.404506 0.409945 -0.046121 -0.048164 13 H 0.453181 -0.040554 -0.001171 0.001814 14 C -0.040554 5.441782 0.393460 0.402660 15 H -0.001171 0.393460 0.457197 -0.019117 16 H 0.001814 0.402660 -0.019117 0.453818 Mulliken atomic charges: 1 1 C -0.460339 2 H 0.246111 3 H 0.227577 4 C -0.255495 5 H 0.216447 6 C -0.423067 7 H 0.218729 8 H 0.228700 9 C -0.418612 10 H 0.230116 11 H 0.219414 12 C -0.255615 13 H 0.216625 14 C -0.463563 15 H 0.227600 16 H 0.245371 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013349 4 C -0.039048 6 C 0.024362 9 C 0.030919 12 C -0.038990 14 C 0.009408 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.809773 2 H 0.312931 3 H 0.517046 4 C -0.519763 5 H 0.485969 6 C -0.843670 7 H 0.531091 8 H 0.325694 9 C -0.840202 10 H 0.329647 11 H 0.539940 12 C -0.518852 13 H 0.485013 14 C -0.811910 15 H 0.503667 16 H 0.313170 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020204 2 H 0.000000 3 H 0.000000 4 C -0.033793 5 H 0.000000 6 C 0.013115 7 H 0.000000 8 H 0.000000 9 C 0.029385 10 H 0.000000 11 H 0.000000 12 C -0.033839 13 H 0.000000 14 C 0.004928 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 574.0197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0129 Y= -0.0431 Z= 0.0067 Tot= 0.0455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9667 YY= -38.8845 ZZ= -37.5414 XY= -5.1671 XZ= 3.2582 YZ= 2.4187 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5025 YY= 0.5797 ZZ= 1.9228 XY= -5.1671 XZ= 3.2582 YZ= 2.4187 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5542 YYY= 1.3075 ZZZ= 0.0403 XYY= 0.5668 XXY= 0.1148 XXZ= 0.7093 XZZ= -0.0789 YZZ= 0.0061 YYZ= -0.6191 XYZ= -0.1979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -374.5703 YYYY= -333.7405 ZZZZ= -89.9909 XXXY= -22.9441 XXXZ= 17.0699 YYYX= -20.0187 YYYZ= 13.2425 ZZZX= 6.7204 ZZZY= 5.0347 XXYY= -119.9150 XXZZ= -75.7399 YYZZ= -71.9181 XXYZ= 2.5891 YYXZ= 5.0180 ZZXY= -2.4385 N-N= 2.309537992890D+02 E-N=-1.000065462549D+03 KE= 2.312065118437D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.791 -5.434 72.766 1.971 1.677 45.306 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 0.040546740 -0.015985926 0.001370140 2 1 -0.034289545 0.003567726 0.004540729 3 1 -0.010439005 -0.000719219 0.001962625 4 6 -0.049835772 -0.003866826 0.037445843 5 1 0.001342326 0.000637207 -0.000135143 6 6 0.016638596 0.008360669 -0.032143637 7 1 -0.004378330 -0.000129152 0.000550299 8 1 -0.017803847 0.004423573 0.004361560 9 6 -0.030329647 -0.009731747 -0.024289422 10 1 0.017159021 -0.004097294 -0.002855492 11 1 0.003089628 -0.000001765 -0.000975867 12 6 0.059063970 0.005915761 0.011267535 13 1 -0.001209402 -0.000600936 0.000585121 14 6 -0.036276777 0.015758182 0.010838971 15 1 0.013532938 0.000647781 -0.003186023 16 1 0.033189105 -0.004178034 -0.009337237 ------------------------------------------------------------------- Cartesian Forces: Max 0.059063970 RMS 0.019121707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018269912 RMS 0.003626969 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 --- -0.02293 0.00328 0.00509 0.00684 0.00962 Eigenvalues --- 0.00989 0.01050 0.01055 0.01172 0.01251 Eigenvalues --- 0.01340 0.01457 0.01589 0.01762 0.01915 Eigenvalues --- 0.02532 0.02620 0.03390 0.04048 0.04561 Eigenvalues --- 0.04597 0.05591 0.06052 0.06920 0.07893 Eigenvalues --- 0.08366 0.11364 0.22107 0.23514 0.25519 Eigenvalues --- 0.28348 0.28944 0.30193 0.30835 0.32378 Eigenvalues --- 0.33712 0.33977 0.35598 0.39037 0.39172 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R6 R19 R21 R23 R11 1 0.31070 -0.28506 -0.22306 -0.21032 0.19245 R7 D94 D98 D4 D3 1 0.17475 0.13815 0.13802 0.13226 -0.13049 RFO step: Lambda0=6.912780867D-03 Lambda=-2.93506569D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.01177002 RMS(Int)= 0.00027457 Iteration 2 RMS(Cart)= 0.00016367 RMS(Int)= 0.00021342 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021342 Iteration 1 RMS(Cart)= 0.00002066 RMS(Int)= 0.00002812 Iteration 2 RMS(Cart)= 0.00001195 RMS(Int)= 0.00003136 Iteration 3 RMS(Cart)= 0.00000691 RMS(Int)= 0.00003565 Iteration 4 RMS(Cart)= 0.00000400 RMS(Int)= 0.00003868 Iteration 5 RMS(Cart)= 0.00000231 RMS(Int)= 0.00004057 Iteration 6 RMS(Cart)= 0.00000134 RMS(Int)= 0.00004171 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.00004238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02947 -0.00682 0.00000 -0.00683 -0.00710 2.02237 R2 2.02627 0.00023 0.00000 -0.00084 -0.00098 2.02528 R3 2.62393 0.00228 0.00000 -0.00856 -0.00858 2.61535 R4 6.27182 -0.01232 0.00000 0.00000 -0.00001 6.27182 R5 5.02749 0.00165 0.00000 0.06204 0.06233 5.08982 R6 3.90374 -0.00099 0.00000 0.08087 0.08102 3.98475 R7 4.46736 0.00308 0.00000 0.08290 0.08301 4.55037 R8 4.02569 0.00776 0.00000 0.09344 0.09359 4.11928 R9 4.68732 0.01077 0.00000 0.08592 0.08620 4.77352 R10 4.01828 0.00810 0.00000 0.09363 0.09378 4.11207 R11 4.55156 0.00160 0.00000 0.07845 0.07856 4.63012 R12 2.03255 0.00059 0.00000 0.00029 0.00029 2.03284 R13 2.62393 -0.01827 0.00000 -0.00034 -0.00004 2.62390 R14 4.86886 0.00113 0.00000 0.05114 0.05139 4.92025 R15 4.94028 0.00331 0.00000 0.06234 0.06260 5.00288 R16 4.60085 0.01210 0.00000 0.08736 0.08760 4.68845 R17 2.02627 -0.00137 0.00000 -0.00072 -0.00072 2.02555 R18 2.02947 -0.00372 0.00000 -0.00482 -0.00459 2.02488 R19 4.32656 0.00328 0.00000 -0.05930 -0.05909 4.26747 R20 4.50059 0.00300 0.00000 0.00381 0.00374 4.50433 R21 5.02200 0.00373 0.00000 -0.03731 -0.03732 4.98467 R22 6.12136 -0.00982 0.00000 0.00000 -0.00001 6.12136 R23 4.95859 0.00434 0.00000 -0.03052 -0.03055 4.92804 R24 4.48206 0.00290 0.00000 0.00561 0.00549 4.48755 R25 4.74789 0.00285 0.00000 0.05626 0.05647 4.80436 R26 2.02947 -0.00373 0.00000 -0.00457 -0.00435 2.02513 R27 2.02627 -0.00109 0.00000 -0.00059 -0.00062 2.02565 R28 2.62393 -0.01772 0.00000 0.00082 0.00116 2.62510 R29 2.03255 0.00059 0.00000 0.00026 0.00026 2.03281 R30 2.62393 0.00216 0.00000 -0.00979 -0.00984 2.61409 R31 2.02627 -0.00041 0.00000 -0.00102 -0.00118 2.02509 R32 2.02947 -0.00683 0.00000 -0.00689 -0.00718 2.02230 A1 2.05005 0.00024 0.00000 -0.00205 -0.00213 2.04792 A2 2.11406 0.00018 0.00000 0.00019 -0.00008 2.11398 A3 1.11621 0.00563 0.00000 0.01707 0.01707 1.13328 A4 1.87848 0.00339 0.00000 -0.00060 -0.00044 1.87804 A5 2.11907 -0.00042 0.00000 0.00187 0.00206 2.12113 A6 2.19711 0.00163 0.00000 -0.00584 -0.00580 2.19130 A7 1.44031 0.00128 0.00000 0.00613 0.00602 1.44633 A8 1.36185 0.00266 0.00000 0.01048 0.01041 1.37226 A9 1.35361 0.00119 0.00000 0.00451 0.00433 1.35793 A10 2.15070 0.00085 0.00000 -0.01019 -0.01010 2.14060 A11 0.87770 -0.00016 0.00000 -0.01559 -0.01538 0.86233 A12 0.90595 -0.00171 0.00000 -0.01878 -0.01862 0.88733 A13 0.83480 -0.00245 0.00000 -0.02073 -0.02042 0.81438 A14 2.05684 0.00051 0.00000 0.00214 0.00203 2.05887 A15 2.16950 -0.00166 0.00000 -0.00356 -0.00350 2.16601 A16 2.01228 -0.00537 0.00000 -0.00662 -0.00664 2.00564 A17 2.05684 0.00116 0.00000 0.00141 0.00112 2.05796 A18 1.54632 0.00125 0.00000 -0.00147 -0.00138 1.54494 A19 1.99052 -0.00107 0.00000 -0.00132 -0.00144 1.98908 A20 1.56868 0.00074 0.00000 0.00598 0.00586 1.57454 A21 1.81147 -0.00072 0.00000 -0.02746 -0.02739 1.78409 A22 2.08582 -0.00246 0.00000 -0.03765 -0.03741 2.04841 A23 1.11013 -0.00397 0.00000 -0.01716 -0.01710 1.09303 A24 1.07953 -0.00455 0.00000 -0.02098 -0.02073 1.05879 A25 2.11907 -0.00037 0.00000 -0.00048 -0.00119 2.11787 A26 2.11406 0.00359 0.00000 0.00270 0.00123 2.11530 A27 1.62452 0.00168 0.00000 0.02475 0.02478 1.64930 A28 2.03564 0.00110 0.00000 0.02731 0.02732 2.06296 A29 2.05005 -0.00322 0.00000 -0.00223 -0.00286 2.04719 A30 1.42349 0.00128 0.00000 0.01632 0.01628 1.43977 A31 1.45786 0.00059 0.00000 0.00769 0.00771 1.46557 A32 1.87397 -0.00083 0.00000 0.03205 0.03191 1.90588 A33 1.21010 0.00041 0.00000 0.03078 0.03076 1.24086 A34 0.73747 -0.00231 0.00000 0.00249 0.00239 0.73985 A35 1.52713 -0.00147 0.00000 -0.02354 -0.02365 1.50347 A36 1.58030 0.00223 0.00000 0.02489 0.02490 1.60521 A37 0.74549 -0.00242 0.00000 0.00143 0.00130 0.74679 A38 1.21439 0.00052 0.00000 0.03111 0.03111 1.24550 A39 1.48805 0.00028 0.00000 0.00450 0.00453 1.49258 A40 1.99895 0.00150 0.00000 0.02690 0.02688 2.02583 A41 1.88487 -0.00075 0.00000 0.03116 0.03103 1.91589 A42 1.45772 0.00093 0.00000 0.01204 0.01200 1.46973 A43 2.05005 -0.00335 0.00000 -0.00189 -0.00236 2.04769 A44 2.11406 0.00392 0.00000 0.00222 0.00077 2.11483 A45 2.11907 -0.00057 0.00000 -0.00032 -0.00088 2.11819 A46 1.52012 -0.00174 0.00000 -0.02238 -0.02253 1.49759 A47 1.11319 -0.00425 0.00000 -0.01759 -0.01754 1.09565 A48 1.84622 -0.00126 0.00000 -0.02831 -0.02824 1.81798 A49 1.97739 -0.00091 0.00000 -0.00096 -0.00110 1.97630 A50 1.08519 -0.00482 0.00000 -0.02163 -0.02141 1.06378 A51 2.12192 -0.00295 0.00000 -0.03890 -0.03867 2.08325 A52 1.56342 0.00070 0.00000 0.00600 0.00587 1.56929 A53 1.53976 0.00142 0.00000 -0.00131 -0.00121 1.53855 A54 1.98655 -0.00509 0.00000 -0.00727 -0.00731 1.97924 A55 2.05684 0.00125 0.00000 0.00132 0.00099 2.05784 A56 2.16950 -0.00165 0.00000 -0.00406 -0.00400 2.16550 A57 2.05684 0.00040 0.00000 0.00275 0.00263 2.05947 A58 0.82405 -0.00217 0.00000 -0.01936 -0.01908 0.80497 A59 0.92029 -0.00193 0.00000 -0.01938 -0.01919 0.90110 A60 1.31385 0.00361 0.00000 0.01372 0.01364 1.32750 A61 1.88290 0.00322 0.00000 -0.00069 -0.00052 1.88238 A62 0.88185 -0.00010 0.00000 -0.01522 -0.01500 0.86685 A63 2.18277 0.00039 0.00000 -0.00929 -0.00919 2.17358 A64 1.40110 0.00204 0.00000 0.00807 0.00797 1.40907 A65 1.12849 0.00529 0.00000 0.01571 0.01573 1.14422 A66 1.38395 0.00061 0.00000 0.00478 0.00460 1.38855 A67 2.16305 0.00240 0.00000 -0.00330 -0.00327 2.15979 A68 2.11907 -0.00043 0.00000 0.00198 0.00215 2.12122 A69 2.11406 -0.00016 0.00000 0.00093 0.00069 2.11476 A70 2.05005 0.00059 0.00000 -0.00291 -0.00305 2.04700 D1 3.14140 0.00516 0.00000 0.01595 0.01579 -3.12600 D2 -0.00008 0.00818 0.00000 0.04499 0.04481 0.04473 D3 1.34974 0.00672 0.00000 0.02083 0.02064 1.37038 D4 -0.00036 -0.00472 0.00000 -0.00364 -0.00364 -0.00400 D5 3.14136 -0.00169 0.00000 0.02539 0.02537 -3.11646 D6 -1.79201 -0.00315 0.00000 0.00124 0.00120 -1.79081 D7 2.17522 -0.00215 0.00000 -0.00759 -0.00762 2.16760 D8 -0.96625 0.00087 0.00000 0.02145 0.02139 -0.94486 D9 0.38357 -0.00059 0.00000 -0.00271 -0.00278 0.38079 D10 1.78998 -0.00258 0.00000 -0.00128 -0.00125 1.78873 D11 -1.35149 0.00044 0.00000 0.02776 0.02776 -1.32373 D12 -0.00167 -0.00102 0.00000 0.00360 0.00359 0.00192 D13 2.98044 -0.00064 0.00000 0.00643 0.00631 2.98675 D14 2.02020 -0.00067 0.00000 0.01720 0.01699 2.03719 D15 -1.98434 -0.00072 0.00000 -0.00467 -0.00465 -1.98899 D16 0.88703 -0.00122 0.00000 0.00186 0.00166 0.88869 D17 -0.07321 -0.00125 0.00000 0.01263 0.01234 -0.06087 D18 2.20544 -0.00130 0.00000 -0.00924 -0.00931 2.19614 D19 -2.67551 -0.00151 0.00000 0.00004 0.00001 -2.67550 D20 2.64744 -0.00154 0.00000 0.01081 0.01069 2.65813 D21 -1.35710 -0.00159 0.00000 -0.01105 -0.01095 -1.36805 D22 2.51237 0.00089 0.00000 0.01153 0.01130 2.52367 D23 1.55213 0.00086 0.00000 0.02231 0.02198 1.57411 D24 -2.45240 0.00081 0.00000 0.00044 0.00034 -2.45207 D25 -1.06078 0.00219 0.00000 -0.00191 -0.00193 -1.06271 D26 -3.14136 -0.00179 0.00000 0.01731 0.01725 -3.12411 D27 0.00008 -0.00568 0.00000 -0.06536 -0.06546 -0.06538 D28 1.41964 -0.00415 0.00000 -0.01424 -0.01423 1.40541 D29 1.41182 -0.00312 0.00000 -0.01163 -0.01168 1.40014 D30 0.00036 0.00123 0.00000 0.04635 0.04625 0.04661 D31 -3.14140 -0.00266 0.00000 -0.03632 -0.03646 3.10533 D32 -1.72183 -0.00112 0.00000 0.01480 0.01477 -1.70706 D33 -1.72965 -0.00009 0.00000 0.01741 0.01732 -1.71233 D34 2.21995 0.00001 0.00000 0.02227 0.02240 2.24236 D35 -0.92180 -0.00388 0.00000 -0.06040 -0.06031 -0.98211 D36 0.49776 -0.00234 0.00000 -0.00928 -0.00907 0.48869 D37 0.48994 -0.00131 0.00000 -0.00667 -0.00652 0.48342 D38 1.87192 0.00133 0.00000 0.02811 0.02818 1.90010 D39 -1.26983 -0.00256 0.00000 -0.05456 -0.05453 -1.32436 D40 0.14973 -0.00103 0.00000 -0.00343 -0.00330 0.14644 D41 0.14191 0.00001 0.00000 -0.00082 -0.00075 0.14117 D42 -1.01676 0.00063 0.00000 -0.02063 -0.02057 -1.03734 D43 -3.11724 0.00072 0.00000 -0.02062 -0.02051 -3.13775 D44 -1.06030 -0.00008 0.00000 -0.01633 -0.01628 -1.07658 D45 -1.53575 0.00103 0.00000 -0.01242 -0.01238 -1.54813 D46 -2.43994 0.00064 0.00000 0.00002 -0.00008 -2.44002 D47 -1.36871 -0.00126 0.00000 -0.00985 -0.00976 -1.37847 D48 2.19282 -0.00105 0.00000 -0.00873 -0.00880 2.18402 D49 -1.98190 -0.00073 0.00000 -0.00372 -0.00370 -1.98560 D50 1.58284 0.00044 0.00000 0.02054 0.02023 1.60307 D51 2.65407 -0.00146 0.00000 0.01067 0.01055 2.66462 D52 -0.06759 -0.00125 0.00000 0.01179 0.01151 -0.05608 D53 2.04088 -0.00092 0.00000 0.01681 0.01661 2.05749 D54 2.52655 0.00073 0.00000 0.01117 0.01093 2.53748 D55 -2.68540 -0.00117 0.00000 0.00130 0.00125 -2.68415 D56 0.87613 -0.00096 0.00000 0.00243 0.00221 0.87834 D57 2.98460 -0.00063 0.00000 0.00744 0.00731 2.99190 D58 1.06986 -0.00244 0.00000 0.00265 0.00271 1.07257 D59 1.01886 0.00561 0.00000 0.05480 0.05480 1.07366 D60 -2.12289 0.00187 0.00000 -0.02471 -0.02468 -2.14757 D61 -0.56285 0.00195 0.00000 0.01021 0.01009 -0.55276 D62 -0.89026 0.00478 0.00000 0.00738 0.00707 -0.88319 D63 -0.99767 -0.00243 0.00000 -0.00134 -0.00115 -0.99881 D64 -1.06464 -0.00011 0.00000 -0.01533 -0.01531 -1.07995 D65 -1.53049 0.00074 0.00000 -0.01179 -0.01177 -1.54225 D66 -3.10932 0.00053 0.00000 -0.02002 -0.01992 -3.12925 D67 -1.01819 0.00057 0.00000 -0.01918 -0.01916 -1.03735 D68 -0.88246 0.00470 0.00000 0.00769 0.00745 -0.87501 D69 -0.55013 0.00171 0.00000 0.01067 0.01058 -0.53955 D70 -2.15603 0.00217 0.00000 -0.01943 -0.01941 -2.17544 D71 0.98541 0.00595 0.00000 0.05524 0.05523 1.04063 D72 0.49422 -0.00236 0.00000 -0.01057 -0.01035 0.48388 D73 0.15336 -0.00119 0.00000 -0.00520 -0.00503 0.14833 D74 -1.73783 -0.00096 0.00000 0.01491 0.01487 -1.72296 D75 1.40388 -0.00387 0.00000 -0.01575 -0.01575 1.38813 D76 0.48776 -0.00126 0.00000 -0.00783 -0.00768 0.48008 D77 0.14690 -0.00009 0.00000 -0.00247 -0.00237 0.14453 D78 -1.74429 0.00015 0.00000 0.01765 0.01754 -1.72676 D79 1.39742 -0.00276 0.00000 -0.01301 -0.01308 1.38433 D80 -0.90973 -0.00410 0.00000 -0.06097 -0.06084 -0.97058 D81 -1.25060 -0.00293 0.00000 -0.05560 -0.05553 -1.30613 D82 3.14140 -0.00269 0.00000 -0.03549 -0.03562 3.10577 D83 -0.00008 -0.00561 0.00000 -0.06615 -0.06624 -0.06632 D84 2.23170 -0.00017 0.00000 0.01667 0.01682 2.24852 D85 1.89083 0.00100 0.00000 0.02204 0.02213 1.91296 D86 -0.00036 0.00124 0.00000 0.04215 0.04204 0.04168 D87 3.14136 -0.00167 0.00000 0.01149 0.01141 -3.13042 D88 -0.00779 -0.00091 0.00000 0.00383 0.00382 -0.00398 D89 0.38687 -0.00064 0.00000 -0.00306 -0.00311 0.38376 D90 -1.76658 -0.00378 0.00000 -0.00239 -0.00243 -1.76901 D91 1.37485 0.00612 0.00000 0.02055 0.02039 1.39524 D92 -1.38257 0.00083 0.00000 0.02982 0.02980 -1.35276 D93 -0.98791 0.00110 0.00000 0.02293 0.02288 -0.96503 D94 -3.14136 -0.00204 0.00000 0.02359 0.02356 -3.11780 D95 0.00008 0.00787 0.00000 0.04654 0.04637 0.04645 D96 1.75915 -0.00208 0.00000 -0.00085 -0.00085 1.75830 D97 2.15380 -0.00181 0.00000 -0.00774 -0.00777 2.14604 D98 0.00036 -0.00495 0.00000 -0.00707 -0.00709 -0.00673 D99 -3.14140 0.00495 0.00000 0.01588 0.01572 -3.12567 Item Value Threshold Converged? Maximum Force 0.013683 0.000450 NO RMS Force 0.003217 0.000300 NO Maximum Displacement 0.068748 0.001800 NO RMS Displacement 0.011774 0.001200 NO Predicted change in Energy=-8.732200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384950 -2.043917 0.227746 2 1 0 -0.375101 -3.113542 0.194292 3 1 0 -0.554018 -1.524211 -0.694172 4 6 0 -0.208743 -1.363875 1.420183 5 1 0 -0.242397 -0.288908 1.397576 6 6 0 0.041806 -1.980856 2.638588 7 1 0 0.155585 -1.410923 3.539223 8 1 0 0.054208 -3.048580 2.727890 9 6 0 2.245056 -2.273678 2.239062 10 1 0 2.258400 -1.202114 2.236396 11 1 0 2.506421 -2.766734 3.154272 12 6 0 1.988051 -2.992436 1.078437 13 1 0 2.020700 -4.066238 1.133627 14 6 0 1.659087 -2.414215 -0.134416 15 1 0 1.447652 -3.009403 -1.000115 16 1 0 1.625769 -1.350855 -0.250103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070193 0.000000 3 H 1.071732 1.829577 0.000000 4 C 1.383984 2.142852 2.148352 0.000000 5 H 2.113973 3.073119 2.449182 1.075732 0.000000 6 C 2.449134 2.726054 3.416258 1.388507 2.117445 7 H 3.414490 3.790659 4.293949 2.150646 2.450297 8 H 2.730005 2.570534 3.795280 2.148830 3.077905 9 C 3.318902 3.428071 4.123150 2.742158 3.291631 10 H 3.424997 3.841754 4.074514 2.603683 2.791335 11 H 4.176965 4.145470 5.071554 3.513857 4.096536 12 C 2.693417 2.526037 3.429277 2.755885 3.519349 13 H 3.270712 2.744056 4.053631 3.515010 4.411293 14 C 2.108641 2.176011 2.450156 2.647409 3.237217 15 H 2.407952 2.181715 2.511191 3.362922 4.000786 16 H 2.179832 2.703338 2.231305 2.481020 2.707882 6 7 8 9 10 6 C 0.000000 7 H 1.071874 0.000000 8 H 1.071523 1.830425 0.000000 9 C 2.258245 2.607806 2.374708 0.000000 10 H 2.383587 2.482496 2.917099 1.071650 0.000000 11 H 2.637775 2.740956 2.504912 1.071926 1.830860 12 C 2.691697 3.451750 2.542360 1.389142 2.149235 13 H 3.244957 4.039337 2.728442 2.117922 3.078280 14 C 3.239282 4.094232 3.342282 2.448777 2.729307 15 H 4.034163 4.982987 3.980106 3.416052 3.794550 16 H 3.354158 4.064977 3.771011 2.725997 2.570024 11 12 13 14 15 11 H 0.000000 12 C 2.151450 0.000000 13 H 2.451049 1.075715 0.000000 14 C 3.414339 1.383319 2.113736 0.000000 15 H 4.294043 2.147719 2.449110 1.071629 0.000000 16 H 3.790782 2.142675 3.073107 1.070153 1.828941 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 1.467800 -0.679589 -0.247784 2 1 0 1.097893 -0.945766 -1.216098 3 1 0 2.050152 -1.411837 0.274987 4 6 0 1.220668 0.569834 0.293770 5 1 0 1.629044 0.788559 1.264639 6 6 0 0.450867 1.547175 -0.322804 7 1 0 0.301035 2.507039 0.130102 8 1 0 0.045947 1.398034 -1.303598 9 6 0 -1.520219 0.649970 0.317132 10 1 0 -1.160646 0.877336 1.300720 11 1 0 -2.174402 1.362653 -0.144553 12 6 0 -1.222584 -0.560911 -0.295156 13 1 0 -1.638514 -0.748082 -1.269390 14 6 0 -0.397294 -1.525269 0.254826 15 1 0 -0.178012 -2.437227 -0.263476 16 1 0 0.032072 -1.397961 1.226765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4905004 3.9500593 2.4202270 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 230.5376340363 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) = -231.581006640 A.U. after 14 cycles Convg = 0.6768D-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 0.035822175 -0.010324307 0.004158790 2 1 -0.029117786 0.001149682 0.003684325 3 1 -0.008954528 -0.000204228 0.001405093 4 6 -0.043894692 -0.003363465 0.026915047 5 1 0.001399907 0.000426381 -0.000071663 6 6 0.019672387 0.005457663 -0.025639859 7 1 -0.003957893 0.000031522 0.000729896 8 1 -0.016440318 0.002603978 0.003999517 9 6 -0.031023438 -0.006477978 -0.018264058 10 1 0.015930303 -0.002407890 -0.002710633 11 1 0.002818955 -0.000102748 -0.000666354 12 6 0.049972425 0.004780701 0.005090857 13 1 -0.001252782 -0.000389160 0.000625985 14 6 -0.030448651 0.010414236 0.011866713 15 1 0.011356574 0.000068300 -0.002957494 16 1 0.028117363 -0.001662687 -0.008166162 ------------------------------------------------------------------- Cartesian Forces: Max 0.049972425 RMS 0.016288882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012972174 RMS 0.002884212 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 --- -0.02335 0.00327 0.00509 0.00692 0.00969 Eigenvalues --- 0.00989 0.01050 0.01055 0.01172 0.01245 Eigenvalues --- 0.01339 0.01457 0.01560 0.01756 0.01915 Eigenvalues --- 0.02532 0.02632 0.03396 0.04051 0.04566 Eigenvalues --- 0.04585 0.05608 0.06051 0.06914 0.07865 Eigenvalues --- 0.08356 0.11377 0.22131 0.23530 0.25524 Eigenvalues --- 0.28343 0.28923 0.30199 0.30820 0.32374 Eigenvalues --- 0.33702 0.33958 0.35640 0.39037 0.39172 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R6 R19 R21 R23 R11 1 0.31247 -0.28564 -0.22224 -0.20966 0.19638 R7 D94 D98 D4 D3 1 0.17923 0.13655 0.13636 0.13081 -0.13013 RFO step: Lambda0=3.308699069D-03 Lambda=-2.42646497D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.01207810 RMS(Int)= 0.00028575 Iteration 2 RMS(Cart)= 0.00017570 RMS(Int)= 0.00021655 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021655 Iteration 1 RMS(Cart)= 0.00002270 RMS(Int)= 0.00003091 Iteration 2 RMS(Cart)= 0.00001319 RMS(Int)= 0.00003447 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00003920 Iteration 4 RMS(Cart)= 0.00000445 RMS(Int)= 0.00004256 Iteration 5 RMS(Cart)= 0.00000258 RMS(Int)= 0.00004467 Iteration 6 RMS(Cart)= 0.00000150 RMS(Int)= 0.00004594 Iteration 7 RMS(Cart)= 0.00000087 RMS(Int)= 0.00004669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02237 -0.00402 0.00000 -0.00397 -0.00410 2.01828 R2 2.02528 0.00030 0.00000 -0.00045 -0.00054 2.02474 R3 2.61535 0.00019 0.00000 -0.00658 -0.00653 2.60882 R4 6.27182 -0.01064 0.00000 0.00000 0.00000 6.27181 R5 5.08982 0.00069 0.00000 0.05510 0.05536 5.14518 R6 3.98475 -0.00079 0.00000 0.06385 0.06404 4.04879 R7 4.55037 0.00305 0.00000 0.07792 0.07799 4.62836 R8 4.11928 0.00676 0.00000 0.09756 0.09769 4.21697 R9 4.77352 0.00860 0.00000 0.09566 0.09594 4.86945 R10 4.11207 0.00708 0.00000 0.09789 0.09802 4.21009 R11 4.63012 0.00174 0.00000 0.07196 0.07204 4.70217 R12 2.03284 0.00038 0.00000 0.00018 0.00018 2.03301 R13 2.62390 -0.01297 0.00000 0.00238 0.00261 2.62651 R14 4.92025 0.00121 0.00000 0.05992 0.06025 4.98049 R15 5.00288 0.00217 0.00000 0.05521 0.05545 5.05833 R16 4.68845 0.00974 0.00000 0.09687 0.09710 4.78555 R17 2.02555 -0.00077 0.00000 -0.00007 -0.00005 2.02550 R18 2.02488 -0.00243 0.00000 -0.00283 -0.00260 2.02229 R19 4.26747 0.00181 0.00000 -0.05220 -0.05209 4.21537 R20 4.50433 0.00247 0.00000 0.01313 0.01311 4.51744 R21 4.98467 0.00241 0.00000 -0.03072 -0.03078 4.95389 R22 6.12136 -0.00811 0.00000 0.00000 0.00000 6.12135 R23 4.92804 0.00309 0.00000 -0.02383 -0.02389 4.90415 R24 4.48755 0.00238 0.00000 0.01494 0.01489 4.50244 R25 4.80436 0.00274 0.00000 0.06446 0.06475 4.86911 R26 2.02513 -0.00241 0.00000 -0.00269 -0.00246 2.02267 R27 2.02565 -0.00043 0.00000 -0.00001 -0.00001 2.02564 R28 2.62510 -0.01286 0.00000 0.00305 0.00331 2.62841 R29 2.03281 0.00038 0.00000 0.00016 0.00016 2.03297 R30 2.61409 0.00036 0.00000 -0.00738 -0.00735 2.60675 R31 2.02509 -0.00022 0.00000 -0.00053 -0.00062 2.02446 R32 2.02230 -0.00407 0.00000 -0.00408 -0.00422 2.01808 A1 2.04792 -0.00016 0.00000 -0.00103 -0.00125 2.04667 A2 2.11398 0.00062 0.00000 -0.00055 -0.00106 2.11292 A3 1.13328 0.00449 0.00000 0.02539 0.02548 1.15877 A4 1.87804 0.00311 0.00000 0.01047 0.01059 1.88863 A5 2.12113 -0.00060 0.00000 0.00095 0.00105 2.12217 A6 2.19130 0.00129 0.00000 0.00027 0.00027 2.19157 A7 1.44633 0.00127 0.00000 0.01027 0.01020 1.45653 A8 1.37226 0.00203 0.00000 0.01400 0.01399 1.38625 A9 1.35793 0.00145 0.00000 0.00581 0.00565 1.36358 A10 2.14060 0.00091 0.00000 -0.00655 -0.00650 2.13410 A11 0.86233 -0.00042 0.00000 -0.01359 -0.01342 0.84890 A12 0.88733 -0.00118 0.00000 -0.01641 -0.01634 0.87100 A13 0.81438 -0.00176 0.00000 -0.01838 -0.01813 0.79625 A14 2.05887 0.00054 0.00000 0.00105 0.00093 2.05980 A15 2.16601 -0.00162 0.00000 -0.00234 -0.00237 2.16363 A16 2.00564 -0.00417 0.00000 -0.00955 -0.00959 1.99605 A17 2.05796 0.00101 0.00000 0.00050 0.00020 2.05816 A18 1.54494 0.00085 0.00000 -0.00217 -0.00207 1.54287 A19 1.98908 -0.00071 0.00000 -0.00338 -0.00351 1.98557 A20 1.57454 0.00039 0.00000 0.00259 0.00251 1.57705 A21 1.78409 -0.00109 0.00000 -0.02460 -0.02453 1.75955 A22 2.04841 -0.00224 0.00000 -0.03549 -0.03529 2.01312 A23 1.09303 -0.00314 0.00000 -0.01587 -0.01585 1.07718 A24 1.05879 -0.00365 0.00000 -0.02120 -0.02097 1.03782 A25 2.11787 -0.00052 0.00000 -0.00196 -0.00265 2.11522 A26 2.11530 0.00252 0.00000 -0.00124 -0.00275 2.11255 A27 1.64930 0.00140 0.00000 0.02347 0.02349 1.67279 A28 2.06296 0.00107 0.00000 0.02555 0.02556 2.08852 A29 2.04719 -0.00225 0.00000 -0.00246 -0.00311 2.04408 A30 1.43977 0.00110 0.00000 0.01597 0.01597 1.45574 A31 1.46557 0.00059 0.00000 0.00915 0.00921 1.47478 A32 1.90588 -0.00011 0.00000 0.03275 0.03268 1.93856 A33 1.24086 0.00069 0.00000 0.03181 0.03187 1.27273 A34 0.73985 -0.00155 0.00000 0.00163 0.00151 0.74136 A35 1.50347 -0.00142 0.00000 -0.02588 -0.02603 1.47744 A36 1.60521 0.00202 0.00000 0.02357 0.02357 1.62878 A37 0.74679 -0.00165 0.00000 0.00056 0.00042 0.74721 A38 1.24550 0.00076 0.00000 0.03206 0.03214 1.27764 A39 1.49258 0.00023 0.00000 0.00592 0.00598 1.49856 A40 2.02583 0.00153 0.00000 0.02502 0.02500 2.05083 A41 1.91589 -0.00006 0.00000 0.03184 0.03176 1.94766 A42 1.46973 0.00072 0.00000 0.01168 0.01167 1.48139 A43 2.04769 -0.00247 0.00000 -0.00206 -0.00254 2.04515 A44 2.11483 0.00286 0.00000 -0.00144 -0.00292 2.11191 A45 2.11819 -0.00064 0.00000 -0.00147 -0.00201 2.11618 A46 1.49759 -0.00165 0.00000 -0.02474 -0.02492 1.47267 A47 1.09565 -0.00334 0.00000 -0.01626 -0.01625 1.07940 A48 1.81798 -0.00161 0.00000 -0.02529 -0.02522 1.79276 A49 1.97630 -0.00056 0.00000 -0.00298 -0.00312 1.97318 A50 1.06378 -0.00382 0.00000 -0.02190 -0.02169 1.04209 A51 2.08325 -0.00270 0.00000 -0.03655 -0.03636 2.04689 A52 1.56929 0.00037 0.00000 0.00268 0.00259 1.57188 A53 1.53855 0.00097 0.00000 -0.00201 -0.00192 1.53663 A54 1.97924 -0.00387 0.00000 -0.01016 -0.01021 1.96903 A55 2.05784 0.00112 0.00000 0.00037 0.00005 2.05789 A56 2.16550 -0.00163 0.00000 -0.00270 -0.00273 2.16277 A57 2.05947 0.00044 0.00000 0.00147 0.00133 2.06080 A58 0.80497 -0.00153 0.00000 -0.01700 -0.01678 0.78820 A59 0.90110 -0.00140 0.00000 -0.01697 -0.01688 0.88422 A60 1.32750 0.00283 0.00000 0.01791 0.01789 1.34539 A61 1.88238 0.00296 0.00000 0.01034 0.01047 1.89285 A62 0.86685 -0.00044 0.00000 -0.01316 -0.01299 0.85386 A63 2.17358 0.00041 0.00000 -0.00560 -0.00555 2.16804 A64 1.40907 0.00194 0.00000 0.01288 0.01282 1.42189 A65 1.14422 0.00422 0.00000 0.02397 0.02408 1.16831 A66 1.38855 0.00092 0.00000 0.00607 0.00591 1.39447 A67 2.15979 0.00190 0.00000 0.00353 0.00354 2.16332 A68 2.12122 -0.00058 0.00000 0.00082 0.00088 2.12210 A69 2.11476 0.00025 0.00000 -0.00013 -0.00063 2.11412 A70 2.04700 0.00018 0.00000 -0.00150 -0.00182 2.04518 D1 -3.12600 0.00454 0.00000 0.02483 0.02467 -3.10133 D2 0.04473 0.00728 0.00000 0.05762 0.05746 0.10219 D3 1.37038 0.00583 0.00000 0.03313 0.03292 1.40330 D4 -0.00400 -0.00402 0.00000 -0.01452 -0.01451 -0.01851 D5 -3.11646 -0.00128 0.00000 0.01828 0.01829 -3.09817 D6 -1.79081 -0.00273 0.00000 -0.00621 -0.00625 -1.79706 D7 2.16760 -0.00172 0.00000 -0.01058 -0.01063 2.15697 D8 -0.94486 0.00102 0.00000 0.02221 0.02216 -0.92270 D9 0.38079 -0.00043 0.00000 -0.00228 -0.00238 0.37841 D10 1.78873 -0.00199 0.00000 -0.00428 -0.00427 1.78446 D11 -1.32373 0.00075 0.00000 0.02852 0.02852 -1.29521 D12 0.00192 -0.00070 0.00000 0.00403 0.00398 0.00591 D13 2.98675 -0.00012 0.00000 0.00532 0.00514 2.99189 D14 2.03719 -0.00030 0.00000 0.01603 0.01583 2.05302 D15 -1.98899 -0.00048 0.00000 -0.00478 -0.00478 -1.99377 D16 0.88869 -0.00061 0.00000 0.00003 -0.00018 0.88850 D17 -0.06087 -0.00079 0.00000 0.01073 0.01050 -0.05036 D18 2.19614 -0.00096 0.00000 -0.01007 -0.01011 2.18603 D19 -2.67550 -0.00081 0.00000 0.00003 -0.00003 -2.67553 D20 2.65813 -0.00099 0.00000 0.01073 0.01065 2.66878 D21 -1.36805 -0.00116 0.00000 -0.01007 -0.00996 -1.37801 D22 2.52367 0.00082 0.00000 0.01052 0.01027 2.53394 D23 1.57411 0.00065 0.00000 0.02122 0.02095 1.59507 D24 -2.45207 0.00047 0.00000 0.00042 0.00034 -2.45172 D25 -1.06271 0.00181 0.00000 0.00440 0.00429 -1.05842 D26 -3.12411 -0.00130 0.00000 0.01324 0.01311 -3.11100 D27 -0.06538 -0.00518 0.00000 -0.06988 -0.06990 -0.13528 D28 1.40541 -0.00333 0.00000 -0.01752 -0.01753 1.38788 D29 1.40014 -0.00252 0.00000 -0.01623 -0.01633 1.38381 D30 0.04661 0.00145 0.00000 0.04601 0.04586 0.09247 D31 3.10533 -0.00243 0.00000 -0.03711 -0.03715 3.06818 D32 -1.70706 -0.00058 0.00000 0.01526 0.01522 -1.69184 D33 -1.71233 0.00023 0.00000 0.01655 0.01642 -1.69591 D34 2.24236 0.00030 0.00000 0.02200 0.02204 2.26440 D35 -0.98211 -0.00358 0.00000 -0.06112 -0.06097 -1.04308 D36 0.48869 -0.00173 0.00000 -0.00875 -0.00860 0.48009 D37 0.48342 -0.00093 0.00000 -0.00746 -0.00740 0.47602 D38 1.90010 0.00110 0.00000 0.02488 0.02500 1.92510 D39 -1.32436 -0.00279 0.00000 -0.05824 -0.05801 -1.38237 D40 0.14644 -0.00093 0.00000 -0.00587 -0.00564 0.14079 D41 0.14117 -0.00013 0.00000 -0.00458 -0.00444 0.13672 D42 -1.03734 0.00048 0.00000 -0.02152 -0.02148 -1.05882 D43 -3.13775 0.00043 0.00000 -0.01927 -0.01920 3.12624 D44 -1.07658 0.00005 0.00000 -0.01706 -0.01709 -1.09367 D45 -1.54813 0.00054 0.00000 -0.01430 -0.01428 -1.56241 D46 -2.44002 0.00030 0.00000 -0.00017 -0.00024 -2.44026 D47 -1.37847 -0.00088 0.00000 -0.00895 -0.00885 -1.38732 D48 2.18402 -0.00075 0.00000 -0.00968 -0.00972 2.17430 D49 -1.98560 -0.00049 0.00000 -0.00395 -0.00396 -1.98956 D50 1.60307 0.00028 0.00000 0.01949 0.01923 1.62230 D51 2.66462 -0.00091 0.00000 0.01071 0.01062 2.67524 D52 -0.05608 -0.00078 0.00000 0.00998 0.00976 -0.04632 D53 2.05749 -0.00052 0.00000 0.01571 0.01551 2.07300 D54 2.53748 0.00064 0.00000 0.00991 0.00966 2.54714 D55 -2.68415 -0.00055 0.00000 0.00113 0.00104 -2.68311 D56 0.87834 -0.00041 0.00000 0.00041 0.00018 0.87852 D57 2.99190 -0.00015 0.00000 0.00613 0.00594 2.99784 D58 1.07257 -0.00209 0.00000 -0.00347 -0.00334 1.06923 D59 1.07366 0.00479 0.00000 0.05433 0.05413 1.12779 D60 -2.14757 0.00112 0.00000 -0.02552 -0.02560 -2.17316 D61 -0.55276 0.00155 0.00000 0.00964 0.00951 -0.54325 D62 -0.88319 0.00348 0.00000 0.00779 0.00744 -0.87576 D63 -0.99881 -0.00194 0.00000 0.00142 0.00160 -0.99721 D64 -1.07995 0.00003 0.00000 -0.01628 -0.01632 -1.09627 D65 -1.54225 0.00030 0.00000 -0.01385 -0.01385 -1.55611 D66 -3.12925 0.00025 0.00000 -0.01894 -0.01888 3.13506 D67 -1.03735 0.00039 0.00000 -0.02042 -0.02042 -1.05777 D68 -0.87501 0.00338 0.00000 0.00812 0.00783 -0.86717 D69 -0.53955 0.00125 0.00000 0.00999 0.00990 -0.52966 D70 -2.17544 0.00140 0.00000 -0.02035 -0.02043 -2.19587 D71 1.04063 0.00517 0.00000 0.05451 0.05430 1.09493 D72 0.48388 -0.00168 0.00000 -0.00983 -0.00968 0.47420 D73 0.14833 -0.00097 0.00000 -0.00748 -0.00723 0.14110 D74 -1.72296 -0.00035 0.00000 0.01523 0.01519 -1.70777 D75 1.38813 -0.00303 0.00000 -0.01878 -0.01880 1.36933 D76 0.48008 -0.00084 0.00000 -0.00844 -0.00838 0.47170 D77 0.14453 -0.00013 0.00000 -0.00609 -0.00593 0.13860 D78 -1.72676 0.00049 0.00000 0.01663 0.01648 -1.71027 D79 1.38433 -0.00219 0.00000 -0.01738 -0.01750 1.36683 D80 -0.97058 -0.00382 0.00000 -0.06142 -0.06126 -1.03183 D81 -1.30613 -0.00311 0.00000 -0.05907 -0.05881 -1.36494 D82 3.10577 -0.00250 0.00000 -0.03635 -0.03639 3.06938 D83 -0.06632 -0.00518 0.00000 -0.07036 -0.07038 -0.13670 D84 2.24852 0.00017 0.00000 0.01650 0.01655 2.26507 D85 1.91296 0.00088 0.00000 0.01885 0.01900 1.93197 D86 0.04168 0.00150 0.00000 0.04157 0.04142 0.08310 D87 -3.13042 -0.00118 0.00000 0.00756 0.00743 -3.12298 D88 -0.00398 -0.00056 0.00000 0.00435 0.00431 0.00033 D89 0.38376 -0.00048 0.00000 -0.00244 -0.00253 0.38123 D90 -1.76901 -0.00318 0.00000 -0.01051 -0.01055 -1.77956 D91 1.39524 0.00532 0.00000 0.03293 0.03274 1.42798 D92 -1.35276 0.00114 0.00000 0.03033 0.03032 -1.32245 D93 -0.96503 0.00123 0.00000 0.02353 0.02348 -0.94155 D94 -3.11780 -0.00148 0.00000 0.01546 0.01546 -3.10234 D95 0.04645 0.00702 0.00000 0.05890 0.05875 0.10520 D96 1.75830 -0.00152 0.00000 -0.00373 -0.00374 1.75456 D97 2.14604 -0.00144 0.00000 -0.01053 -0.01058 2.13546 D98 -0.00673 -0.00415 0.00000 -0.01859 -0.01860 -0.02533 D99 -3.12567 0.00435 0.00000 0.02485 0.02469 -3.10098 Item Value Threshold Converged? Maximum Force 0.011039 0.000450 NO RMS Force 0.002503 0.000300 NO Maximum Displacement 0.077289 0.001800 NO RMS Displacement 0.012088 0.001200 NO Predicted change in Energy=-8.793793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400862 -2.039686 0.233152 2 1 0 -0.416000 -3.107188 0.203322 3 1 0 -0.578722 -1.520363 -0.686994 4 6 0 -0.226936 -1.362777 1.423698 5 1 0 -0.257433 -0.287587 1.402845 6 6 0 0.055386 -1.982535 2.635301 7 1 0 0.154495 -1.415169 3.539253 8 1 0 0.032712 -3.048386 2.728386 9 6 0 2.231764 -2.271770 2.240769 10 1 0 2.277956 -1.202501 2.227452 11 1 0 2.503843 -2.762257 3.154231 12 6 0 2.006808 -2.993755 1.073412 13 1 0 2.037400 -4.067541 1.131671 14 6 0 1.675425 -2.418377 -0.135702 15 1 0 1.475450 -3.013044 -1.004069 16 1 0 1.666244 -1.357549 -0.258241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068025 0.000000 3 H 1.071448 1.826788 0.000000 4 C 1.380528 2.137295 2.145602 0.000000 5 H 2.111541 3.068248 2.447527 1.075825 0.000000 6 C 2.445761 2.720582 3.413699 1.389887 2.118880 7 H 3.410095 3.783758 4.290669 2.150304 2.450585 8 H 2.726106 2.565297 3.791244 2.147302 3.076241 9 C 3.318901 3.443801 4.127377 2.745738 3.291686 10 H 3.442990 3.870702 4.093366 2.635563 2.818731 11 H 4.182358 4.165612 5.079322 3.522846 4.100731 12 C 2.722711 2.576804 3.457583 2.787903 3.543820 13 H 3.296157 2.793435 4.079185 3.539526 4.430332 14 C 2.142529 2.227881 2.488279 2.676752 3.262413 15 H 2.449222 2.245939 2.558956 3.393458 4.027932 16 H 2.231525 2.758626 2.291333 2.532405 2.757636 6 7 8 9 10 6 C 0.000000 7 H 1.071847 0.000000 8 H 1.070149 1.827494 0.000000 9 C 2.230680 2.595163 2.382589 0.000000 10 H 2.390526 2.505022 2.949466 1.070349 0.000000 11 H 2.621488 2.735384 2.523827 1.071922 1.828328 12 C 2.696314 3.464588 2.576622 1.390896 2.148004 13 H 3.246003 4.046833 2.758070 2.119591 3.076858 14 C 3.239281 4.101823 3.361312 2.445121 2.725049 15 H 4.040241 4.993987 4.001746 3.413279 3.790094 16 H 3.370171 4.087746 3.800960 2.720416 2.564547 11 12 13 14 15 11 H 0.000000 12 C 2.151846 0.000000 13 H 2.451955 1.075800 0.000000 14 C 3.410012 1.379431 2.111161 0.000000 15 H 4.290914 2.144444 2.447271 1.071299 0.000000 16 H 3.784143 2.136926 3.068170 1.067922 1.825740 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 1.403187 -0.824285 -0.246759 2 1 0 1.033627 -1.041550 -1.224972 3 1 0 1.909792 -1.612554 0.272841 4 6 0 1.290017 0.441491 0.292555 5 1 0 1.712703 0.615519 1.266439 6 6 0 0.602167 1.485590 -0.314490 7 1 0 0.565858 2.459742 0.131118 8 1 0 0.219448 1.389656 -1.309247 9 6 0 -1.430643 0.811370 0.309246 10 1 0 -1.081637 0.983369 1.306371 11 1 0 -2.011949 1.587969 -0.146818 12 6 0 -1.291021 -0.434182 -0.293826 13 1 0 -1.719573 -0.571387 -1.270997 14 6 0 -0.574792 -1.478394 0.253409 15 1 0 -0.461992 -2.411613 -0.260457 16 1 0 -0.159765 -1.408691 1.234914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4997047 3.9018727 2.4031181 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 230.0564174671 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) = -231.589850576 A.U. after 13 cycles Convg = 0.9697D-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 0.031054397 -0.006509925 0.006660490 2 1 -0.024036131 -0.000229700 0.002787574 3 1 -0.007492833 0.000111135 0.000999536 4 6 -0.037472264 -0.002864338 0.018655782 5 1 0.001443586 0.000304091 -0.000008013 6 6 0.021853684 0.002873526 -0.021072237 7 1 -0.003495323 0.000068864 0.000736102 8 1 -0.014735232 0.001435500 0.003722099 9 6 -0.031693026 -0.003618194 -0.014084822 10 1 0.014419787 -0.001323499 -0.002314617 11 1 0.002493202 -0.000109288 -0.000524609 12 6 0.041204468 0.003775073 0.000919040 13 1 -0.001272696 -0.000265159 0.000663091 14 6 -0.024688360 0.006780112 0.012469277 15 1 0.009314537 -0.000262173 -0.002602174 16 1 0.023102204 -0.000166024 -0.007006519 ------------------------------------------------------------------- Cartesian Forces: Max 0.041204468 RMS 0.013898443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009504694 RMS 0.002321835 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 --- -0.02394 0.00325 0.00509 0.00705 0.00984 Eigenvalues --- 0.00997 0.01049 0.01054 0.01171 0.01231 Eigenvalues --- 0.01338 0.01456 0.01515 0.01748 0.01914 Eigenvalues --- 0.02528 0.02645 0.03392 0.04048 0.04561 Eigenvalues --- 0.04571 0.05617 0.06046 0.06896 0.07812 Eigenvalues --- 0.08308 0.11356 0.22128 0.23528 0.25514 Eigenvalues --- 0.28326 0.28892 0.30183 0.30803 0.32361 Eigenvalues --- 0.33670 0.33929 0.35631 0.39036 0.39169 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R6 R19 R21 R23 R11 1 0.31495 -0.28702 -0.22166 -0.20928 0.20147 R7 D94 D98 D3 D4 1 0.18520 0.13436 0.13349 -0.12858 0.12832 RFO step: Lambda0=9.950247441D-04 Lambda=-1.96856226D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.01252479 RMS(Int)= 0.00031354 Iteration 2 RMS(Cart)= 0.00019197 RMS(Int)= 0.00023456 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00023456 Iteration 1 RMS(Cart)= 0.00002223 RMS(Int)= 0.00003024 Iteration 2 RMS(Cart)= 0.00001296 RMS(Int)= 0.00003372 Iteration 3 RMS(Cart)= 0.00000755 RMS(Int)= 0.00003836 Iteration 4 RMS(Cart)= 0.00000440 RMS(Int)= 0.00004167 Iteration 5 RMS(Cart)= 0.00000257 RMS(Int)= 0.00004376 Iteration 6 RMS(Cart)= 0.00000150 RMS(Int)= 0.00004502 Iteration 7 RMS(Cart)= 0.00000087 RMS(Int)= 0.00004577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01828 -0.00205 0.00000 -0.00114 -0.00102 2.01726 R2 2.02474 0.00035 0.00000 0.00015 0.00016 2.02490 R3 2.60882 -0.00135 0.00000 -0.00139 -0.00127 2.60755 R4 6.27181 -0.00950 0.00000 0.00000 0.00000 6.27182 R5 5.14518 -0.00013 0.00000 0.04441 0.04458 5.18976 R6 4.04879 -0.00057 0.00000 0.03966 0.03984 4.08863 R7 4.62836 0.00290 0.00000 0.06886 0.06887 4.69723 R8 4.21697 0.00574 0.00000 0.10044 0.10053 4.31750 R9 4.86945 0.00662 0.00000 0.10612 0.10637 4.97583 R10 4.21009 0.00604 0.00000 0.10110 0.10117 4.31126 R11 4.70217 0.00174 0.00000 0.06085 0.06087 4.76303 R12 2.03301 0.00026 0.00000 0.00017 0.00017 2.03318 R13 2.62651 -0.00911 0.00000 0.00229 0.00243 2.62894 R14 4.98049 0.00108 0.00000 0.06889 0.06923 5.04972 R15 5.05833 0.00123 0.00000 0.04448 0.04465 5.10298 R16 4.78555 0.00760 0.00000 0.10707 0.10728 4.89283 R17 2.02550 -0.00030 0.00000 0.00052 0.00055 2.02605 R18 2.02229 -0.00147 0.00000 -0.00105 -0.00083 2.02146 R19 4.21537 0.00041 0.00000 -0.03937 -0.03932 4.17606 R20 4.51744 0.00189 0.00000 0.02437 0.02443 4.54186 R21 4.95389 0.00119 0.00000 -0.01961 -0.01969 4.93420 R22 6.12135 -0.00697 0.00000 0.00000 0.00000 6.12135 R23 4.90415 0.00190 0.00000 -0.01326 -0.01333 4.89082 R24 4.50244 0.00180 0.00000 0.02621 0.02625 4.52869 R25 4.86911 0.00246 0.00000 0.07265 0.07296 4.94207 R26 2.02267 -0.00144 0.00000 -0.00102 -0.00080 2.02186 R27 2.02564 0.00006 0.00000 0.00048 0.00049 2.02613 R28 2.62841 -0.00929 0.00000 0.00255 0.00271 2.63112 R29 2.03297 0.00026 0.00000 0.00017 0.00017 2.03314 R30 2.60675 -0.00097 0.00000 -0.00169 -0.00158 2.60517 R31 2.02446 -0.00007 0.00000 0.00017 0.00017 2.02463 R32 2.01808 -0.00212 0.00000 -0.00122 -0.00112 2.01696 A1 2.04667 -0.00049 0.00000 -0.00013 -0.00074 2.04593 A2 2.11292 0.00090 0.00000 -0.00190 -0.00285 2.11007 A3 1.15877 0.00350 0.00000 0.03651 0.03674 1.19551 A4 1.88863 0.00273 0.00000 0.02464 0.02470 1.91333 A5 2.12217 -0.00076 0.00000 -0.00108 -0.00120 2.12098 A6 2.19157 0.00097 0.00000 0.00851 0.00848 2.20005 A7 1.45653 0.00120 0.00000 0.01554 0.01555 1.47208 A8 1.38625 0.00150 0.00000 0.01859 0.01869 1.40494 A9 1.36358 0.00155 0.00000 0.00724 0.00712 1.37071 A10 2.13410 0.00087 0.00000 -0.00221 -0.00223 2.13187 A11 0.84890 -0.00058 0.00000 -0.01063 -0.01055 0.83835 A12 0.87100 -0.00080 0.00000 -0.01311 -0.01319 0.85781 A13 0.79625 -0.00126 0.00000 -0.01563 -0.01552 0.78073 A14 2.05980 0.00056 0.00000 -0.00027 -0.00041 2.05939 A15 2.16363 -0.00156 0.00000 -0.00136 -0.00151 2.16212 A16 1.99605 -0.00317 0.00000 -0.01328 -0.01331 1.98274 A17 2.05816 0.00087 0.00000 -0.00023 -0.00050 2.05766 A18 1.54287 0.00052 0.00000 -0.00263 -0.00256 1.54031 A19 1.98557 -0.00047 0.00000 -0.00649 -0.00662 1.97894 A20 1.57705 0.00015 0.00000 -0.00185 -0.00184 1.57521 A21 1.75955 -0.00129 0.00000 -0.01955 -0.01951 1.74004 A22 2.01312 -0.00200 0.00000 -0.03137 -0.03129 1.98183 A23 1.07718 -0.00248 0.00000 -0.01390 -0.01391 1.06327 A24 1.03782 -0.00290 0.00000 -0.02074 -0.02056 1.01727 A25 2.11522 -0.00069 0.00000 -0.00316 -0.00375 2.11147 A26 2.11255 0.00174 0.00000 -0.00412 -0.00554 2.10700 A27 1.67279 0.00115 0.00000 0.02103 0.02105 1.69385 A28 2.08852 0.00103 0.00000 0.02222 0.02224 2.11076 A29 2.04408 -0.00155 0.00000 -0.00352 -0.00411 2.03997 A30 1.45574 0.00092 0.00000 0.01436 0.01438 1.47012 A31 1.47478 0.00063 0.00000 0.01053 0.01060 1.48539 A32 1.93856 0.00045 0.00000 0.03131 0.03129 1.96986 A33 1.27273 0.00087 0.00000 0.03078 0.03091 1.30364 A34 0.74136 -0.00095 0.00000 -0.00010 -0.00021 0.74115 A35 1.47744 -0.00142 0.00000 -0.02760 -0.02776 1.44968 A36 1.62878 0.00182 0.00000 0.02101 0.02101 1.64979 A37 0.74721 -0.00104 0.00000 -0.00113 -0.00126 0.74595 A38 1.27764 0.00091 0.00000 0.03092 0.03106 1.30870 A39 1.49856 0.00023 0.00000 0.00756 0.00763 1.50618 A40 2.05083 0.00153 0.00000 0.02159 0.02157 2.07240 A41 1.94766 0.00050 0.00000 0.03036 0.03034 1.97800 A42 1.48139 0.00053 0.00000 0.01041 0.01043 1.49183 A43 2.04515 -0.00182 0.00000 -0.00294 -0.00338 2.04177 A44 2.11191 0.00209 0.00000 -0.00399 -0.00538 2.10654 A45 2.11618 -0.00075 0.00000 -0.00254 -0.00299 2.11319 A46 1.47267 -0.00163 0.00000 -0.02651 -0.02667 1.44599 A47 1.07940 -0.00262 0.00000 -0.01427 -0.01429 1.06511 A48 1.79276 -0.00182 0.00000 -0.02000 -0.01996 1.77280 A49 1.97318 -0.00032 0.00000 -0.00591 -0.00605 1.96713 A50 1.04209 -0.00301 0.00000 -0.02154 -0.02136 1.02072 A51 2.04689 -0.00244 0.00000 -0.03220 -0.03212 2.01477 A52 1.57188 0.00015 0.00000 -0.00157 -0.00157 1.57031 A53 1.53663 0.00061 0.00000 -0.00238 -0.00230 1.53433 A54 1.96903 -0.00286 0.00000 -0.01378 -0.01382 1.95521 A55 2.05789 0.00100 0.00000 -0.00042 -0.00070 2.05719 A56 2.16277 -0.00160 0.00000 -0.00145 -0.00159 2.16118 A57 2.06080 0.00047 0.00000 -0.00011 -0.00026 2.06054 A58 0.78820 -0.00108 0.00000 -0.01420 -0.01410 0.77410 A59 0.88422 -0.00102 0.00000 -0.01367 -0.01374 0.87048 A60 1.34539 0.00217 0.00000 0.02351 0.02360 1.36899 A61 1.89285 0.00258 0.00000 0.02435 0.02442 1.91727 A62 0.85386 -0.00067 0.00000 -0.01009 -0.01000 0.84386 A63 2.16804 0.00035 0.00000 -0.00126 -0.00127 2.16677 A64 1.42189 0.00179 0.00000 0.01908 0.01911 1.44100 A65 1.16831 0.00328 0.00000 0.03489 0.03515 1.20345 A66 1.39447 0.00106 0.00000 0.00739 0.00727 1.40173 A67 2.16332 0.00144 0.00000 0.01282 0.01281 2.17613 A68 2.12210 -0.00072 0.00000 -0.00157 -0.00178 2.12033 A69 2.11412 0.00051 0.00000 -0.00193 -0.00290 2.11122 A70 2.04518 -0.00017 0.00000 -0.00024 -0.00102 2.04416 D1 -3.10133 0.00387 0.00000 0.03556 0.03540 -3.06593 D2 0.10219 0.00626 0.00000 0.07194 0.07178 0.17397 D3 1.40330 0.00491 0.00000 0.04756 0.04731 1.45061 D4 -0.01851 -0.00333 0.00000 -0.02866 -0.02861 -0.04711 D5 -3.09817 -0.00094 0.00000 0.00771 0.00778 -3.09039 D6 -1.79706 -0.00228 0.00000 -0.01667 -0.01669 -1.81375 D7 2.15697 -0.00137 0.00000 -0.01438 -0.01444 2.14253 D8 -0.92270 0.00102 0.00000 0.02199 0.02195 -0.90075 D9 0.37841 -0.00033 0.00000 -0.00239 -0.00253 0.37589 D10 1.78446 -0.00155 0.00000 -0.00921 -0.00922 1.77524 D11 -1.29521 0.00084 0.00000 0.02716 0.02716 -1.26804 D12 0.00591 -0.00050 0.00000 0.00278 0.00269 0.00859 D13 2.99189 0.00020 0.00000 0.00262 0.00235 2.99423 D14 2.05302 -0.00009 0.00000 0.01368 0.01348 2.06649 D15 -1.99377 -0.00035 0.00000 -0.00488 -0.00494 -1.99871 D16 0.88850 -0.00013 0.00000 -0.00267 -0.00286 0.88565 D17 -0.05036 -0.00042 0.00000 0.00839 0.00827 -0.04209 D18 2.18603 -0.00068 0.00000 -0.01016 -0.01015 2.17588 D19 -2.67553 -0.00031 0.00000 -0.00155 -0.00166 -2.67720 D20 2.66878 -0.00061 0.00000 0.00951 0.00946 2.67825 D21 -1.37801 -0.00087 0.00000 -0.00905 -0.00895 -1.38696 D22 2.53394 0.00076 0.00000 0.00834 0.00810 2.54204 D23 1.59507 0.00046 0.00000 0.01940 0.01923 1.61430 D24 -2.45172 0.00020 0.00000 0.00084 0.00081 -2.45091 D25 -1.05842 0.00140 0.00000 0.01257 0.01240 -1.04602 D26 -3.11100 -0.00084 0.00000 0.00675 0.00659 -3.10441 D27 -0.13528 -0.00462 0.00000 -0.07208 -0.07203 -0.20732 D28 1.38788 -0.00258 0.00000 -0.02147 -0.02149 1.36639 D29 1.38381 -0.00197 0.00000 -0.02200 -0.02215 1.36166 D30 0.09247 0.00156 0.00000 0.04309 0.04294 0.13541 D31 3.06818 -0.00222 0.00000 -0.03574 -0.03568 3.03250 D32 -1.69184 -0.00018 0.00000 0.01487 0.01486 -1.67698 D33 -1.69591 0.00043 0.00000 0.01434 0.01421 -1.68171 D34 2.26440 0.00048 0.00000 0.01953 0.01946 2.28386 D35 -1.04308 -0.00330 0.00000 -0.05929 -0.05916 -1.10224 D36 0.48009 -0.00126 0.00000 -0.00868 -0.00862 0.47147 D37 0.47602 -0.00065 0.00000 -0.00922 -0.00927 0.46674 D38 1.92510 0.00095 0.00000 0.01935 0.01953 1.94463 D39 -1.38237 -0.00283 0.00000 -0.05948 -0.05909 -1.44146 D40 0.14079 -0.00079 0.00000 -0.00887 -0.00855 0.13225 D41 0.13672 -0.00018 0.00000 -0.00940 -0.00920 0.12752 D42 -1.05882 0.00040 0.00000 -0.02011 -0.02006 -1.07888 D43 3.12624 0.00024 0.00000 -0.01539 -0.01535 3.11089 D44 -1.09367 0.00016 0.00000 -0.01694 -0.01703 -1.11070 D45 -1.56241 0.00022 0.00000 -0.01512 -0.01505 -1.57746 D46 -2.44026 0.00005 0.00000 0.00003 0.00002 -2.44024 D47 -1.38732 -0.00063 0.00000 -0.00800 -0.00791 -1.39523 D48 2.17430 -0.00050 0.00000 -0.00992 -0.00991 2.16440 D49 -1.98956 -0.00037 0.00000 -0.00422 -0.00430 -1.99385 D50 1.62230 0.00014 0.00000 0.01769 0.01754 1.63984 D51 2.67524 -0.00053 0.00000 0.00966 0.00961 2.68485 D52 -0.04632 -0.00040 0.00000 0.00774 0.00761 -0.03871 D53 2.07300 -0.00028 0.00000 0.01344 0.01322 2.08623 D54 2.54714 0.00057 0.00000 0.00746 0.00723 2.55437 D55 -2.68311 -0.00011 0.00000 -0.00057 -0.00070 -2.68381 D56 0.87852 0.00002 0.00000 -0.00249 -0.00270 0.87582 D57 2.99784 0.00015 0.00000 0.00321 0.00291 3.00075 D58 1.06923 -0.00171 0.00000 -0.01146 -0.01131 1.05792 D59 1.12779 0.00405 0.00000 0.05091 0.05057 1.17836 D60 -2.17316 0.00048 0.00000 -0.02478 -0.02491 -2.19807 D61 -0.54325 0.00118 0.00000 0.00773 0.00758 -0.53567 D62 -0.87576 0.00250 0.00000 0.00866 0.00828 -0.86748 D63 -0.99721 -0.00160 0.00000 0.00471 0.00489 -0.99232 D64 -1.09627 0.00013 0.00000 -0.01645 -0.01655 -1.11282 D65 -1.55611 0.00002 0.00000 -0.01493 -0.01489 -1.57100 D66 3.13506 0.00006 0.00000 -0.01550 -0.01547 3.11959 D67 -1.05777 0.00028 0.00000 -0.01950 -0.01948 -1.07725 D68 -0.86717 0.00238 0.00000 0.00893 0.00860 -0.85857 D69 -0.52966 0.00085 0.00000 0.00796 0.00784 -0.52181 D70 -2.19587 0.00074 0.00000 -0.02013 -0.02027 -2.21614 D71 1.09493 0.00448 0.00000 0.05074 0.05040 1.14533 D72 0.47420 -0.00115 0.00000 -0.00954 -0.00947 0.46473 D73 0.14110 -0.00072 0.00000 -0.01032 -0.00997 0.13113 D74 -1.70777 0.00009 0.00000 0.01453 0.01450 -1.69327 D75 1.36933 -0.00228 0.00000 -0.02234 -0.02237 1.34696 D76 0.47170 -0.00053 0.00000 -0.00991 -0.00997 0.46173 D77 0.13860 -0.00011 0.00000 -0.01070 -0.01047 0.12813 D78 -1.71027 0.00071 0.00000 0.01415 0.01400 -1.69627 D79 1.36683 -0.00166 0.00000 -0.02271 -0.02287 1.34396 D80 -1.03183 -0.00355 0.00000 -0.05926 -0.05913 -1.09097 D81 -1.36494 -0.00313 0.00000 -0.06004 -0.05963 -1.42456 D82 3.06938 -0.00231 0.00000 -0.03519 -0.03516 3.03422 D83 -0.13670 -0.00468 0.00000 -0.07206 -0.07203 -0.20873 D84 2.26507 0.00041 0.00000 0.01455 0.01449 2.27956 D85 1.93197 0.00084 0.00000 0.01376 0.01399 1.94596 D86 0.08310 0.00165 0.00000 0.03861 0.03846 0.12156 D87 -3.12298 -0.00072 0.00000 0.00175 0.00159 -3.12139 D88 0.00033 -0.00034 0.00000 0.00325 0.00316 0.00349 D89 0.38123 -0.00036 0.00000 -0.00234 -0.00246 0.37877 D90 -1.77956 -0.00259 0.00000 -0.02187 -0.02189 -1.80144 D91 1.42798 0.00446 0.00000 0.04727 0.04703 1.47500 D92 -1.32245 0.00125 0.00000 0.02861 0.02860 -1.29385 D93 -0.94155 0.00122 0.00000 0.02302 0.02298 -0.91857 D94 -3.10234 -0.00100 0.00000 0.00349 0.00356 -3.09878 D95 0.10520 0.00605 0.00000 0.07263 0.07247 0.17767 D96 1.75456 -0.00111 0.00000 -0.00833 -0.00835 1.74621 D97 2.13546 -0.00113 0.00000 -0.01391 -0.01397 2.12148 D98 -0.02533 -0.00335 0.00000 -0.03345 -0.03340 -0.05873 D99 -3.10098 0.00369 0.00000 0.03570 0.03552 -3.06547 Item Value Threshold Converged? Maximum Force 0.008719 0.000450 NO RMS Force 0.001943 0.000300 NO Maximum Displacement 0.087042 0.001800 NO RMS Displacement 0.012548 0.001200 NO Predicted change in Energy=-8.422096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411384 -2.038845 0.236112 2 1 0 -0.462061 -3.104871 0.212681 3 1 0 -0.605164 -1.518634 -0.680406 4 6 0 -0.245080 -1.363397 1.427795 5 1 0 -0.271406 -0.288011 1.406704 6 6 0 0.065935 -1.983323 2.633748 7 1 0 0.151459 -1.416416 3.539718 8 1 0 0.008072 -3.046907 2.732360 9 6 0 2.221901 -2.270705 2.242891 10 1 0 2.301728 -1.203990 2.220895 11 1 0 2.503646 -2.760979 3.153840 12 6 0 2.025405 -2.993099 1.068956 13 1 0 2.052512 -4.066985 1.128770 14 6 0 1.685507 -2.419171 -0.137526 15 1 0 1.505385 -3.014938 -1.009590 16 1 0 1.711072 -1.360212 -0.268462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067487 0.000000 3 H 1.071530 1.825987 0.000000 4 C 1.379854 2.134553 2.144358 0.000000 5 H 2.110758 3.065410 2.445783 1.075915 0.000000 6 C 2.445317 2.719966 3.413200 1.391173 2.119793 7 H 3.408523 3.781067 4.288634 2.149482 2.449870 8 H 2.724589 2.563819 3.789281 2.144804 3.073594 9 C 3.318902 3.467165 4.135647 2.752015 3.293458 10 H 3.463714 3.909577 4.119050 2.672199 2.850077 11 H 4.187125 4.190954 5.090144 3.533831 4.107185 12 C 2.746301 2.633095 3.486289 2.817765 3.564676 13 H 3.313755 2.843934 4.102494 3.560581 4.445052 14 C 2.163609 2.281420 2.520489 2.700381 3.279634 15 H 2.485665 2.317946 2.608008 3.425283 4.053590 16 H 2.284722 2.828045 2.357911 2.589175 2.808204 6 7 8 9 10 6 C 0.000000 7 H 1.072138 0.000000 8 H 1.069712 1.825073 0.000000 9 C 2.209875 2.588108 2.396479 0.000000 10 H 2.403451 2.531418 2.986435 1.069924 0.000000 11 H 2.611068 2.736702 2.547016 1.072184 1.826300 12 C 2.703284 3.478832 2.615233 1.392331 2.145746 13 H 3.248553 4.056131 2.791379 2.120514 3.074343 14 C 3.239281 4.108643 3.382911 2.444615 2.723700 15 H 4.050945 5.008452 4.030528 3.412610 3.788103 16 H 3.393754 4.115554 3.840584 2.719712 2.563235 11 12 13 14 15 11 H 0.000000 12 C 2.151589 0.000000 13 H 2.451547 1.075892 0.000000 14 C 3.408706 1.378595 2.110329 0.000000 15 H 4.288959 2.142721 2.445145 1.071390 0.000000 16 H 3.781861 2.133967 3.065202 1.067330 1.824745 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 1.359324 -0.907491 -0.244917 2 1 0 1.014446 -1.091110 -1.238331 3 1 0 1.827095 -1.722456 0.270057 4 6 0 1.329987 0.363373 0.291776 5 1 0 1.754100 0.508439 1.269875 6 6 0 0.686632 1.442704 -0.305302 7 1 0 0.721836 2.419141 0.136072 8 1 0 0.336434 1.380271 -1.314136 9 6 0 -1.368729 0.902302 0.300507 10 1 0 -1.045720 1.039698 1.311212 11 1 0 -1.906050 1.711835 -0.152836 12 6 0 -1.330746 -0.356678 -0.292883 13 1 0 -1.759106 -0.463340 -1.274043 14 6 0 -0.677679 -1.442086 0.251100 15 1 0 -0.639796 -2.384619 -0.256907 16 1 0 -0.295969 -1.410602 1.247343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5015391 3.8581922 2.3857750 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5099551107 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) = -231.598297185 A.U. after 12 cycles Convg = 0.8763D-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 0.027132426 -0.004375178 0.008941171 2 1 -0.019066447 -0.000575307 0.001863829 3 1 -0.005957080 0.000155156 0.000777551 4 6 -0.030610577 -0.002555285 0.012497775 5 1 0.001442158 0.000218888 0.000010022 6 6 0.021649393 0.001011024 -0.018192556 7 1 -0.002849481 0.000043309 0.000574386 8 1 -0.012471643 0.000822656 0.003430577 9 6 -0.030836506 -0.001591200 -0.012074391 10 1 0.012382574 -0.000746708 -0.001686150 11 1 0.001994272 -0.000073394 -0.000464775 12 6 0.032725059 0.003110042 -0.001479314 13 1 -0.001262258 -0.000181037 0.000643074 14 6 -0.019768749 0.004707484 0.013088210 15 1 0.007329927 -0.000266662 -0.002069368 16 1 0.018166933 0.000296214 -0.005860039 ------------------------------------------------------------------- Cartesian Forces: Max 0.032725059 RMS 0.011787592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008968183 RMS 0.001916456 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 --- -0.02427 0.00324 0.00509 0.00716 0.00984 Eigenvalues --- 0.01036 0.01049 0.01054 0.01169 0.01218 Eigenvalues --- 0.01337 0.01455 0.01499 0.01740 0.01912 Eigenvalues --- 0.02521 0.02654 0.03377 0.04031 0.04529 Eigenvalues --- 0.04567 0.05618 0.06039 0.06866 0.07742 Eigenvalues --- 0.08230 0.11309 0.22100 0.23508 0.25489 Eigenvalues --- 0.28295 0.28850 0.30148 0.30785 0.32336 Eigenvalues --- 0.33620 0.33892 0.35575 0.39036 0.39165 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R6 R19 R21 R23 R11 1 0.31784 -0.28714 -0.22096 -0.20857 0.20512 R7 D94 D98 D3 D4 1 0.18944 0.13317 0.13092 -0.12677 0.12614 RFO step: Lambda0=1.746697987D-04 Lambda=-1.50571211D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.01281737 RMS(Int)= 0.00035396 Iteration 2 RMS(Cart)= 0.00020651 RMS(Int)= 0.00027090 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00027090 Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00002905 Iteration 2 RMS(Cart)= 0.00001250 RMS(Int)= 0.00003239 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00003686 Iteration 4 RMS(Cart)= 0.00000427 RMS(Int)= 0.00004005 Iteration 5 RMS(Cart)= 0.00000250 RMS(Int)= 0.00004207 Iteration 6 RMS(Cart)= 0.00000146 RMS(Int)= 0.00004329 Iteration 7 RMS(Cart)= 0.00000085 RMS(Int)= 0.00004402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01726 -0.00094 0.00000 0.00080 0.00113 2.01839 R2 2.02490 0.00033 0.00000 0.00062 0.00071 2.02561 R3 2.60755 -0.00250 0.00000 0.00294 0.00312 2.61066 R4 6.27182 -0.00897 0.00000 0.00000 0.00000 6.27182 R5 5.18976 -0.00091 0.00000 0.03406 0.03416 5.22391 R6 4.08863 -0.00046 0.00000 0.01879 0.01894 4.10757 R7 4.69723 0.00248 0.00000 0.05754 0.05750 4.75472 R8 4.31750 0.00461 0.00000 0.09938 0.09941 4.41691 R9 4.97583 0.00479 0.00000 0.11251 0.11273 5.08856 R10 4.31126 0.00490 0.00000 0.10057 0.10058 4.41183 R11 4.76303 0.00148 0.00000 0.04813 0.04810 4.81114 R12 2.03318 0.00018 0.00000 0.00020 0.00020 2.03339 R13 2.62894 -0.00674 0.00000 0.00063 0.00072 2.62966 R14 5.04972 0.00072 0.00000 0.07646 0.07677 5.12650 R15 5.10298 0.00037 0.00000 0.03419 0.03430 5.13728 R16 4.89283 0.00567 0.00000 0.11292 0.11309 5.00592 R17 2.02605 -0.00006 0.00000 0.00076 0.00078 2.02683 R18 2.02146 -0.00086 0.00000 0.00030 0.00050 2.02197 R19 4.17606 -0.00052 0.00000 -0.02540 -0.02535 4.15071 R20 4.54186 0.00137 0.00000 0.03458 0.03468 4.57655 R21 4.93420 0.00031 0.00000 -0.00968 -0.00975 4.92446 R22 6.12135 -0.00643 0.00000 0.00000 0.00000 6.12135 R23 4.89082 0.00102 0.00000 -0.00409 -0.00416 4.88666 R24 4.52869 0.00127 0.00000 0.03625 0.03636 4.56505 R25 4.94207 0.00199 0.00000 0.07947 0.07977 5.02185 R26 2.02186 -0.00082 0.00000 0.00024 0.00044 2.02230 R27 2.02613 0.00032 0.00000 0.00064 0.00065 2.02678 R28 2.63112 -0.00707 0.00000 0.00063 0.00074 2.63187 R29 2.03314 0.00018 0.00000 0.00022 0.00022 2.03336 R30 2.60517 -0.00201 0.00000 0.00294 0.00311 2.60828 R31 2.02463 -0.00004 0.00000 0.00071 0.00080 2.02544 R32 2.01696 -0.00100 0.00000 0.00080 0.00110 2.01806 A1 2.04593 -0.00079 0.00000 -0.00158 -0.00262 2.04332 A2 2.11007 0.00109 0.00000 -0.00312 -0.00448 2.10560 A3 1.19551 0.00265 0.00000 0.04452 0.04485 1.24035 A4 1.91333 0.00225 0.00000 0.03511 0.03510 1.94843 A5 2.12098 -0.00088 0.00000 -0.00356 -0.00389 2.11708 A6 2.20005 0.00065 0.00000 0.01395 0.01391 2.21396 A7 1.47208 0.00106 0.00000 0.01885 0.01892 1.49100 A8 1.40494 0.00105 0.00000 0.02086 0.02107 1.42600 A9 1.37071 0.00158 0.00000 0.00842 0.00834 1.37905 A10 2.13187 0.00080 0.00000 0.00135 0.00127 2.13315 A11 0.83835 -0.00069 0.00000 -0.00810 -0.00810 0.83025 A12 0.85781 -0.00057 0.00000 -0.01032 -0.01054 0.84726 A13 0.78073 -0.00094 0.00000 -0.01353 -0.01356 0.76717 A14 2.05939 0.00058 0.00000 -0.00154 -0.00171 2.05768 A15 2.16212 -0.00150 0.00000 -0.00071 -0.00094 2.16118 A16 1.98274 -0.00245 0.00000 -0.01605 -0.01606 1.96668 A17 2.05766 0.00076 0.00000 -0.00095 -0.00119 2.05647 A18 1.54031 0.00028 0.00000 -0.00350 -0.00346 1.53685 A19 1.97894 -0.00032 0.00000 -0.01003 -0.01017 1.96877 A20 1.57521 0.00001 0.00000 -0.00609 -0.00599 1.56922 A21 1.74004 -0.00136 0.00000 -0.01450 -0.01450 1.72554 A22 1.98183 -0.00175 0.00000 -0.02677 -0.02682 1.95501 A23 1.06327 -0.00203 0.00000 -0.01210 -0.01213 1.05114 A24 1.01727 -0.00234 0.00000 -0.01934 -0.01920 0.99807 A25 2.11147 -0.00081 0.00000 -0.00393 -0.00437 2.10711 A26 2.10700 0.00124 0.00000 -0.00570 -0.00695 2.10006 A27 1.69385 0.00090 0.00000 0.01833 0.01835 1.71219 A28 2.11076 0.00092 0.00000 0.01873 0.01874 2.12950 A29 2.03997 -0.00110 0.00000 -0.00485 -0.00530 2.03467 A30 1.47012 0.00073 0.00000 0.01113 0.01118 1.48129 A31 1.48539 0.00064 0.00000 0.01074 0.01080 1.49619 A32 1.96986 0.00074 0.00000 0.02866 0.02868 1.99854 A33 1.30364 0.00089 0.00000 0.02827 0.02844 1.33209 A34 0.74115 -0.00055 0.00000 -0.00187 -0.00196 0.73919 A35 1.44968 -0.00138 0.00000 -0.02860 -0.02872 1.42096 A36 1.64979 0.00161 0.00000 0.01822 0.01822 1.66801 A37 0.74595 -0.00063 0.00000 -0.00280 -0.00291 0.74305 A38 1.30870 0.00091 0.00000 0.02836 0.02853 1.33723 A39 1.50618 0.00024 0.00000 0.00814 0.00820 1.51438 A40 2.07240 0.00145 0.00000 0.01806 0.01804 2.09044 A41 1.97800 0.00079 0.00000 0.02779 0.02780 2.00580 A42 1.49183 0.00035 0.00000 0.00767 0.00771 1.49953 A43 2.04177 -0.00141 0.00000 -0.00411 -0.00444 2.03733 A44 2.10654 0.00159 0.00000 -0.00528 -0.00650 2.10004 A45 2.11319 -0.00085 0.00000 -0.00329 -0.00361 2.10958 A46 1.44599 -0.00158 0.00000 -0.02762 -0.02775 1.41825 A47 1.06511 -0.00213 0.00000 -0.01246 -0.01250 1.05261 A48 1.77280 -0.00188 0.00000 -0.01473 -0.01472 1.75808 A49 1.96713 -0.00018 0.00000 -0.00925 -0.00940 1.95772 A50 1.02072 -0.00240 0.00000 -0.02021 -0.02006 1.00067 A51 2.01477 -0.00217 0.00000 -0.02743 -0.02746 1.98731 A52 1.57031 0.00003 0.00000 -0.00557 -0.00548 1.56482 A53 1.53433 0.00036 0.00000 -0.00310 -0.00305 1.53127 A54 1.95521 -0.00213 0.00000 -0.01643 -0.01644 1.93877 A55 2.05719 0.00089 0.00000 -0.00119 -0.00143 2.05576 A56 2.16118 -0.00156 0.00000 -0.00052 -0.00073 2.16045 A57 2.06054 0.00049 0.00000 -0.00159 -0.00177 2.05877 A58 0.77410 -0.00081 0.00000 -0.01209 -0.01212 0.76198 A59 0.87048 -0.00079 0.00000 -0.01088 -0.01108 0.85940 A60 1.36899 0.00162 0.00000 0.02652 0.02673 1.39572 A61 1.91727 0.00211 0.00000 0.03447 0.03448 1.95174 A62 0.84386 -0.00081 0.00000 -0.00745 -0.00743 0.83643 A63 2.16677 0.00027 0.00000 0.00232 0.00226 2.16903 A64 1.44100 0.00158 0.00000 0.02306 0.02316 1.46416 A65 1.20345 0.00248 0.00000 0.04259 0.04295 1.24640 A66 1.40173 0.00111 0.00000 0.00846 0.00837 1.41010 A67 2.17613 0.00100 0.00000 0.01905 0.01904 2.19517 A68 2.12033 -0.00083 0.00000 -0.00436 -0.00482 2.11551 A69 2.11122 0.00069 0.00000 -0.00357 -0.00495 2.10628 A70 2.04416 -0.00048 0.00000 -0.00172 -0.00298 2.04118 D1 -3.06593 0.00319 0.00000 0.04203 0.04184 -3.02409 D2 0.17397 0.00520 0.00000 0.08119 0.08102 0.25499 D3 1.45061 0.00406 0.00000 0.05738 0.05708 1.50769 D4 -0.04711 -0.00269 0.00000 -0.03945 -0.03932 -0.08643 D5 -3.09039 -0.00068 0.00000 -0.00030 -0.00015 -3.09054 D6 -1.81375 -0.00183 0.00000 -0.02411 -0.02409 -1.83784 D7 2.14253 -0.00113 0.00000 -0.01842 -0.01846 2.12407 D8 -0.90075 0.00088 0.00000 0.02073 0.02071 -0.88004 D9 0.37589 -0.00026 0.00000 -0.00308 -0.00323 0.37266 D10 1.77524 -0.00126 0.00000 -0.01442 -0.01445 1.76079 D11 -1.26804 0.00075 0.00000 0.02473 0.02473 -1.24331 D12 0.00859 -0.00039 0.00000 0.00092 0.00079 0.00938 D13 2.99423 0.00038 0.00000 -0.00069 -0.00106 2.99318 D14 2.06649 -0.00001 0.00000 0.01111 0.01088 2.07737 D15 -1.99871 -0.00029 0.00000 -0.00565 -0.00578 -2.00450 D16 0.88565 0.00022 0.00000 -0.00511 -0.00528 0.88037 D17 -0.04209 -0.00018 0.00000 0.00669 0.00666 -0.03543 D18 2.17588 -0.00046 0.00000 -0.01007 -0.01001 2.16588 D19 -2.67720 0.00002 0.00000 -0.00334 -0.00351 -2.68070 D20 2.67825 -0.00038 0.00000 0.00847 0.00843 2.68668 D21 -1.38696 -0.00066 0.00000 -0.00829 -0.00823 -1.39519 D22 2.54204 0.00071 0.00000 0.00639 0.00619 2.54823 D23 1.61430 0.00031 0.00000 0.01820 0.01813 1.63242 D24 -2.45091 0.00003 0.00000 0.00144 0.00146 -2.44945 D25 -1.04602 0.00097 0.00000 0.01793 0.01774 -1.02828 D26 -3.10441 -0.00054 0.00000 -0.00055 -0.00071 -3.10512 D27 -0.20732 -0.00397 0.00000 -0.07162 -0.07155 -0.27886 D28 1.36639 -0.00197 0.00000 -0.02442 -0.02443 1.34196 D29 1.36166 -0.00152 0.00000 -0.02695 -0.02710 1.33456 D30 0.13541 0.00147 0.00000 0.03860 0.03846 0.17387 D31 3.03250 -0.00195 0.00000 -0.03248 -0.03237 3.00013 D32 -1.67698 0.00005 0.00000 0.01473 0.01474 -1.66224 D33 -1.68171 0.00050 0.00000 0.01220 0.01207 -1.66963 D34 2.28386 0.00047 0.00000 0.01469 0.01454 2.29840 D35 -1.10224 -0.00295 0.00000 -0.05639 -0.05629 -1.15853 D36 0.47147 -0.00095 0.00000 -0.00918 -0.00918 0.46229 D37 0.46674 -0.00050 0.00000 -0.01171 -0.01185 0.45490 D38 1.94463 0.00078 0.00000 0.01290 0.01313 1.95776 D39 -1.44146 -0.00264 0.00000 -0.05817 -0.05771 -1.49917 D40 0.13225 -0.00064 0.00000 -0.01097 -0.01059 0.12166 D41 0.12752 -0.00019 0.00000 -0.01350 -0.01326 0.11426 D42 -1.07888 0.00044 0.00000 -0.01708 -0.01702 -1.09591 D43 3.11089 0.00019 0.00000 -0.01019 -0.01016 3.10072 D44 -1.11070 0.00029 0.00000 -0.01586 -0.01599 -1.12669 D45 -1.57746 0.00012 0.00000 -0.01431 -0.01418 -1.59164 D46 -2.44024 -0.00011 0.00000 0.00054 0.00059 -2.43965 D47 -1.39523 -0.00045 0.00000 -0.00728 -0.00721 -1.40244 D48 2.16440 -0.00031 0.00000 -0.00998 -0.00991 2.15448 D49 -1.99385 -0.00032 0.00000 -0.00505 -0.00521 -1.99906 D50 1.63984 0.00004 0.00000 0.01658 0.01652 1.65636 D51 2.68485 -0.00030 0.00000 0.00876 0.00873 2.69357 D52 -0.03871 -0.00016 0.00000 0.00606 0.00602 -0.03269 D53 2.08623 -0.00017 0.00000 0.01099 0.01073 2.09695 D54 2.55437 0.00053 0.00000 0.00541 0.00523 2.55960 D55 -2.68381 0.00019 0.00000 -0.00240 -0.00257 -2.68638 D56 0.87582 0.00033 0.00000 -0.00510 -0.00528 0.87054 D57 3.00075 0.00032 0.00000 -0.00018 -0.00057 3.00019 D58 1.05792 -0.00132 0.00000 -0.01673 -0.01659 1.04133 D59 1.17836 0.00338 0.00000 0.04601 0.04560 1.22397 D60 -2.19807 0.00011 0.00000 -0.02212 -0.02225 -2.22032 D61 -0.53567 0.00089 0.00000 0.00483 0.00466 -0.53101 D62 -0.86748 0.00184 0.00000 0.00930 0.00892 -0.85857 D63 -0.99232 -0.00137 0.00000 0.00796 0.00814 -0.98418 D64 -1.11282 0.00026 0.00000 -0.01561 -0.01575 -1.12857 D65 -1.57100 -0.00006 0.00000 -0.01434 -0.01423 -1.58522 D66 3.11959 0.00000 0.00000 -0.01070 -0.01068 3.10891 D67 -1.07725 0.00030 0.00000 -0.01690 -0.01687 -1.09412 D68 -0.85857 0.00171 0.00000 0.00951 0.00916 -0.84941 D69 -0.52181 0.00053 0.00000 0.00496 0.00482 -0.51699 D70 -2.21614 0.00035 0.00000 -0.01815 -0.01829 -2.23443 D71 1.14533 0.00385 0.00000 0.04565 0.04526 1.19059 D72 0.46473 -0.00080 0.00000 -0.00986 -0.00985 0.45487 D73 0.13113 -0.00050 0.00000 -0.01226 -0.01185 0.11928 D74 -1.69327 0.00035 0.00000 0.01405 0.01406 -1.67921 D75 1.34696 -0.00166 0.00000 -0.02498 -0.02500 1.32196 D76 0.46173 -0.00035 0.00000 -0.01217 -0.01231 0.44942 D77 0.12813 -0.00005 0.00000 -0.01458 -0.01431 0.11382 D78 -1.69627 0.00080 0.00000 0.01174 0.01160 -1.68467 D79 1.34396 -0.00121 0.00000 -0.02729 -0.02746 1.31650 D80 -1.09097 -0.00322 0.00000 -0.05620 -0.05612 -1.14709 D81 -1.42456 -0.00292 0.00000 -0.05861 -0.05812 -1.48268 D82 3.03422 -0.00207 0.00000 -0.03229 -0.03221 3.00201 D83 -0.20873 -0.00408 0.00000 -0.07132 -0.07127 -0.28000 D84 2.27956 0.00047 0.00000 0.01035 0.01021 2.28977 D85 1.94596 0.00076 0.00000 0.00794 0.00821 1.95417 D86 0.12156 0.00161 0.00000 0.03425 0.03412 0.15568 D87 -3.12139 -0.00040 0.00000 -0.00478 -0.00494 -3.12633 D88 0.00349 -0.00022 0.00000 0.00154 0.00141 0.00490 D89 0.37877 -0.00030 0.00000 -0.00284 -0.00299 0.37578 D90 -1.80144 -0.00201 0.00000 -0.02992 -0.02987 -1.83131 D91 1.47500 0.00363 0.00000 0.05686 0.05654 1.53154 D92 -1.29385 0.00117 0.00000 0.02594 0.02594 -1.26791 D93 -0.91857 0.00108 0.00000 0.02155 0.02154 -0.89703 D94 -3.09878 -0.00063 0.00000 -0.00552 -0.00535 -3.10413 D95 0.17767 0.00502 0.00000 0.08126 0.08106 0.25873 D96 1.74621 -0.00083 0.00000 -0.01314 -0.01317 1.73304 D97 2.12148 -0.00091 0.00000 -0.01752 -0.01757 2.10392 D98 -0.05873 -0.00262 0.00000 -0.04460 -0.04445 -0.10318 D99 -3.06547 0.00302 0.00000 0.04218 0.04196 -3.02351 Item Value Threshold Converged? Maximum Force 0.006707 0.000450 NO RMS Force 0.001496 0.000300 NO Maximum Displacement 0.092289 0.001800 NO RMS Displacement 0.012850 0.001200 NO Predicted change in Energy=-7.061705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417279 -2.041578 0.237269 2 1 0 -0.510898 -3.105435 0.221497 3 1 0 -0.631598 -1.519410 -0.673987 4 6 0 -0.263056 -1.365960 1.432387 5 1 0 -0.283813 -0.290393 1.408990 6 6 0 0.073012 -1.983207 2.633425 7 1 0 0.147459 -1.414594 3.539795 8 1 0 -0.018748 -3.043913 2.739895 9 6 0 2.215648 -2.270536 2.244851 10 1 0 2.328889 -1.206748 2.217175 11 1 0 2.504681 -2.762991 3.152741 12 6 0 2.043736 -2.990294 1.064990 13 1 0 2.065574 -4.064408 1.124953 14 6 0 1.690359 -2.416475 -0.139553 15 1 0 1.535850 -3.014497 -1.015501 16 1 0 1.757711 -1.360044 -0.280441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068085 0.000000 3 H 1.071904 1.825359 0.000000 4 C 1.381503 2.133883 2.143870 0.000000 5 H 2.111254 3.063686 2.443405 1.076022 0.000000 6 C 2.446498 2.723554 3.413291 1.391556 2.119478 7 H 3.408623 3.781994 4.286475 2.147570 2.447479 8 H 2.725186 2.566773 3.788704 2.141212 3.069762 9 C 3.318902 3.496437 4.146156 2.760857 3.296504 10 H 3.486890 3.956278 4.149826 2.712826 2.884283 11 H 4.190257 4.219381 5.101625 3.545657 4.114621 12 C 2.764376 2.692748 3.513538 2.845124 3.581241 13 H 3.323309 2.893798 4.121642 3.577521 4.454603 14 C 2.173633 2.334642 2.545944 2.718531 3.288704 15 H 2.516092 2.393243 2.655136 3.456283 4.075547 16 H 2.337326 2.906014 2.426741 2.649021 2.857648 6 7 8 9 10 6 C 0.000000 7 H 1.072553 0.000000 8 H 1.069978 1.822675 0.000000 9 C 2.196460 2.585908 2.415721 0.000000 10 H 2.421804 2.559524 3.026518 1.070156 0.000000 11 H 2.605910 2.743078 2.572363 1.072528 1.824302 12 C 2.712557 3.493330 2.657446 1.392723 2.142400 13 H 3.252259 4.065973 2.827339 2.120064 3.070587 14 C 3.239281 4.113624 3.406750 2.445937 2.724945 15 H 4.064249 5.023747 4.064559 3.412550 3.787751 16 H 3.423033 4.146093 3.887628 2.723197 2.566676 11 12 13 14 15 11 H 0.000000 12 C 2.150079 0.000000 13 H 2.449168 1.076008 0.000000 14 C 3.409162 1.380241 2.110792 0.000000 15 H 4.286738 2.141723 2.442226 1.071815 0.000000 16 H 3.783247 2.133005 3.063250 1.067911 1.823939 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 1.327249 -0.960932 -0.242750 2 1 0 1.021834 -1.120196 -1.253770 3 1 0 1.777516 -1.789344 0.267124 4 6 0 1.357145 0.312768 0.291427 5 1 0 1.775430 0.436474 1.275072 6 6 0 0.740244 1.413520 -0.295264 7 1 0 0.823108 2.387761 0.145596 8 1 0 0.426408 1.375748 -1.317484 9 6 0 -1.327102 0.958635 0.290908 10 1 0 -1.037108 1.074569 1.314478 11 1 0 -1.835427 1.786688 -0.163239 12 6 0 -1.357897 -0.305713 -0.292318 13 1 0 -1.778998 -0.393015 -1.278647 14 6 0 -0.740777 -1.415606 0.248392 15 1 0 -0.762254 -2.362569 -0.253194 16 1 0 -0.403682 -1.412158 1.261698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4988994 3.8189743 2.3689457 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9452276376 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) = -231.605363117 A.U. after 12 cycles Convg = 0.7562D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024001851 -0.003405282 0.010618748 2 1 -0.014258777 -0.000381823 0.001026745 3 1 -0.004390586 0.000069311 0.000645890 4 6 -0.023484474 -0.002161882 0.008091873 5 1 0.001359054 0.000163122 -0.000010956 6 6 0.019078408 -0.000232249 -0.016291317 7 1 -0.002048614 0.000032437 0.000364717 8 1 -0.009706437 0.000553235 0.003068479 9 6 -0.028175380 -0.000270594 -0.011636844 10 1 0.009839770 -0.000483153 -0.000918327 11 1 0.001379803 -0.000057678 -0.000381168 12 6 0.024596422 0.002482313 -0.002354998 13 1 -0.001191870 -0.000130966 0.000563943 14 6 -0.015809693 0.003734633 0.013353894 15 1 0.005403691 -0.000122516 -0.001464646 16 1 0.013406833 0.000211090 -0.004676035 ------------------------------------------------------------------- Cartesian Forces: Max 0.028175380 RMS 0.009798903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008709232 RMS 0.001608072 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 --- -0.02433 0.00324 0.00509 0.00722 0.00983 Eigenvalues --- 0.01033 0.01051 0.01085 0.01167 0.01207 Eigenvalues --- 0.01335 0.01452 0.01501 0.01733 0.01909 Eigenvalues --- 0.02510 0.02657 0.03363 0.04014 0.04495 Eigenvalues --- 0.04560 0.05611 0.06029 0.06823 0.07661 Eigenvalues --- 0.08135 0.11243 0.22052 0.23470 0.25448 Eigenvalues --- 0.28238 0.28790 0.30092 0.30763 0.32293 Eigenvalues --- 0.33555 0.33847 0.35484 0.39035 0.39159 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R6 R19 R21 R23 R11 1 0.31993 -0.28757 -0.22072 -0.20819 0.20742 R7 D94 D98 D3 R5 1 0.19206 0.13198 0.12833 -0.12480 0.12468 RFO step: Lambda0=1.653643405D-05 Lambda=-1.04491911D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.01288782 RMS(Int)= 0.00037007 Iteration 2 RMS(Cart)= 0.00020699 RMS(Int)= 0.00028999 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00028999 Iteration 1 RMS(Cart)= 0.00002077 RMS(Int)= 0.00002814 Iteration 2 RMS(Cart)= 0.00001216 RMS(Int)= 0.00003137 Iteration 3 RMS(Cart)= 0.00000712 RMS(Int)= 0.00003570 Iteration 4 RMS(Cart)= 0.00000417 RMS(Int)= 0.00003881 Iteration 5 RMS(Cart)= 0.00000244 RMS(Int)= 0.00004078 Iteration 6 RMS(Cart)= 0.00000143 RMS(Int)= 0.00004197 Iteration 7 RMS(Cart)= 0.00000084 RMS(Int)= 0.00004268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01839 -0.00038 0.00000 0.00194 0.00238 2.02077 R2 2.02561 0.00029 0.00000 0.00092 0.00105 2.02665 R3 2.61066 -0.00321 0.00000 0.00501 0.00521 2.61587 R4 6.27182 -0.00871 0.00000 0.00000 0.00000 6.27182 R5 5.22391 -0.00159 0.00000 0.02709 0.02717 5.25108 R6 4.10757 -0.00050 0.00000 0.00695 0.00709 4.11466 R7 4.75472 0.00186 0.00000 0.04790 0.04786 4.80259 R8 4.41691 0.00339 0.00000 0.09653 0.09650 4.51341 R9 5.08856 0.00312 0.00000 0.11511 0.11529 5.20384 R10 4.41183 0.00367 0.00000 0.09850 0.09843 4.51027 R11 4.81114 0.00101 0.00000 0.03799 0.03796 4.84910 R12 2.03339 0.00014 0.00000 0.00026 0.00026 2.03364 R13 2.62966 -0.00542 0.00000 -0.00065 -0.00055 2.62911 R14 5.12650 0.00018 0.00000 0.08325 0.08352 5.21002 R15 5.13728 -0.00035 0.00000 0.02721 0.02731 5.16459 R16 5.00592 0.00393 0.00000 0.11450 0.11464 5.12057 R17 2.02683 0.00005 0.00000 0.00081 0.00082 2.02765 R18 2.02197 -0.00049 0.00000 0.00121 0.00140 2.02336 R19 4.15071 -0.00096 0.00000 -0.01607 -0.01601 4.13470 R20 4.57655 0.00093 0.00000 0.04136 0.04149 4.61803 R21 4.92446 -0.00021 0.00000 -0.00556 -0.00560 4.91885 R22 6.12135 -0.00618 0.00000 0.00000 0.00000 6.12135 R23 4.88666 0.00045 0.00000 -0.00071 -0.00075 4.88591 R24 4.56505 0.00081 0.00000 0.04272 0.04286 4.60792 R25 5.02185 0.00138 0.00000 0.08570 0.08595 5.10780 R26 2.02230 -0.00044 0.00000 0.00110 0.00128 2.02358 R27 2.02678 0.00043 0.00000 0.00065 0.00065 2.02743 R28 2.63187 -0.00582 0.00000 -0.00078 -0.00068 2.63119 R29 2.03336 0.00014 0.00000 0.00028 0.00028 2.03364 R30 2.60828 -0.00266 0.00000 0.00516 0.00536 2.61364 R31 2.02544 -0.00004 0.00000 0.00108 0.00122 2.02665 R32 2.01806 -0.00044 0.00000 0.00204 0.00244 2.02050 A1 2.04332 -0.00101 0.00000 -0.00507 -0.00633 2.03699 A2 2.10560 0.00120 0.00000 -0.00370 -0.00521 2.10038 A3 1.24035 0.00191 0.00000 0.04794 0.04831 1.28867 A4 1.94843 0.00175 0.00000 0.04005 0.03999 1.98842 A5 2.11708 -0.00097 0.00000 -0.00610 -0.00652 2.11056 A6 2.21396 0.00036 0.00000 0.01544 0.01540 2.22936 A7 1.49100 0.00087 0.00000 0.01969 0.01978 1.51078 A8 1.42600 0.00067 0.00000 0.02029 0.02055 1.44655 A9 1.37905 0.00156 0.00000 0.00907 0.00902 1.38807 A10 2.13315 0.00075 0.00000 0.00321 0.00311 2.13626 A11 0.83025 -0.00071 0.00000 -0.00671 -0.00674 0.82351 A12 0.84726 -0.00041 0.00000 -0.00864 -0.00892 0.83834 A13 0.76717 -0.00070 0.00000 -0.01252 -0.01263 0.75454 A14 2.05768 0.00059 0.00000 -0.00252 -0.00273 2.05495 A15 2.16118 -0.00145 0.00000 -0.00045 -0.00072 2.16047 A16 1.96668 -0.00194 0.00000 -0.01685 -0.01685 1.94983 A17 2.05647 0.00067 0.00000 -0.00181 -0.00207 2.05440 A18 1.53685 0.00013 0.00000 -0.00511 -0.00510 1.53175 A19 1.96877 -0.00024 0.00000 -0.01376 -0.01391 1.95486 A20 1.56922 -0.00006 0.00000 -0.00981 -0.00968 1.55954 A21 1.72554 -0.00130 0.00000 -0.01113 -0.01116 1.71438 A22 1.95501 -0.00145 0.00000 -0.02329 -0.02340 1.93161 A23 1.05114 -0.00170 0.00000 -0.01066 -0.01070 1.04044 A24 0.99807 -0.00190 0.00000 -0.01708 -0.01696 0.98111 A25 2.10711 -0.00088 0.00000 -0.00478 -0.00509 2.10202 A26 2.10006 0.00098 0.00000 -0.00572 -0.00682 2.09323 A27 1.71219 0.00067 0.00000 0.01649 0.01650 1.72869 A28 2.12950 0.00077 0.00000 0.01666 0.01665 2.14615 A29 2.03467 -0.00083 0.00000 -0.00638 -0.00671 2.02797 A30 1.48129 0.00052 0.00000 0.00653 0.00659 1.48789 A31 1.49619 0.00060 0.00000 0.00999 0.01005 1.50624 A32 1.99854 0.00077 0.00000 0.02663 0.02665 2.02519 A33 1.33209 0.00075 0.00000 0.02543 0.02562 1.35771 A34 0.73919 -0.00031 0.00000 -0.00299 -0.00307 0.73613 A35 1.42096 -0.00125 0.00000 -0.03001 -0.03008 1.39088 A36 1.66801 0.00139 0.00000 0.01637 0.01636 1.68437 A37 0.74305 -0.00038 0.00000 -0.00382 -0.00391 0.73914 A38 1.33723 0.00077 0.00000 0.02555 0.02573 1.36296 A39 1.51438 0.00021 0.00000 0.00774 0.00779 1.52217 A40 2.09044 0.00131 0.00000 0.01602 0.01598 2.10642 A41 2.00580 0.00083 0.00000 0.02594 0.02594 2.03174 A42 1.49953 0.00017 0.00000 0.00351 0.00357 1.50311 A43 2.03733 -0.00115 0.00000 -0.00555 -0.00579 2.03155 A44 2.10004 0.00131 0.00000 -0.00508 -0.00616 2.09388 A45 2.10958 -0.00091 0.00000 -0.00419 -0.00440 2.10518 A46 1.41825 -0.00145 0.00000 -0.02919 -0.02926 1.38898 A47 1.05261 -0.00179 0.00000 -0.01101 -0.01105 1.04157 A48 1.75808 -0.00182 0.00000 -0.01125 -0.01127 1.74681 A49 1.95772 -0.00010 0.00000 -0.01275 -0.01291 1.94481 A50 1.00067 -0.00193 0.00000 -0.01796 -0.01782 0.98284 A51 1.98731 -0.00187 0.00000 -0.02389 -0.02399 1.96332 A52 1.56482 -0.00003 0.00000 -0.00900 -0.00887 1.55595 A53 1.53127 0.00020 0.00000 -0.00453 -0.00452 1.52676 A54 1.93877 -0.00163 0.00000 -0.01717 -0.01717 1.92159 A55 2.05576 0.00082 0.00000 -0.00205 -0.00231 2.05345 A56 2.16045 -0.00152 0.00000 -0.00008 -0.00033 2.16012 A57 2.05877 0.00051 0.00000 -0.00269 -0.00291 2.05586 A58 0.76198 -0.00061 0.00000 -0.01114 -0.01126 0.75072 A59 0.85940 -0.00062 0.00000 -0.00918 -0.00945 0.84996 A60 1.39572 0.00113 0.00000 0.02629 0.02656 1.42228 A61 1.95174 0.00161 0.00000 0.03886 0.03882 1.99056 A62 0.83643 -0.00087 0.00000 -0.00601 -0.00602 0.83041 A63 2.16903 0.00021 0.00000 0.00423 0.00414 2.17317 A64 1.46416 0.00132 0.00000 0.02418 0.02430 1.48846 A65 1.24640 0.00177 0.00000 0.04561 0.04599 1.29239 A66 1.41010 0.00110 0.00000 0.00907 0.00900 1.41910 A67 2.19517 0.00062 0.00000 0.02091 0.02090 2.21607 A68 2.11551 -0.00090 0.00000 -0.00706 -0.00761 2.10790 A69 2.10628 0.00081 0.00000 -0.00447 -0.00600 2.10028 A70 2.04118 -0.00070 0.00000 -0.00555 -0.00704 2.03413 D1 -3.02409 0.00254 0.00000 0.04276 0.04255 -2.98154 D2 0.25499 0.00416 0.00000 0.08450 0.08432 0.33931 D3 1.50769 0.00327 0.00000 0.06079 0.06046 1.56815 D4 -0.08643 -0.00212 0.00000 -0.04506 -0.04486 -0.13129 D5 -3.09054 -0.00050 0.00000 -0.00332 -0.00309 -3.09363 D6 -1.83784 -0.00140 0.00000 -0.02703 -0.02695 -1.86479 D7 2.12407 -0.00095 0.00000 -0.02243 -0.02245 2.10161 D8 -0.88004 0.00067 0.00000 0.01932 0.01931 -0.86073 D9 0.37266 -0.00023 0.00000 -0.00439 -0.00454 0.36811 D10 1.76079 -0.00107 0.00000 -0.01929 -0.01934 1.74145 D11 -1.24331 0.00055 0.00000 0.02245 0.02243 -1.22088 D12 0.00938 -0.00035 0.00000 -0.00126 -0.00143 0.00795 D13 2.99318 0.00046 0.00000 -0.00426 -0.00468 2.98850 D14 2.07737 -0.00003 0.00000 0.00895 0.00869 2.08606 D15 -2.00450 -0.00027 0.00000 -0.00754 -0.00772 -2.01222 D16 0.88037 0.00043 0.00000 -0.00685 -0.00700 0.87337 D17 -0.03543 -0.00005 0.00000 0.00635 0.00637 -0.02906 D18 2.16588 -0.00029 0.00000 -0.01013 -0.01004 2.15584 D19 -2.68070 0.00021 0.00000 -0.00500 -0.00522 -2.68592 D20 2.68668 -0.00027 0.00000 0.00820 0.00815 2.69483 D21 -1.39519 -0.00052 0.00000 -0.00828 -0.00826 -1.40345 D22 2.54823 0.00065 0.00000 0.00498 0.00481 2.55304 D23 1.63242 0.00017 0.00000 0.01818 0.01817 1.65060 D24 -2.44945 -0.00008 0.00000 0.00170 0.00177 -2.44768 D25 -1.02828 0.00058 0.00000 0.01942 0.01925 -1.00903 D26 -3.10512 -0.00040 0.00000 -0.00702 -0.00718 -3.11230 D27 -0.27886 -0.00324 0.00000 -0.07078 -0.07070 -0.34957 D28 1.34196 -0.00149 0.00000 -0.02590 -0.02589 1.31606 D29 1.33456 -0.00114 0.00000 -0.03051 -0.03066 1.30389 D30 0.17387 0.00122 0.00000 0.03475 0.03462 0.20849 D31 3.00013 -0.00162 0.00000 -0.02901 -0.02890 2.97123 D32 -1.66224 0.00014 0.00000 0.01588 0.01591 -1.64633 D33 -1.66963 0.00048 0.00000 0.01126 0.01114 -1.65850 D34 2.29840 0.00034 0.00000 0.00877 0.00859 2.30700 D35 -1.15853 -0.00250 0.00000 -0.05498 -0.05493 -1.21345 D36 0.46229 -0.00074 0.00000 -0.01010 -0.01012 0.45218 D37 0.45490 -0.00040 0.00000 -0.01471 -0.01489 0.44001 D38 1.95776 0.00059 0.00000 0.00694 0.00717 1.96493 D39 -1.49917 -0.00225 0.00000 -0.05682 -0.05635 -1.55552 D40 0.12166 -0.00049 0.00000 -0.01194 -0.01154 0.11011 D41 0.11426 -0.00015 0.00000 -0.01655 -0.01631 0.09795 D42 -1.09591 0.00056 0.00000 -0.01303 -0.01296 -1.10887 D43 3.10072 0.00024 0.00000 -0.00456 -0.00453 3.09619 D44 -1.12669 0.00044 0.00000 -0.01407 -0.01421 -1.14090 D45 -1.59164 0.00017 0.00000 -0.01215 -0.01197 -1.60361 D46 -2.43965 -0.00019 0.00000 0.00089 0.00099 -2.43867 D47 -1.40244 -0.00033 0.00000 -0.00724 -0.00720 -1.40964 D48 2.15448 -0.00016 0.00000 -0.01016 -0.01007 2.14441 D49 -1.99906 -0.00030 0.00000 -0.00684 -0.00704 -2.00611 D50 1.65636 -0.00007 0.00000 0.01673 0.01674 1.67311 D51 2.69357 -0.00020 0.00000 0.00860 0.00856 2.70213 D52 -0.03269 -0.00003 0.00000 0.00568 0.00568 -0.02701 D53 2.09695 -0.00018 0.00000 0.00900 0.00871 2.10567 D54 2.55960 0.00050 0.00000 0.00410 0.00396 2.56355 D55 -2.68638 0.00036 0.00000 -0.00403 -0.00423 -2.69061 D56 0.87054 0.00054 0.00000 -0.00695 -0.00710 0.86344 D57 3.00019 0.00039 0.00000 -0.00363 -0.00407 2.99611 D58 1.04133 -0.00096 0.00000 -0.01824 -0.01814 1.02318 D59 1.22397 0.00276 0.00000 0.04194 0.04153 1.26550 D60 -2.22032 0.00000 0.00000 -0.01899 -0.01910 -2.23942 D61 -0.53101 0.00065 0.00000 0.00062 0.00041 -0.53060 D62 -0.85857 0.00142 0.00000 0.00932 0.00896 -0.84961 D63 -0.98418 -0.00124 0.00000 0.01077 0.01093 -0.97325 D64 -1.12857 0.00041 0.00000 -0.01397 -0.01412 -1.14270 D65 -1.58522 -0.00001 0.00000 -0.01226 -0.01209 -1.59732 D66 3.10891 0.00006 0.00000 -0.00539 -0.00536 3.10355 D67 -1.09412 0.00041 0.00000 -0.01313 -0.01309 -1.10720 D68 -0.84941 0.00129 0.00000 0.00950 0.00916 -0.84025 D69 -0.51699 0.00029 0.00000 0.00068 0.00050 -0.51649 D70 -2.23443 0.00022 0.00000 -0.01566 -0.01578 -2.25021 D71 1.19059 0.00326 0.00000 0.04158 0.04119 1.23178 D72 0.45487 -0.00057 0.00000 -0.01067 -0.01069 0.44418 D73 0.11928 -0.00031 0.00000 -0.01307 -0.01263 0.10664 D74 -1.67921 0.00045 0.00000 0.01490 0.01493 -1.66429 D75 1.32196 -0.00118 0.00000 -0.02634 -0.02635 1.29561 D76 0.44942 -0.00024 0.00000 -0.01502 -0.01519 0.43422 D77 0.11382 0.00002 0.00000 -0.01742 -0.01713 0.09668 D78 -1.68467 0.00079 0.00000 0.01055 0.01042 -1.67425 D79 1.31650 -0.00085 0.00000 -0.03069 -0.03085 1.28565 D80 -1.14709 -0.00279 0.00000 -0.05483 -0.05479 -1.20188 D81 -1.48268 -0.00253 0.00000 -0.05722 -0.05673 -1.53942 D82 3.00201 -0.00177 0.00000 -0.02926 -0.02917 2.97284 D83 -0.28000 -0.00340 0.00000 -0.07050 -0.07045 -0.35045 D84 2.28977 0.00039 0.00000 0.00503 0.00485 2.29461 D85 1.95417 0.00065 0.00000 0.00263 0.00291 1.95708 D86 0.15568 0.00142 0.00000 0.03059 0.03047 0.18615 D87 -3.12633 -0.00022 0.00000 -0.01064 -0.01081 -3.13714 D88 0.00490 -0.00017 0.00000 -0.00048 -0.00064 0.00427 D89 0.37578 -0.00026 0.00000 -0.00404 -0.00418 0.37160 D90 -1.83131 -0.00148 0.00000 -0.03303 -0.03291 -1.86422 D91 1.53154 0.00285 0.00000 0.05987 0.05950 1.59104 D92 -1.26791 0.00096 0.00000 0.02366 0.02364 -1.24427 D93 -0.89703 0.00087 0.00000 0.02010 0.02010 -0.87694 D94 -3.10413 -0.00035 0.00000 -0.00889 -0.00863 -3.11276 D95 0.25873 0.00398 0.00000 0.08400 0.08378 0.34251 D96 1.73304 -0.00065 0.00000 -0.01760 -0.01764 1.71540 D97 2.10392 -0.00075 0.00000 -0.02116 -0.02119 2.08273 D98 -0.10318 -0.00196 0.00000 -0.05015 -0.04991 -0.15309 D99 -3.02351 0.00237 0.00000 0.04274 0.04249 -2.98101 Item Value Threshold Converged? Maximum Force 0.004942 0.000450 NO RMS Force 0.001109 0.000300 NO Maximum Displacement 0.093077 0.001800 NO RMS Displacement 0.012922 0.001200 NO Predicted change in Energy=-5.187129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420651 -2.047345 0.237618 2 1 0 -0.560152 -3.107515 0.228684 3 1 0 -0.656794 -1.522414 -0.667284 4 6 0 -0.281100 -1.370467 1.437008 5 1 0 -0.294330 -0.294740 1.409578 6 6 0 0.077677 -1.982705 2.633698 7 1 0 0.144325 -1.410045 3.538639 8 1 0 -0.046487 -3.039675 2.751317 9 6 0 2.211774 -2.270773 2.246481 10 1 0 2.358447 -1.210442 2.216981 11 1 0 2.504871 -2.767902 3.150921 12 6 0 2.061980 -2.985483 1.060972 13 1 0 2.076388 -4.059909 1.120261 14 6 0 1.692418 -2.410875 -0.141590 15 1 0 1.565576 -3.011751 -1.020809 16 1 0 1.803585 -1.358443 -0.293988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069346 0.000000 3 H 1.072458 1.823361 0.000000 4 C 1.384259 2.134304 2.142961 0.000000 5 H 2.112125 3.062169 2.439656 1.076158 0.000000 6 C 2.448204 2.730589 3.412887 1.391266 2.118038 7 H 3.409118 3.785960 4.283014 2.144622 2.443200 8 H 2.728260 2.575293 3.789643 2.137454 3.065349 9 C 3.318902 3.529195 4.156772 2.771321 3.299345 10 H 3.513071 4.008795 4.184256 2.757023 2.920212 11 H 4.191087 4.248432 5.111366 3.556958 4.121205 12 C 2.778753 2.753755 3.538245 2.870488 3.593580 13 H 3.326360 2.941650 4.135757 3.590428 4.458756 14 C 2.177386 2.386730 2.566031 2.732982 3.291096 15 H 2.541420 2.467614 2.698525 3.484952 4.092454 16 H 2.388392 2.986586 2.493933 2.709687 2.904281 6 7 8 9 10 6 C 0.000000 7 H 1.072986 0.000000 8 H 1.070718 1.819884 0.000000 9 C 2.187988 2.585512 2.438404 0.000000 10 H 2.443758 2.586302 3.068438 1.070834 0.000000 11 H 2.602945 2.750687 2.596722 1.072872 1.821912 12 C 2.723323 3.506884 2.702930 1.392364 2.138929 13 H 3.255782 4.074702 2.864929 2.118421 3.066238 14 C 3.239281 4.116107 3.433379 2.447906 2.729009 15 H 4.077769 5.037260 4.102251 3.412009 3.789017 16 H 3.455403 4.176702 3.939949 2.730009 2.575800 11 12 13 14 15 11 H 0.000000 12 C 2.147412 0.000000 13 H 2.444680 1.076157 0.000000 14 C 3.410011 1.383079 2.111638 0.000000 15 H 4.283115 2.140309 2.437979 1.072459 0.000000 16 H 3.787582 2.133060 3.061444 1.069204 1.821633 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 1.302147 -0.998481 -0.240867 2 1 0 1.044084 -1.140456 -1.268849 3 1 0 1.745650 -1.833907 0.264636 4 6 0 1.378091 0.277128 0.291327 5 1 0 1.785154 0.383209 1.281863 6 6 0 0.778353 1.392637 -0.284500 7 1 0 0.894269 2.362330 0.159976 8 1 0 0.502759 1.376801 -1.319021 9 6 0 -1.298067 0.997045 0.280549 10 1 0 -1.045265 1.100988 1.315910 11 1 0 -1.784337 1.836112 -0.178323 12 6 0 -1.378821 -0.269600 -0.291961 13 1 0 -1.787620 -0.343897 -1.284673 14 6 0 -0.782623 -1.395727 0.245898 15 1 0 -0.853794 -2.344085 -0.249802 16 1 0 -0.495385 -1.415110 1.275614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4944801 3.7831805 2.3529115 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3942909591 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) = -231.610544330 A.U. after 12 cycles Convg = 0.2290D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021120089 -0.002937419 0.011484434 2 1 -0.009589060 -0.000084270 0.000388404 3 1 -0.002855595 -0.000001699 0.000504900 4 6 -0.016220898 -0.001586474 0.004908137 5 1 0.001154411 0.000126290 -0.000044780 6 6 0.015145111 -0.001050128 -0.014664407 7 1 -0.001221176 0.000060594 0.000191469 8 1 -0.006664710 0.000430119 0.002551142 9 6 -0.024335083 0.000590551 -0.011825019 10 1 0.006959433 -0.000361377 -0.000190585 11 1 0.000772661 -0.000076623 -0.000247809 12 6 0.016768507 0.001753194 -0.002152860 13 1 -0.001020057 -0.000103561 0.000433249 14 6 -0.012411454 0.003235112 0.012922470 15 1 0.003541913 -0.000005061 -0.000888819 16 1 0.008855909 0.000010751 -0.003369926 ------------------------------------------------------------------- Cartesian Forces: Max 0.024335083 RMS 0.007882902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008435159 RMS 0.001352947 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 --- -0.02427 0.00325 0.00508 0.00726 0.00980 Eigenvalues --- 0.01021 0.01049 0.01110 0.01165 0.01198 Eigenvalues --- 0.01333 0.01448 0.01512 0.01729 0.01905 Eigenvalues --- 0.02497 0.02657 0.03349 0.04000 0.04465 Eigenvalues --- 0.04548 0.05596 0.06014 0.06766 0.07575 Eigenvalues --- 0.08031 0.11163 0.21987 0.23412 0.25387 Eigenvalues --- 0.28148 0.28705 0.30015 0.30739 0.32231 Eigenvalues --- 0.33478 0.33791 0.35369 0.39035 0.39153 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R6 R19 R21 R11 R23 1 0.32150 -0.28830 -0.22073 0.20884 -0.20808 R7 D94 R5 D98 D3 1 0.19366 0.13052 0.12690 0.12592 -0.12319 RFO step: Lambda0=6.627628470D-07 Lambda=-6.06619280D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.01293753 RMS(Int)= 0.00035906 Iteration 2 RMS(Cart)= 0.00019553 RMS(Int)= 0.00028458 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00028458 Iteration 1 RMS(Cart)= 0.00002031 RMS(Int)= 0.00002745 Iteration 2 RMS(Cart)= 0.00001191 RMS(Int)= 0.00003059 Iteration 3 RMS(Cart)= 0.00000699 RMS(Int)= 0.00003483 Iteration 4 RMS(Cart)= 0.00000410 RMS(Int)= 0.00003787 Iteration 5 RMS(Cart)= 0.00000240 RMS(Int)= 0.00003980 Iteration 6 RMS(Cart)= 0.00000141 RMS(Int)= 0.00004097 Iteration 7 RMS(Cart)= 0.00000083 RMS(Int)= 0.00004167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02077 -0.00008 0.00000 0.00269 0.00318 2.02395 R2 2.02665 0.00029 0.00000 0.00115 0.00127 2.02792 R3 2.61587 -0.00350 0.00000 0.00565 0.00587 2.62174 R4 6.27182 -0.00844 0.00000 0.00000 0.00000 6.27182 R5 5.25108 -0.00210 0.00000 0.02266 0.02275 5.27383 R6 4.11466 -0.00062 0.00000 0.00179 0.00195 4.11662 R7 4.80259 0.00116 0.00000 0.03986 0.03986 4.84245 R8 4.51341 0.00214 0.00000 0.09330 0.09322 4.60663 R9 5.20384 0.00158 0.00000 0.11512 0.11526 5.31910 R10 4.51027 0.00241 0.00000 0.09639 0.09626 4.60652 R11 4.84910 0.00045 0.00000 0.03007 0.03007 4.87917 R12 2.03364 0.00011 0.00000 0.00035 0.00035 2.03400 R13 2.62911 -0.00464 0.00000 -0.00107 -0.00093 2.62819 R14 5.21002 -0.00047 0.00000 0.09116 0.09134 5.30136 R15 5.16459 -0.00089 0.00000 0.02262 0.02273 5.18732 R16 5.12057 0.00234 0.00000 0.11285 0.11296 5.23353 R17 2.02765 0.00010 0.00000 0.00087 0.00088 2.02853 R18 2.02336 -0.00027 0.00000 0.00185 0.00205 2.02541 R19 4.13470 -0.00109 0.00000 -0.01224 -0.01217 4.12253 R20 4.61803 0.00051 0.00000 0.04506 0.04520 4.66324 R21 4.91885 -0.00049 0.00000 -0.00745 -0.00747 4.91138 R22 6.12135 -0.00590 0.00000 0.00000 0.00000 6.12135 R23 4.88591 0.00011 0.00000 -0.00332 -0.00333 4.88258 R24 4.60792 0.00038 0.00000 0.04604 0.04618 4.65410 R25 5.10780 0.00067 0.00000 0.09328 0.09345 5.20125 R26 2.02358 -0.00020 0.00000 0.00171 0.00190 2.02549 R27 2.02743 0.00049 0.00000 0.00069 0.00071 2.02814 R28 2.63119 -0.00506 0.00000 -0.00127 -0.00112 2.63006 R29 2.03364 0.00011 0.00000 0.00038 0.00038 2.03402 R30 2.61364 -0.00293 0.00000 0.00590 0.00612 2.61976 R31 2.02665 -0.00003 0.00000 0.00137 0.00151 2.02816 R32 2.02050 -0.00014 0.00000 0.00288 0.00331 2.02381 A1 2.03699 -0.00108 0.00000 -0.00899 -0.01026 2.02674 A2 2.10038 0.00125 0.00000 -0.00356 -0.00503 2.09536 A3 1.28867 0.00124 0.00000 0.04849 0.04884 1.33751 A4 1.98842 0.00126 0.00000 0.04155 0.04146 2.02988 A5 2.11056 -0.00100 0.00000 -0.00855 -0.00892 2.10164 A6 2.22936 0.00011 0.00000 0.01421 0.01417 2.24353 A7 1.51078 0.00064 0.00000 0.01869 0.01876 1.52954 A8 1.44655 0.00033 0.00000 0.01774 0.01800 1.46455 A9 1.38807 0.00147 0.00000 0.00923 0.00918 1.39725 A10 2.13626 0.00072 0.00000 0.00376 0.00365 2.13990 A11 0.82351 -0.00065 0.00000 -0.00601 -0.00605 0.81746 A12 0.83834 -0.00026 0.00000 -0.00760 -0.00788 0.83046 A13 0.75454 -0.00049 0.00000 -0.01203 -0.01218 0.74236 A14 2.05495 0.00059 0.00000 -0.00353 -0.00379 2.05117 A15 2.16047 -0.00139 0.00000 -0.00021 -0.00050 2.15997 A16 1.94983 -0.00156 0.00000 -0.01599 -0.01599 1.93384 A17 2.05440 0.00061 0.00000 -0.00302 -0.00334 2.05107 A18 1.53175 0.00004 0.00000 -0.00752 -0.00753 1.52422 A19 1.95486 -0.00016 0.00000 -0.01841 -0.01857 1.93629 A20 1.55954 -0.00009 0.00000 -0.01416 -0.01405 1.54549 A21 1.71438 -0.00116 0.00000 -0.00906 -0.00912 1.70526 A22 1.93161 -0.00112 0.00000 -0.02087 -0.02099 1.91061 A23 1.04044 -0.00143 0.00000 -0.00929 -0.00932 1.03112 A24 0.98111 -0.00152 0.00000 -0.01407 -0.01396 0.96716 A25 2.10202 -0.00089 0.00000 -0.00607 -0.00627 2.09575 A26 2.09323 0.00085 0.00000 -0.00452 -0.00554 2.08769 A27 1.72869 0.00044 0.00000 0.01578 0.01576 1.74445 A28 2.14615 0.00059 0.00000 0.01626 0.01620 2.16234 A29 2.02797 -0.00063 0.00000 -0.00807 -0.00831 2.01965 A30 1.48789 0.00033 0.00000 0.00043 0.00052 1.48841 A31 1.50624 0.00052 0.00000 0.00896 0.00902 1.51526 A32 2.02519 0.00065 0.00000 0.02573 0.02568 2.05087 A33 1.35771 0.00052 0.00000 0.02247 0.02266 1.38037 A34 0.73613 -0.00016 0.00000 -0.00343 -0.00351 0.73262 A35 1.39088 -0.00105 0.00000 -0.03277 -0.03280 1.35808 A36 1.68437 0.00118 0.00000 0.01570 0.01566 1.70003 A37 0.73914 -0.00022 0.00000 -0.00414 -0.00422 0.73492 A38 1.36296 0.00053 0.00000 0.02264 0.02284 1.38579 A39 1.52217 0.00016 0.00000 0.00704 0.00709 1.52927 A40 2.10642 0.00115 0.00000 0.01574 0.01565 2.12207 A41 2.03174 0.00071 0.00000 0.02528 0.02522 2.05696 A42 1.50311 0.00001 0.00000 -0.00216 -0.00206 1.50105 A43 2.03155 -0.00096 0.00000 -0.00725 -0.00742 2.02413 A44 2.09388 0.00116 0.00000 -0.00369 -0.00470 2.08918 A45 2.10518 -0.00093 0.00000 -0.00556 -0.00567 2.09951 A46 1.38898 -0.00125 0.00000 -0.03213 -0.03216 1.35683 A47 1.04157 -0.00151 0.00000 -0.00963 -0.00966 1.03191 A48 1.74681 -0.00168 0.00000 -0.00918 -0.00923 1.73757 A49 1.94481 -0.00003 0.00000 -0.01705 -0.01722 1.92759 A50 0.98284 -0.00153 0.00000 -0.01494 -0.01480 0.96804 A51 1.96332 -0.00154 0.00000 -0.02154 -0.02166 1.94167 A52 1.55595 -0.00005 0.00000 -0.01288 -0.01276 1.54319 A53 1.52676 0.00011 0.00000 -0.00667 -0.00668 1.52008 A54 1.92159 -0.00124 0.00000 -0.01635 -0.01634 1.90526 A55 2.05345 0.00075 0.00000 -0.00322 -0.00353 2.04992 A56 2.16012 -0.00147 0.00000 0.00020 -0.00007 2.16005 A57 2.05586 0.00051 0.00000 -0.00371 -0.00397 2.05190 A58 0.75072 -0.00043 0.00000 -0.01081 -0.01096 0.73975 A59 0.84996 -0.00046 0.00000 -0.00813 -0.00840 0.84155 A60 1.42228 0.00070 0.00000 0.02380 0.02408 1.44636 A61 1.99056 0.00112 0.00000 0.03955 0.03946 2.03002 A62 0.83041 -0.00083 0.00000 -0.00531 -0.00533 0.82508 A63 2.17317 0.00015 0.00000 0.00486 0.00476 2.17793 A64 1.48846 0.00103 0.00000 0.02319 0.02328 1.51175 A65 1.29239 0.00113 0.00000 0.04556 0.04592 1.33832 A66 1.41910 0.00102 0.00000 0.00926 0.00920 1.42831 A67 2.21607 0.00029 0.00000 0.01974 0.01973 2.23581 A68 2.10790 -0.00089 0.00000 -0.00946 -0.00995 2.09795 A69 2.10028 0.00088 0.00000 -0.00458 -0.00605 2.09423 A70 2.03413 -0.00077 0.00000 -0.00986 -0.01133 2.02280 D1 -2.98154 0.00192 0.00000 0.03901 0.03881 -2.94272 D2 0.33931 0.00313 0.00000 0.08427 0.08409 0.42341 D3 1.56815 0.00251 0.00000 0.05956 0.05925 1.62740 D4 -0.13129 -0.00158 0.00000 -0.04764 -0.04739 -0.17868 D5 -3.09363 -0.00037 0.00000 -0.00238 -0.00211 -3.09574 D6 -1.86479 -0.00099 0.00000 -0.02708 -0.02695 -1.89174 D7 2.10161 -0.00077 0.00000 -0.02705 -0.02708 2.07453 D8 -0.86073 0.00044 0.00000 0.01821 0.01820 -0.84252 D9 0.36811 -0.00018 0.00000 -0.00650 -0.00664 0.36147 D10 1.74145 -0.00092 0.00000 -0.02484 -0.02491 1.71655 D11 -1.22088 0.00030 0.00000 0.02042 0.02037 -1.20051 D12 0.00795 -0.00033 0.00000 -0.00429 -0.00447 0.00348 D13 2.98850 0.00047 0.00000 -0.00846 -0.00890 2.97960 D14 2.08606 -0.00010 0.00000 0.00746 0.00719 2.09326 D15 -2.01222 -0.00025 0.00000 -0.01034 -0.01053 -2.02274 D16 0.87337 0.00056 0.00000 -0.00834 -0.00848 0.86489 D17 -0.02906 -0.00001 0.00000 0.00759 0.00761 -0.02146 D18 2.15584 -0.00015 0.00000 -0.01021 -0.01011 2.14573 D19 -2.68592 0.00032 0.00000 -0.00714 -0.00739 -2.69331 D20 2.69483 -0.00025 0.00000 0.00878 0.00870 2.70353 D21 -1.40345 -0.00039 0.00000 -0.00902 -0.00902 -1.41247 D22 2.55304 0.00057 0.00000 0.00315 0.00300 2.55603 D23 1.65060 0.00000 0.00000 0.01908 0.01909 1.66969 D24 -2.44768 -0.00015 0.00000 0.00128 0.00137 -2.44631 D25 -1.00903 0.00025 0.00000 0.01881 0.01865 -0.99038 D26 -3.11230 -0.00034 0.00000 -0.01321 -0.01338 -3.12568 D27 -0.34957 -0.00248 0.00000 -0.07155 -0.07149 -0.42106 D28 1.31606 -0.00108 0.00000 -0.02681 -0.02678 1.28928 D29 1.30389 -0.00081 0.00000 -0.03413 -0.03428 1.26961 D30 0.20849 0.00088 0.00000 0.03209 0.03194 0.24044 D31 2.97123 -0.00127 0.00000 -0.02625 -0.02617 2.94506 D32 -1.64633 0.00013 0.00000 0.01849 0.01854 -1.62778 D33 -1.65850 0.00041 0.00000 0.01117 0.01104 -1.64745 D34 2.30700 0.00016 0.00000 0.00184 0.00164 2.30864 D35 -1.21345 -0.00198 0.00000 -0.05649 -0.05648 -1.26993 D36 0.45218 -0.00058 0.00000 -0.01175 -0.01176 0.44042 D37 0.44001 -0.00031 0.00000 -0.01908 -0.01926 0.42075 D38 1.96493 0.00038 0.00000 0.00060 0.00082 1.96576 D39 -1.55552 -0.00176 0.00000 -0.05773 -0.05729 -1.61281 D40 0.11011 -0.00036 0.00000 -0.01299 -0.01258 0.09754 D41 0.09795 -0.00009 0.00000 -0.02031 -0.02008 0.07787 D42 -1.10887 0.00071 0.00000 -0.00797 -0.00789 -1.11675 D43 3.09619 0.00033 0.00000 0.00197 0.00202 3.09822 D44 -1.14090 0.00059 0.00000 -0.01198 -0.01211 -1.15301 D45 -1.60361 0.00026 0.00000 -0.00938 -0.00919 -1.61280 D46 -2.43867 -0.00025 0.00000 0.00072 0.00084 -2.43783 D47 -1.40964 -0.00022 0.00000 -0.00790 -0.00789 -1.41753 D48 2.14441 -0.00002 0.00000 -0.01036 -0.01027 2.13414 D49 -2.00611 -0.00028 0.00000 -0.00939 -0.00959 -2.01570 D50 1.67311 -0.00021 0.00000 0.01790 0.01793 1.69103 D51 2.70213 -0.00018 0.00000 0.00928 0.00920 2.71133 D52 -0.02701 0.00002 0.00000 0.00682 0.00682 -0.02019 D53 2.10567 -0.00024 0.00000 0.00780 0.00750 2.11316 D54 2.56355 0.00043 0.00000 0.00258 0.00245 2.56600 D55 -2.69061 0.00046 0.00000 -0.00604 -0.00628 -2.69688 D56 0.86344 0.00065 0.00000 -0.00850 -0.00866 0.85478 D57 2.99611 0.00040 0.00000 -0.00753 -0.00798 2.98813 D58 1.02318 -0.00066 0.00000 -0.01771 -0.01763 1.00556 D59 1.26550 0.00218 0.00000 0.03947 0.03910 1.30459 D60 -2.23942 0.00005 0.00000 -0.01609 -0.01617 -2.25559 D61 -0.53060 0.00047 0.00000 -0.00556 -0.00584 -0.53644 D62 -0.84961 0.00113 0.00000 0.00889 0.00859 -0.84102 D63 -0.97325 -0.00117 0.00000 0.01407 0.01421 -0.95904 D64 -1.14270 0.00056 0.00000 -0.01194 -0.01208 -1.15477 D65 -1.59732 0.00009 0.00000 -0.00943 -0.00925 -1.60656 D66 3.10355 0.00015 0.00000 0.00084 0.00089 3.10444 D67 -1.10720 0.00056 0.00000 -0.00823 -0.00818 -1.11538 D68 -0.84025 0.00099 0.00000 0.00906 0.00877 -0.83147 D69 -0.51649 0.00011 0.00000 -0.00554 -0.00579 -0.52228 D70 -2.25021 0.00024 0.00000 -0.01336 -0.01346 -2.26367 D71 1.23178 0.00271 0.00000 0.03925 0.03890 1.27068 D72 0.44418 -0.00039 0.00000 -0.01227 -0.01228 0.43190 D73 0.10664 -0.00015 0.00000 -0.01392 -0.01347 0.09318 D74 -1.66429 0.00046 0.00000 0.01717 0.01722 -1.64707 D75 1.29561 -0.00078 0.00000 -0.02731 -0.02729 1.26832 D76 0.43422 -0.00013 0.00000 -0.01929 -0.01948 0.41475 D77 0.09668 0.00010 0.00000 -0.02094 -0.02066 0.07602 D78 -1.67425 0.00072 0.00000 0.01015 0.01003 -1.66422 D79 1.28565 -0.00052 0.00000 -0.03433 -0.03448 1.25117 D80 -1.20188 -0.00228 0.00000 -0.05646 -0.05648 -1.25835 D81 -1.53942 -0.00204 0.00000 -0.05812 -0.05766 -1.59708 D82 2.97284 -0.00143 0.00000 -0.02703 -0.02697 2.94586 D83 -0.35045 -0.00267 0.00000 -0.07150 -0.07148 -0.42193 D84 2.29461 0.00027 0.00000 -0.00130 -0.00150 2.29311 D85 1.95708 0.00051 0.00000 -0.00295 -0.00268 1.95439 D86 0.18615 0.00113 0.00000 0.02814 0.02800 0.21415 D87 -3.13714 -0.00011 0.00000 -0.01634 -0.01651 3.12954 D88 0.00427 -0.00015 0.00000 -0.00335 -0.00353 0.00074 D89 0.37160 -0.00022 0.00000 -0.00610 -0.00623 0.36536 D90 -1.86422 -0.00098 0.00000 -0.03302 -0.03284 -1.89707 D91 1.59104 0.00209 0.00000 0.05796 0.05760 1.64863 D92 -1.24427 0.00071 0.00000 0.02184 0.02181 -1.22246 D93 -0.87694 0.00063 0.00000 0.01910 0.01910 -0.85784 D94 -3.11276 -0.00013 0.00000 -0.00782 -0.00751 -3.12027 D95 0.34251 0.00294 0.00000 0.08315 0.08293 0.42543 D96 1.71540 -0.00051 0.00000 -0.02265 -0.02270 1.69269 D97 2.08273 -0.00059 0.00000 -0.02539 -0.02541 2.05732 D98 -0.15309 -0.00134 0.00000 -0.05231 -0.05202 -0.20511 D99 -2.98101 0.00173 0.00000 0.03867 0.03842 -2.94260 Item Value Threshold Converged? Maximum Force 0.003320 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.090755 0.001800 NO RMS Displacement 0.012967 0.001200 NO Predicted change in Energy=-3.232611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423154 -2.056175 0.237675 2 1 0 -0.608177 -3.111092 0.233502 3 1 0 -0.680283 -1.527802 -0.660276 4 6 0 -0.299485 -1.377179 1.441190 5 1 0 -0.302395 -0.301353 1.407899 6 6 0 0.081312 -1.982109 2.634216 7 1 0 0.144058 -1.402226 3.535381 8 1 0 -0.074374 -3.034074 2.767966 9 6 0 2.208860 -2.271136 2.248000 10 1 0 2.390205 -1.215072 2.221780 11 1 0 2.502004 -2.776182 3.148473 12 6 0 2.080352 -2.978552 1.056332 13 1 0 2.084461 -4.053333 1.114391 14 6 0 1.693481 -2.402395 -0.143770 15 1 0 1.593869 -3.006386 -1.025334 16 1 0 1.846791 -1.355418 -0.308941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071028 0.000000 3 H 1.073131 1.819574 0.000000 4 C 1.387363 2.135476 2.140994 0.000000 5 H 2.112678 3.060612 2.433994 1.076346 0.000000 6 C 2.450180 2.741063 3.411760 1.390776 2.115663 7 H 3.409434 3.793215 4.277715 2.140792 2.436683 8 H 2.735015 2.591213 3.793261 2.134552 3.060971 9 C 3.318902 3.563626 4.166265 2.782426 3.300336 10 H 3.543885 4.066748 4.222789 2.805358 2.957597 11 H 4.188998 4.275798 5.117809 3.566562 4.125413 12 C 2.790792 2.814748 3.559849 2.894155 3.601177 13 H 3.323462 2.985646 4.143858 3.598860 4.456521 14 C 2.178420 2.437667 2.581946 2.745010 3.287184 15 H 2.562514 2.538630 2.737014 3.510391 4.102883 16 H 2.437724 3.066514 2.557197 2.769464 2.945775 6 7 8 9 10 6 C 0.000000 7 H 1.073451 0.000000 8 H 1.071802 1.816471 0.000000 9 C 2.181549 2.583749 2.462843 0.000000 10 H 2.467678 2.608783 3.111469 1.071842 0.000000 11 H 2.598992 2.756331 2.617063 1.073246 1.818879 12 C 2.734735 3.518482 2.752384 1.391770 2.136384 13 H 3.257674 4.081019 2.904095 2.115838 3.061946 14 C 3.239281 4.115483 3.464469 2.450186 2.736968 15 H 4.090145 5.047316 4.144024 3.410795 3.792982 16 H 3.488815 4.204794 3.997014 2.739996 2.592208 11 12 13 14 15 11 H 0.000000 12 C 2.143781 0.000000 13 H 2.437815 1.076356 0.000000 14 C 3.410615 1.386316 2.112210 0.000000 15 H 4.277659 2.137937 2.432119 1.073258 0.000000 16 H 3.794942 2.133795 3.059592 1.070955 1.817384 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 1.282888 -1.025208 -0.240021 2 1 0 1.075765 -1.156037 -1.282654 3 1 0 1.725418 -1.863712 0.262659 4 6 0 1.395280 0.251482 0.291212 5 1 0 1.785763 0.341955 1.290140 6 6 0 0.805734 1.377839 -0.272714 7 1 0 0.943469 2.341124 0.180507 8 1 0 0.570394 1.385166 -1.318334 9 6 0 -1.277638 1.024085 0.269115 10 1 0 -1.066250 1.124759 1.315071 11 1 0 -1.745402 1.868839 -0.199333 12 6 0 -1.395912 -0.244250 -0.291562 13 1 0 -1.787480 -0.309974 -1.292011 14 6 0 -0.810960 -1.381120 0.244377 15 1 0 -0.923257 -2.328803 -0.246712 16 1 0 -0.574765 -1.420288 1.288227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4888123 3.7508338 2.3377831 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8692069306 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) = -231.613766541 A.U. after 12 cycles Convg = 0.3778D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018025453 -0.002428901 0.011702781 2 1 -0.005036014 0.000130303 0.000001220 3 1 -0.001389032 -0.000014045 0.000313567 4 6 -0.008875884 -0.000905723 0.002358617 5 1 0.000775328 0.000098207 -0.000071438 6 6 0.010754728 -0.001560278 -0.012859953 7 1 -0.000490842 0.000102489 0.000071252 8 1 -0.003531701 0.000342024 0.001794417 9 6 -0.019953790 0.001153510 -0.011943187 10 1 0.003874184 -0.000290026 0.000339796 11 1 0.000268794 -0.000105937 -0.000100291 12 6 0.009085577 0.000959404 -0.001404610 13 1 -0.000694446 -0.000087742 0.000244350 14 6 -0.009099606 0.002695238 0.011839381 15 1 0.001756700 0.000027292 -0.000383753 16 1 0.004530551 -0.000115815 -0.001902148 ------------------------------------------------------------------- Cartesian Forces: Max 0.019953790 RMS 0.006092257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008041874 RMS 0.001143068 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 --- -0.02418 0.00325 0.00508 0.00732 0.00977 Eigenvalues --- 0.01006 0.01047 0.01120 0.01162 0.01190 Eigenvalues --- 0.01331 0.01441 0.01532 0.01727 0.01901 Eigenvalues --- 0.02481 0.02655 0.03331 0.03984 0.04437 Eigenvalues --- 0.04531 0.05571 0.05992 0.06695 0.07486 Eigenvalues --- 0.07921 0.11072 0.21902 0.23331 0.25307 Eigenvalues --- 0.28022 0.28595 0.29912 0.30712 0.32156 Eigenvalues --- 0.33393 0.33719 0.35233 0.39035 0.39146 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R6 R19 R21 R11 R23 1 0.32284 -0.28915 -0.22084 0.21001 -0.20806 R7 R5 D94 R15 D98 1 0.19502 0.12890 0.12875 0.12371 0.12305 RFO step: Lambda0=2.159839288D-07 Lambda=-2.27320060D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.01366971 RMS(Int)= 0.00034565 Iteration 2 RMS(Cart)= 0.00018443 RMS(Int)= 0.00026774 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00026774 Iteration 1 RMS(Cart)= 0.00002007 RMS(Int)= 0.00002704 Iteration 2 RMS(Cart)= 0.00001178 RMS(Int)= 0.00003014 Iteration 3 RMS(Cart)= 0.00000692 RMS(Int)= 0.00003431 Iteration 4 RMS(Cart)= 0.00000406 RMS(Int)= 0.00003731 Iteration 5 RMS(Cart)= 0.00000238 RMS(Int)= 0.00003922 Iteration 6 RMS(Cart)= 0.00000140 RMS(Int)= 0.00004038 Iteration 7 RMS(Cart)= 0.00000082 RMS(Int)= 0.00004107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02395 0.00011 0.00000 0.00324 0.00375 2.02770 R2 2.02792 0.00030 0.00000 0.00135 0.00146 2.02938 R3 2.62174 -0.00357 0.00000 0.00575 0.00599 2.62772 R4 6.27182 -0.00804 0.00000 0.00000 0.00000 6.27182 R5 5.27383 -0.00247 0.00000 0.01731 0.01741 5.29125 R6 4.11662 -0.00072 0.00000 -0.00158 -0.00137 4.11524 R7 4.84245 0.00051 0.00000 0.02970 0.02976 4.87221 R8 4.60663 0.00093 0.00000 0.08926 0.08914 4.69577 R9 5.31910 0.00010 0.00000 0.11022 0.11032 5.42942 R10 4.60652 0.00118 0.00000 0.09408 0.09389 4.70041 R11 4.87917 -0.00006 0.00000 0.02037 0.02042 4.89959 R12 2.03400 0.00010 0.00000 0.00054 0.00054 2.03454 R13 2.62819 -0.00406 0.00000 -0.00112 -0.00083 2.62735 R14 5.30136 -0.00121 0.00000 0.10347 0.10348 5.40483 R15 5.18732 -0.00128 0.00000 0.01680 0.01692 5.20424 R16 5.23353 0.00084 0.00000 0.10512 0.10521 5.33874 R17 2.02853 0.00013 0.00000 0.00104 0.00111 2.02964 R18 2.02541 -0.00014 0.00000 0.00219 0.00242 2.02784 R19 4.12253 -0.00108 0.00000 -0.01089 -0.01082 4.11171 R20 4.66324 0.00007 0.00000 0.04576 0.04592 4.70916 R21 4.91138 -0.00063 0.00000 -0.01322 -0.01323 4.89815 R22 6.12135 -0.00551 0.00000 0.00000 0.00000 6.12135 R23 4.88258 -0.00009 0.00000 -0.01011 -0.01011 4.87246 R24 4.65410 -0.00008 0.00000 0.04637 0.04654 4.70064 R25 5.20125 -0.00010 0.00000 0.10578 0.10579 5.30704 R26 2.02549 -0.00005 0.00000 0.00203 0.00226 2.02775 R27 2.02814 0.00052 0.00000 0.00087 0.00094 2.02908 R28 2.63006 -0.00447 0.00000 -0.00133 -0.00105 2.62902 R29 2.03402 0.00010 0.00000 0.00055 0.00055 2.03457 R30 2.61976 -0.00298 0.00000 0.00606 0.00630 2.62606 R31 2.02816 -0.00001 0.00000 0.00161 0.00173 2.02989 R32 2.02381 0.00002 0.00000 0.00350 0.00392 2.02773 A1 2.02674 -0.00099 0.00000 -0.01219 -0.01330 2.01344 A2 2.09536 0.00123 0.00000 -0.00254 -0.00386 2.09150 A3 1.33751 0.00061 0.00000 0.04870 0.04899 1.38650 A4 2.02988 0.00076 0.00000 0.04234 0.04221 2.07209 A5 2.10164 -0.00094 0.00000 -0.01092 -0.01120 2.09044 A6 2.24353 -0.00010 0.00000 0.01114 0.01109 2.25462 A7 1.52954 0.00038 0.00000 0.01505 0.01509 1.54463 A8 1.46455 0.00003 0.00000 0.01398 0.01420 1.47874 A9 1.39725 0.00134 0.00000 0.00953 0.00948 1.40672 A10 2.13990 0.00068 0.00000 0.00356 0.00344 2.14334 A11 0.81746 -0.00056 0.00000 -0.00516 -0.00519 0.81227 A12 0.83046 -0.00013 0.00000 -0.00642 -0.00667 0.82379 A13 0.74236 -0.00028 0.00000 -0.01125 -0.01142 0.73094 A14 2.05117 0.00057 0.00000 -0.00508 -0.00540 2.04576 A15 2.15997 -0.00129 0.00000 0.00042 0.00010 2.16006 A16 1.93384 -0.00123 0.00000 -0.01376 -0.01377 1.92007 A17 2.05107 0.00056 0.00000 -0.00478 -0.00521 2.04586 A18 1.52422 0.00001 0.00000 -0.00986 -0.00990 1.51432 A19 1.93629 -0.00007 0.00000 -0.02582 -0.02600 1.91028 A20 1.54549 -0.00009 0.00000 -0.02151 -0.02144 1.52405 A21 1.70526 -0.00098 0.00000 -0.00661 -0.00672 1.69854 A22 1.91061 -0.00079 0.00000 -0.01854 -0.01868 1.89193 A23 1.03112 -0.00118 0.00000 -0.00748 -0.00748 1.02364 A24 0.96716 -0.00119 0.00000 -0.00994 -0.00981 0.95735 A25 2.09575 -0.00084 0.00000 -0.00786 -0.00790 2.08785 A26 2.08769 0.00078 0.00000 -0.00154 -0.00248 2.08522 A27 1.74445 0.00023 0.00000 0.01611 0.01601 1.76047 A28 2.16234 0.00040 0.00000 0.01719 0.01696 2.17931 A29 2.01965 -0.00044 0.00000 -0.01006 -0.01026 2.00939 A30 1.48841 0.00017 0.00000 -0.00917 -0.00898 1.47943 A31 1.51526 0.00043 0.00000 0.00852 0.00863 1.52389 A32 2.05087 0.00045 0.00000 0.02415 0.02388 2.07475 A33 1.38037 0.00026 0.00000 0.01676 0.01701 1.39738 A34 0.73262 -0.00004 0.00000 -0.00350 -0.00358 0.72904 A35 1.35808 -0.00077 0.00000 -0.03745 -0.03743 1.32065 A36 1.70003 0.00098 0.00000 0.01619 0.01608 1.71612 A37 0.73492 -0.00010 0.00000 -0.00402 -0.00411 0.73081 A38 1.38579 0.00027 0.00000 0.01691 0.01715 1.40294 A39 1.52927 0.00010 0.00000 0.00709 0.00718 1.53645 A40 2.12207 0.00098 0.00000 0.01696 0.01672 2.13879 A41 2.05696 0.00051 0.00000 0.02393 0.02365 2.08061 A42 1.50105 -0.00011 0.00000 -0.01109 -0.01090 1.49014 A43 2.02413 -0.00077 0.00000 -0.00942 -0.00958 2.01455 A44 2.08918 0.00105 0.00000 -0.00054 -0.00148 2.08770 A45 2.09951 -0.00089 0.00000 -0.00748 -0.00746 2.09204 A46 1.35683 -0.00097 0.00000 -0.03693 -0.03690 1.31993 A47 1.03191 -0.00125 0.00000 -0.00779 -0.00780 1.02411 A48 1.73757 -0.00151 0.00000 -0.00689 -0.00699 1.73058 A49 1.92759 0.00005 0.00000 -0.02378 -0.02397 1.90362 A50 0.96804 -0.00118 0.00000 -0.01073 -0.01058 0.95746 A51 1.94167 -0.00121 0.00000 -0.01945 -0.01957 1.92209 A52 1.54319 -0.00004 0.00000 -0.01934 -0.01926 1.52393 A53 1.52008 0.00007 0.00000 -0.00843 -0.00846 1.51161 A54 1.90526 -0.00091 0.00000 -0.01426 -0.01426 1.89100 A55 2.04992 0.00069 0.00000 -0.00485 -0.00526 2.04466 A56 2.16005 -0.00137 0.00000 0.00070 0.00040 2.16044 A57 2.05190 0.00051 0.00000 -0.00513 -0.00545 2.04645 A58 0.73975 -0.00024 0.00000 -0.01029 -0.01047 0.72929 A59 0.84155 -0.00032 0.00000 -0.00694 -0.00720 0.83436 A60 1.44636 0.00032 0.00000 0.01998 0.02022 1.46658 A61 2.03002 0.00064 0.00000 0.03904 0.03891 2.06893 A62 0.82508 -0.00075 0.00000 -0.00451 -0.00452 0.82056 A63 2.17793 0.00010 0.00000 0.00485 0.00474 2.18267 A64 1.51175 0.00071 0.00000 0.01941 0.01947 1.53121 A65 1.33832 0.00053 0.00000 0.04484 0.04513 1.38344 A66 1.42831 0.00089 0.00000 0.00972 0.00966 1.43796 A67 2.23581 0.00000 0.00000 0.01659 0.01658 2.25238 A68 2.09795 -0.00081 0.00000 -0.01155 -0.01191 2.08604 A69 2.09423 0.00089 0.00000 -0.00383 -0.00511 2.08912 A70 2.02280 -0.00068 0.00000 -0.01323 -0.01450 2.00830 D1 -2.94272 0.00131 0.00000 0.03103 0.03087 -2.91185 D2 0.42341 0.00210 0.00000 0.08147 0.08133 0.50474 D3 1.62740 0.00176 0.00000 0.05336 0.05311 1.68051 D4 -0.17868 -0.00103 0.00000 -0.04981 -0.04955 -0.22823 D5 -3.09574 -0.00025 0.00000 0.00063 0.00091 -3.09482 D6 -1.89174 -0.00059 0.00000 -0.02748 -0.02731 -1.91905 D7 2.07453 -0.00057 0.00000 -0.03349 -0.03351 2.04102 D8 -0.84252 0.00021 0.00000 0.01696 0.01695 -0.82558 D9 0.36147 -0.00013 0.00000 -0.01116 -0.01127 0.35020 D10 1.71655 -0.00074 0.00000 -0.03453 -0.03461 1.68193 D11 -1.20051 0.00004 0.00000 0.01591 0.01584 -1.18467 D12 0.00348 -0.00029 0.00000 -0.01220 -0.01238 -0.00889 D13 2.97960 0.00047 0.00000 -0.01387 -0.01429 2.96531 D14 2.09326 -0.00017 0.00000 0.00864 0.00837 2.10162 D15 -2.02274 -0.00019 0.00000 -0.01174 -0.01191 -2.03466 D16 0.86489 0.00063 0.00000 -0.01053 -0.01067 0.85421 D17 -0.02146 0.00000 0.00000 0.01199 0.01198 -0.00947 D18 2.14573 -0.00003 0.00000 -0.00839 -0.00829 2.13743 D19 -2.69331 0.00040 0.00000 -0.01289 -0.01317 -2.70648 D20 2.70353 -0.00024 0.00000 0.00962 0.00949 2.71302 D21 -1.41247 -0.00026 0.00000 -0.01076 -0.01079 -1.42326 D22 2.55603 0.00045 0.00000 -0.00258 -0.00272 2.55331 D23 1.66969 -0.00019 0.00000 0.01994 0.01994 1.68963 D24 -2.44631 -0.00021 0.00000 -0.00044 -0.00034 -2.44665 D25 -0.99038 -0.00001 0.00000 0.01945 0.01930 -0.97108 D26 -3.12568 -0.00028 0.00000 -0.02179 -0.02196 3.13554 D27 -0.42106 -0.00169 0.00000 -0.07454 -0.07455 -0.49561 D28 1.28928 -0.00071 0.00000 -0.02903 -0.02895 1.26033 D29 1.26961 -0.00049 0.00000 -0.04147 -0.04164 1.22798 D30 0.24044 0.00051 0.00000 0.02869 0.02852 0.26896 D31 2.94506 -0.00090 0.00000 -0.02406 -0.02406 2.92099 D32 -1.62778 0.00007 0.00000 0.02145 0.02153 -1.60625 D33 -1.64745 0.00029 0.00000 0.00901 0.00885 -1.63861 D34 2.30864 0.00001 0.00000 -0.00902 -0.00926 2.29938 D35 -1.26993 -0.00140 0.00000 -0.06177 -0.06184 -1.33177 D36 0.44042 -0.00043 0.00000 -0.01626 -0.01625 0.42417 D37 0.42075 -0.00020 0.00000 -0.02870 -0.02893 0.39181 D38 1.96576 0.00019 0.00000 -0.01023 -0.01002 1.95573 D39 -1.61281 -0.00122 0.00000 -0.06298 -0.06261 -1.67542 D40 0.09754 -0.00025 0.00000 -0.01747 -0.01701 0.08052 D41 0.07787 -0.00003 0.00000 -0.02991 -0.02970 0.04817 D42 -1.11675 0.00082 0.00000 0.00139 0.00146 -1.11529 D43 3.09822 0.00040 0.00000 0.01300 0.01311 3.11133 D44 -1.15301 0.00071 0.00000 -0.00898 -0.00910 -1.16211 D45 -1.61280 0.00034 0.00000 -0.00587 -0.00569 -1.61850 D46 -2.43783 -0.00029 0.00000 -0.00058 -0.00045 -2.43828 D47 -1.41753 -0.00010 0.00000 -0.00956 -0.00958 -1.42711 D48 2.13414 0.00010 0.00000 -0.00876 -0.00867 2.12547 D49 -2.01570 -0.00022 0.00000 -0.01038 -0.01056 -2.02625 D50 1.69103 -0.00037 0.00000 0.01924 0.01925 1.71028 D51 2.71133 -0.00018 0.00000 0.01026 0.01012 2.72146 D52 -0.02019 0.00003 0.00000 0.01106 0.01103 -0.00916 D53 2.11316 -0.00030 0.00000 0.00944 0.00914 2.12231 D54 2.56600 0.00033 0.00000 -0.00252 -0.00264 2.56336 D55 -2.69688 0.00052 0.00000 -0.01150 -0.01177 -2.70865 D56 0.85478 0.00072 0.00000 -0.01070 -0.01086 0.84392 D57 2.98813 0.00040 0.00000 -0.01232 -0.01275 2.97539 D58 1.00556 -0.00042 0.00000 -0.01842 -0.01835 0.98721 D59 1.30459 0.00162 0.00000 0.03755 0.03729 1.34188 D60 -2.25559 0.00015 0.00000 -0.01257 -0.01257 -2.26816 D61 -0.53644 0.00036 0.00000 -0.01651 -0.01685 -0.55329 D62 -0.84102 0.00090 0.00000 0.00858 0.00849 -0.83253 D63 -0.95904 -0.00112 0.00000 0.02122 0.02133 -0.93771 D64 -1.15477 0.00068 0.00000 -0.00897 -0.00910 -1.16387 D65 -1.60656 0.00019 0.00000 -0.00573 -0.00554 -1.61210 D66 3.10444 0.00022 0.00000 0.01142 0.01153 3.11597 D67 -1.11538 0.00067 0.00000 0.00101 0.00105 -1.11432 D68 -0.83147 0.00076 0.00000 0.00868 0.00859 -0.82288 D69 -0.52228 -0.00001 0.00000 -0.01655 -0.01688 -0.53916 D70 -2.26367 0.00031 0.00000 -0.01059 -0.01060 -2.27428 D71 1.27068 0.00217 0.00000 0.03757 0.03734 1.30802 D72 0.43190 -0.00023 0.00000 -0.01669 -0.01668 0.41521 D73 0.09318 -0.00003 0.00000 -0.01808 -0.01757 0.07560 D74 -1.64707 0.00041 0.00000 0.01953 0.01961 -1.62746 D75 1.26832 -0.00041 0.00000 -0.02973 -0.02967 1.23865 D76 0.41475 -0.00002 0.00000 -0.02880 -0.02902 0.38573 D77 0.07602 0.00018 0.00000 -0.03018 -0.02991 0.04611 D78 -1.66422 0.00061 0.00000 0.00743 0.00727 -1.65695 D79 1.25117 -0.00020 0.00000 -0.04184 -0.04201 1.20916 D80 -1.25835 -0.00172 0.00000 -0.06181 -0.06191 -1.32027 D81 -1.59708 -0.00151 0.00000 -0.06319 -0.06280 -1.65988 D82 2.94586 -0.00108 0.00000 -0.02559 -0.02562 2.92025 D83 -0.42193 -0.00189 0.00000 -0.07485 -0.07490 -0.49683 D84 2.29311 0.00017 0.00000 -0.01120 -0.01144 2.28167 D85 1.95439 0.00037 0.00000 -0.01259 -0.01233 1.94206 D86 0.21415 0.00081 0.00000 0.02502 0.02486 0.23900 D87 3.12954 -0.00001 0.00000 -0.02424 -0.02443 3.10511 D88 0.00074 -0.00012 0.00000 -0.01117 -0.01133 -0.01059 D89 0.36536 -0.00018 0.00000 -0.01077 -0.01087 0.35450 D90 -1.89707 -0.00050 0.00000 -0.03336 -0.03315 -1.93021 D91 1.64863 0.00133 0.00000 0.05059 0.05029 1.69892 D92 -1.22246 0.00045 0.00000 0.01776 0.01771 -1.20475 D93 -0.85784 0.00040 0.00000 0.01816 0.01817 -0.83967 D94 -3.12027 0.00007 0.00000 -0.00443 -0.00411 -3.12438 D95 0.42543 0.00190 0.00000 0.07952 0.07932 0.50476 D96 1.69269 -0.00034 0.00000 -0.03152 -0.03160 1.66109 D97 2.05732 -0.00040 0.00000 -0.03112 -0.03114 2.02618 D98 -0.20511 -0.00073 0.00000 -0.05372 -0.05342 -0.25853 D99 -2.94260 0.00111 0.00000 0.03024 0.03002 -2.91258 Item Value Threshold Converged? Maximum Force 0.001790 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.084018 0.001800 NO RMS Displacement 0.013691 0.001200 NO Predicted change in Energy=-1.322782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425481 -2.070131 0.237638 2 1 0 -0.652638 -3.118822 0.236489 3 1 0 -0.701944 -1.538617 -0.653613 4 6 0 -0.318460 -1.386818 1.443957 5 1 0 -0.307171 -0.311096 1.401158 6 6 0 0.084729 -1.980134 2.634943 7 1 0 0.149507 -1.387239 3.528159 8 1 0 -0.101723 -3.024861 2.793973 9 6 0 2.206086 -2.272926 2.249811 10 1 0 2.424954 -1.222539 2.235758 11 1 0 2.492961 -2.791661 3.145102 12 6 0 2.098829 -2.968981 1.050024 13 1 0 2.088446 -4.044172 1.105026 14 6 0 1.694245 -2.389064 -0.146275 15 1 0 1.620191 -2.995279 -1.029942 16 1 0 1.884999 -1.348144 -0.323721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073011 0.000000 3 H 1.073903 1.814321 0.000000 4 C 1.390531 2.137636 2.137734 0.000000 5 H 2.112340 3.059268 2.425848 1.076632 0.000000 6 C 2.452648 2.755521 3.410043 1.390335 2.112226 7 H 3.409469 3.804852 4.270258 2.136092 2.427091 8 H 2.747941 2.617835 3.801978 2.133706 3.057231 9 C 3.318902 3.597403 4.174413 2.794266 3.299311 10 H 3.582719 4.130924 4.269176 2.860115 2.998632 11 H 4.182255 4.296726 5.119353 3.573733 4.127382 12 C 2.800007 2.873127 3.576681 2.915769 3.602288 13 H 3.311953 3.020624 4.142088 3.601333 4.445507 14 C 2.177693 2.487350 2.592754 2.753964 3.273861 15 H 2.578261 2.604776 2.766911 3.530678 4.102415 16 H 2.484896 3.144636 2.614840 2.825140 2.975951 6 7 8 9 10 6 C 0.000000 7 H 1.074037 0.000000 8 H 1.073084 1.812168 0.000000 9 C 2.175824 2.578397 2.487469 0.000000 10 H 2.491978 2.622039 3.153422 1.073040 0.000000 11 H 2.591992 2.758788 2.628699 1.073745 1.814848 12 C 2.747068 3.527451 2.808364 1.391217 2.135973 13 H 3.258187 4.085383 2.947606 2.112270 3.058334 14 C 3.239281 4.109907 3.503541 2.452896 2.751145 15 H 4.101164 5.052226 4.193828 3.409083 3.801980 16 H 3.520522 4.224978 4.059367 2.753432 2.618828 11 12 13 14 15 11 H 0.000000 12 C 2.139189 0.000000 13 H 2.427823 1.076647 0.000000 14 C 3.410747 1.389649 2.111997 0.000000 15 H 4.270150 2.134490 2.424361 1.074173 0.000000 16 H 3.806059 2.135418 3.057986 1.073028 1.811609 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 1.269017 -1.042692 -0.242214 2 1 0 1.112991 -1.166800 -1.296541 3 1 0 1.714359 -1.881704 0.258782 4 6 0 1.409508 0.233940 0.290751 5 1 0 1.777108 0.308456 1.299936 6 6 0 0.823914 1.369177 -0.258201 7 1 0 0.972046 2.323281 0.212222 8 1 0 0.631235 1.406270 -1.313193 9 6 0 -1.265104 1.042079 0.254853 10 1 0 -1.100727 1.150932 1.309626 11 1 0 -1.715699 1.886916 -0.231092 12 6 0 -1.409849 -0.229454 -0.290799 13 1 0 -1.778107 -0.291755 -1.300588 14 6 0 -0.827662 -1.371479 0.245821 15 1 0 -0.971789 -2.317923 -0.241332 16 1 0 -0.640357 -1.427099 1.300911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4810461 3.7234024 2.3238696 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3814275878 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) = -231.615080424 A.U. after 12 cycles Convg = 0.4197D-08 -V/T = 2.0025 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 0.014639377 -0.001508104 0.011394687 2 1 -0.000657920 0.000226567 -0.000109937 3 1 -0.000052487 -0.000000125 0.000071402 4 6 -0.001453051 -0.000247985 0.000198341 5 1 0.000144345 0.000064059 -0.000068906 6 6 0.006400728 -0.001698099 -0.010603157 7 1 0.000015281 0.000113333 -0.000033226 8 1 -0.000489054 0.000181341 0.000661553 9 6 -0.015347875 0.001378379 -0.011570355 10 1 0.000689744 -0.000174748 0.000462928 11 1 -0.000051960 -0.000113284 -0.000017433 12 6 0.001460255 0.000215081 -0.000340857 13 1 -0.000143612 -0.000067130 -0.000015386 14 6 -0.005776807 0.001773076 0.010240166 15 1 0.000112377 0.000000757 0.000021461 16 1 0.000510658 -0.000143118 -0.000291281 ------------------------------------------------------------------- Cartesian Forces: Max 0.015347875 RMS 0.004615004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007524492 RMS 0.000996557 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 --- -0.02405 0.00319 0.00507 0.00742 0.00971 Eigenvalues --- 0.00987 0.01045 0.01113 0.01159 0.01185 Eigenvalues --- 0.01328 0.01432 0.01563 0.01726 0.01896 Eigenvalues --- 0.02462 0.02651 0.03306 0.03962 0.04409 Eigenvalues --- 0.04508 0.05535 0.05960 0.06610 0.07401 Eigenvalues --- 0.07809 0.10971 0.21792 0.23221 0.25209 Eigenvalues --- 0.27858 0.28465 0.29777 0.30684 0.32073 Eigenvalues --- 0.33304 0.33621 0.35072 0.39034 0.39139 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R6 R19 R21 R11 R23 1 0.32391 -0.29016 -0.22128 0.21103 -0.20835 R7 R5 D94 R15 R20 1 0.19637 0.13096 0.12671 0.12562 -0.11954 RFO step: Lambda0=1.211761505D-06 Lambda=-9.77271404D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00520700 RMS(Int)= 0.00004247 Iteration 2 RMS(Cart)= 0.00002255 RMS(Int)= 0.00002679 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002679 Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02770 0.00022 0.00000 0.00026 0.00028 2.02798 R2 2.02938 0.00028 0.00000 0.00026 0.00026 2.02965 R3 2.62772 -0.00353 0.00000 0.00087 0.00090 2.62862 R4 6.27182 -0.00752 0.00000 0.00000 0.00000 6.27182 R5 5.29125 -0.00271 0.00000 -0.00073 -0.00074 5.29051 R6 4.11524 -0.00074 0.00000 -0.00222 -0.00220 4.11304 R7 4.87221 -0.00004 0.00000 -0.00049 -0.00048 4.87173 R8 4.69577 -0.00019 0.00000 0.01577 0.01577 4.71154 R9 5.42942 -0.00133 0.00000 0.01525 0.01525 5.44467 R10 4.70041 0.00003 0.00000 0.01797 0.01796 4.71837 R11 4.89959 -0.00048 0.00000 -0.00221 -0.00220 4.89740 R12 2.03454 0.00007 0.00000 0.00029 0.00029 2.03483 R13 2.62735 -0.00355 0.00000 -0.00027 -0.00019 2.62717 R14 5.40483 -0.00202 0.00000 0.03149 0.03145 5.43629 R15 5.20424 -0.00152 0.00000 -0.00142 -0.00143 5.20281 R16 5.33874 -0.00059 0.00000 0.01186 0.01185 5.35059 R17 2.02964 0.00010 0.00000 0.00040 0.00043 2.03007 R18 2.02784 -0.00005 0.00000 0.00013 0.00016 2.02800 R19 4.11171 -0.00100 0.00000 -0.00168 -0.00170 4.11001 R20 4.70916 -0.00037 0.00000 0.00649 0.00651 4.71566 R21 4.89815 -0.00067 0.00000 -0.00476 -0.00476 4.89339 R22 6.12135 -0.00500 0.00000 0.00000 0.00000 6.12136 R23 4.87246 -0.00018 0.00000 -0.00451 -0.00451 4.86795 R24 4.70064 -0.00052 0.00000 0.00693 0.00695 4.70758 R25 5.30704 -0.00093 0.00000 0.03284 0.03281 5.33985 R26 2.02775 0.00008 0.00000 0.00002 0.00005 2.02781 R27 2.02908 0.00049 0.00000 0.00037 0.00041 2.02949 R28 2.62902 -0.00396 0.00000 -0.00036 -0.00027 2.62875 R29 2.03457 0.00007 0.00000 0.00027 0.00027 2.03484 R30 2.62606 -0.00295 0.00000 0.00099 0.00102 2.62708 R31 2.02989 -0.00002 0.00000 0.00031 0.00031 2.03020 R32 2.02773 0.00011 0.00000 0.00044 0.00046 2.02819 A1 2.01344 -0.00075 0.00000 -0.00302 -0.00304 2.01040 A2 2.09150 0.00113 0.00000 0.00122 0.00118 2.09268 A3 1.38650 0.00001 0.00000 0.01098 0.01098 1.39749 A4 2.07209 0.00027 0.00000 0.00946 0.00945 2.08155 A5 2.09044 -0.00080 0.00000 -0.00289 -0.00289 2.08756 A6 2.25462 -0.00029 0.00000 0.00031 0.00031 2.25493 A7 1.54463 0.00012 0.00000 -0.00090 -0.00090 1.54373 A8 1.47874 -0.00020 0.00000 0.00126 0.00126 1.48001 A9 1.40672 0.00117 0.00000 0.00276 0.00274 1.40946 A10 2.14334 0.00063 0.00000 0.00025 0.00022 2.14356 A11 0.81227 -0.00045 0.00000 -0.00032 -0.00031 0.81196 A12 0.82379 -0.00003 0.00000 -0.00042 -0.00042 0.82337 A13 0.73094 -0.00007 0.00000 -0.00165 -0.00165 0.72928 A14 2.04576 0.00052 0.00000 -0.00204 -0.00206 2.04370 A15 2.16006 -0.00114 0.00000 0.00090 0.00088 2.16095 A16 1.92007 -0.00094 0.00000 -0.00094 -0.00095 1.91912 A17 2.04586 0.00052 0.00000 -0.00163 -0.00165 2.04420 A18 1.51432 0.00002 0.00000 -0.00052 -0.00051 1.51382 A19 1.91028 0.00006 0.00000 -0.00977 -0.00978 1.90050 A20 1.52405 -0.00003 0.00000 -0.00929 -0.00930 1.51475 A21 1.69854 -0.00077 0.00000 0.00065 0.00063 1.69917 A22 1.89193 -0.00049 0.00000 -0.00266 -0.00268 1.88925 A23 1.02364 -0.00095 0.00000 -0.00018 -0.00016 1.02349 A24 0.95735 -0.00092 0.00000 0.00080 0.00082 0.95817 A25 2.08785 -0.00074 0.00000 -0.00329 -0.00326 2.08459 A26 2.08522 0.00069 0.00000 0.00335 0.00333 2.08854 A27 1.76047 0.00002 0.00000 0.00437 0.00433 1.76480 A28 2.17931 0.00020 0.00000 0.00457 0.00449 2.18379 A29 2.00939 -0.00023 0.00000 -0.00345 -0.00348 2.00591 A30 1.47943 0.00009 0.00000 -0.00860 -0.00855 1.47087 A31 1.52389 0.00035 0.00000 0.00413 0.00416 1.52805 A32 2.07475 0.00021 0.00000 0.00234 0.00222 2.07697 A33 1.39738 0.00001 0.00000 -0.00290 -0.00285 1.39452 A34 0.72904 0.00006 0.00000 -0.00081 -0.00081 0.72823 A35 1.32065 -0.00043 0.00000 -0.01124 -0.01125 1.30940 A36 1.71612 0.00077 0.00000 0.00462 0.00458 1.72069 A37 0.73081 0.00001 0.00000 -0.00082 -0.00082 0.72999 A38 1.40294 0.00001 0.00000 -0.00322 -0.00318 1.39976 A39 1.53645 0.00005 0.00000 0.00403 0.00406 1.54051 A40 2.13879 0.00080 0.00000 0.00482 0.00473 2.14352 A41 2.08061 0.00026 0.00000 0.00211 0.00198 2.08259 A42 1.49014 -0.00015 0.00000 -0.00861 -0.00857 1.48157 A43 2.01455 -0.00055 0.00000 -0.00359 -0.00362 2.01093 A44 2.08770 0.00091 0.00000 0.00382 0.00379 2.09149 A45 2.09204 -0.00080 0.00000 -0.00332 -0.00329 2.08876 A46 1.31993 -0.00063 0.00000 -0.01099 -0.01099 1.30893 A47 1.02411 -0.00102 0.00000 -0.00028 -0.00026 1.02385 A48 1.73058 -0.00131 0.00000 0.00039 0.00038 1.73096 A49 1.90362 0.00018 0.00000 -0.00878 -0.00880 1.89482 A50 0.95746 -0.00091 0.00000 0.00070 0.00072 0.95819 A51 1.92209 -0.00091 0.00000 -0.00304 -0.00306 1.91903 A52 1.52393 0.00001 0.00000 -0.00810 -0.00810 1.51583 A53 1.51161 0.00008 0.00000 0.00041 0.00042 1.51203 A54 1.89100 -0.00060 0.00000 -0.00129 -0.00129 1.88970 A55 2.04466 0.00063 0.00000 -0.00141 -0.00143 2.04323 A56 2.16044 -0.00122 0.00000 0.00068 0.00067 2.16111 A57 2.04645 0.00048 0.00000 -0.00192 -0.00194 2.04451 A58 0.72929 -0.00004 0.00000 -0.00166 -0.00167 0.72762 A59 0.83436 -0.00021 0.00000 -0.00050 -0.00051 0.83385 A60 1.46658 0.00001 0.00000 0.00248 0.00249 1.46906 A61 2.06893 0.00017 0.00000 0.00785 0.00784 2.07677 A62 0.82056 -0.00065 0.00000 -0.00020 -0.00019 0.82036 A63 2.18267 0.00004 0.00000 0.00075 0.00073 2.18339 A64 1.53121 0.00039 0.00000 -0.00006 -0.00006 1.53115 A65 1.38344 -0.00003 0.00000 0.00952 0.00953 1.39297 A66 1.43796 0.00072 0.00000 0.00301 0.00299 1.44095 A67 2.25238 -0.00026 0.00000 0.00143 0.00143 2.25381 A68 2.08604 -0.00064 0.00000 -0.00272 -0.00271 2.08333 A69 2.08912 0.00083 0.00000 0.00068 0.00064 2.08977 A70 2.00830 -0.00042 0.00000 -0.00299 -0.00301 2.00529 D1 -2.91185 0.00075 0.00000 0.00163 0.00163 -2.91022 D2 0.50474 0.00106 0.00000 0.01376 0.01377 0.51850 D3 1.68051 0.00103 0.00000 0.00366 0.00366 1.68416 D4 -0.22823 -0.00048 0.00000 -0.01066 -0.01065 -0.23888 D5 -3.09482 -0.00017 0.00000 0.00147 0.00149 -3.09334 D6 -1.91905 -0.00020 0.00000 -0.00864 -0.00862 -1.92768 D7 2.04102 -0.00032 0.00000 -0.00939 -0.00939 2.03163 D8 -0.82558 -0.00001 0.00000 0.00275 0.00275 -0.82283 D9 0.35020 -0.00004 0.00000 -0.00736 -0.00737 0.34283 D10 1.68193 -0.00049 0.00000 -0.01432 -0.01432 1.66761 D11 -1.18467 -0.00018 0.00000 -0.00218 -0.00218 -1.18685 D12 -0.00889 -0.00021 0.00000 -0.01229 -0.01229 -0.02119 D13 2.96531 0.00053 0.00000 -0.00547 -0.00548 2.95983 D14 2.10162 -0.00017 0.00000 0.00644 0.00643 2.10805 D15 -2.03466 -0.00006 0.00000 0.00138 0.00137 -2.03329 D16 0.85421 0.00068 0.00000 -0.00408 -0.00409 0.85013 D17 -0.00947 -0.00002 0.00000 0.00783 0.00783 -0.00164 D18 2.13743 0.00010 0.00000 0.00277 0.00277 2.14020 D19 -2.70648 0.00047 0.00000 -0.00999 -0.01001 -2.71649 D20 2.71302 -0.00023 0.00000 0.00192 0.00191 2.71493 D21 -1.42326 -0.00011 0.00000 -0.00314 -0.00315 -1.42641 D22 2.55331 0.00033 0.00000 -0.00797 -0.00797 2.54535 D23 1.68963 -0.00038 0.00000 0.00395 0.00395 1.69357 D24 -2.44665 -0.00026 0.00000 -0.00112 -0.00111 -2.44776 D25 -0.97108 -0.00021 0.00000 0.00690 0.00689 -0.96419 D26 3.13554 -0.00017 0.00000 -0.00987 -0.00989 3.12565 D27 -0.49561 -0.00087 0.00000 -0.01851 -0.01853 -0.51414 D28 1.26033 -0.00038 0.00000 -0.00920 -0.00919 1.25114 D29 1.22798 -0.00017 0.00000 -0.01680 -0.01681 1.21116 D30 0.26896 0.00014 0.00000 0.00232 0.00231 0.27127 D31 2.92099 -0.00055 0.00000 -0.00632 -0.00633 2.91466 D32 -1.60625 -0.00007 0.00000 0.00299 0.00301 -1.60325 D33 -1.63861 0.00014 0.00000 -0.00460 -0.00461 -1.64322 D34 2.29938 -0.00008 0.00000 -0.00957 -0.00960 2.28978 D35 -1.33177 -0.00077 0.00000 -0.01821 -0.01824 -1.35001 D36 0.42417 -0.00029 0.00000 -0.00890 -0.00890 0.41527 D37 0.39181 -0.00008 0.00000 -0.01649 -0.01652 0.37530 D38 1.95573 0.00004 0.00000 -0.01088 -0.01088 1.94485 D39 -1.67542 -0.00066 0.00000 -0.01952 -0.01952 -1.69494 D40 0.08052 -0.00017 0.00000 -0.01021 -0.01018 0.07034 D41 0.04817 0.00003 0.00000 -0.01780 -0.01780 0.03037 D42 -1.11529 0.00083 0.00000 0.00998 0.00998 -1.10531 D43 3.11133 0.00039 0.00000 0.01249 0.01251 3.12384 D44 -1.16211 0.00078 0.00000 0.00098 0.00098 -1.16113 D45 -1.61850 0.00038 0.00000 0.00145 0.00146 -1.61704 D46 -2.43828 -0.00032 0.00000 -0.00086 -0.00086 -2.43914 D47 -1.42711 0.00004 0.00000 -0.00290 -0.00291 -1.43002 D48 2.12547 0.00023 0.00000 0.00241 0.00241 2.12787 D49 -2.02625 -0.00009 0.00000 0.00191 0.00190 -2.02435 D50 1.71028 -0.00054 0.00000 0.00431 0.00431 1.71459 D51 2.72146 -0.00018 0.00000 0.00227 0.00226 2.72371 D52 -0.00916 0.00001 0.00000 0.00758 0.00758 -0.00158 D53 2.12231 -0.00031 0.00000 0.00709 0.00708 2.12938 D54 2.56336 0.00022 0.00000 -0.00733 -0.00733 2.55603 D55 -2.70865 0.00058 0.00000 -0.00937 -0.00939 -2.71804 D56 0.84392 0.00077 0.00000 -0.00406 -0.00407 0.83986 D57 2.97539 0.00045 0.00000 -0.00456 -0.00457 2.97082 D58 0.98721 -0.00024 0.00000 -0.00675 -0.00673 0.98047 D59 1.34188 0.00107 0.00000 0.00690 0.00693 1.34881 D60 -2.26816 0.00025 0.00000 -0.00143 -0.00139 -2.26955 D61 -0.55329 0.00034 0.00000 -0.01320 -0.01318 -0.56647 D62 -0.83253 0.00071 0.00000 0.00263 0.00274 -0.82979 D63 -0.93771 -0.00106 0.00000 0.01232 0.01233 -0.92538 D64 -1.16387 0.00075 0.00000 0.00080 0.00080 -1.16308 D65 -1.61210 0.00023 0.00000 0.00148 0.00149 -1.61061 D66 3.11597 0.00023 0.00000 0.01171 0.01173 3.12770 D67 -1.11432 0.00070 0.00000 0.00968 0.00968 -1.10465 D68 -0.82288 0.00058 0.00000 0.00257 0.00268 -0.82020 D69 -0.53916 -0.00002 0.00000 -0.01335 -0.01332 -0.55248 D70 -2.27428 0.00039 0.00000 -0.00120 -0.00116 -2.27543 D71 1.30802 0.00165 0.00000 0.00694 0.00697 1.31499 D72 0.41521 -0.00008 0.00000 -0.00884 -0.00884 0.40637 D73 0.07560 0.00005 0.00000 -0.00998 -0.00994 0.06566 D74 -1.62746 0.00028 0.00000 0.00213 0.00215 -1.62531 D75 1.23865 -0.00007 0.00000 -0.00950 -0.00949 1.22916 D76 0.38573 0.00010 0.00000 -0.01631 -0.01634 0.36939 D77 0.04611 0.00024 0.00000 -0.01744 -0.01744 0.02867 D78 -1.65695 0.00046 0.00000 -0.00534 -0.00535 -1.66229 D79 1.20916 0.00011 0.00000 -0.01697 -0.01699 1.19217 D80 -1.32027 -0.00110 0.00000 -0.01787 -0.01790 -1.33817 D81 -1.65988 -0.00096 0.00000 -0.01900 -0.01900 -1.67888 D82 2.92025 -0.00073 0.00000 -0.00689 -0.00691 2.91334 D83 -0.49683 -0.00109 0.00000 -0.01853 -0.01855 -0.51538 D84 2.28167 0.00013 0.00000 -0.00941 -0.00944 2.27224 D85 1.94206 0.00027 0.00000 -0.01054 -0.01054 1.93152 D86 0.23900 0.00049 0.00000 0.00157 0.00155 0.24056 D87 3.10511 0.00014 0.00000 -0.01007 -0.01009 3.09502 D88 -0.01059 -0.00005 0.00000 -0.01212 -0.01212 -0.02271 D89 0.35450 -0.00010 0.00000 -0.00733 -0.00733 0.34716 D90 -1.93021 -0.00005 0.00000 -0.01008 -0.01007 -1.94028 D91 1.69892 0.00060 0.00000 0.00221 0.00221 1.70113 D92 -1.20475 0.00023 0.00000 -0.00151 -0.00151 -1.20627 D93 -0.83967 0.00017 0.00000 0.00328 0.00328 -0.83639 D94 -3.12438 0.00022 0.00000 0.00052 0.00054 -3.12384 D95 0.50476 0.00087 0.00000 0.01282 0.01282 0.51757 D96 1.66109 -0.00010 0.00000 -0.01308 -0.01309 1.64801 D97 2.02618 -0.00016 0.00000 -0.00829 -0.00829 2.01788 D98 -0.25853 -0.00011 0.00000 -0.01104 -0.01103 -0.26956 D99 -2.91258 0.00054 0.00000 0.00125 0.00125 -2.91134 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.026826 0.001800 NO RMS Displacement 0.005210 0.001200 NO Predicted change in Energy=-4.820172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426043 -2.077390 0.237818 2 1 0 -0.658084 -3.125162 0.237641 3 1 0 -0.706131 -1.547041 -0.653164 4 6 0 -0.322765 -1.390230 1.442826 5 1 0 -0.307911 -0.314640 1.394345 6 6 0 0.085730 -1.976666 2.635296 7 1 0 0.154531 -1.375480 3.522927 8 1 0 -0.106550 -3.018222 2.808169 9 6 0 2.205296 -2.276347 2.250676 10 1 0 2.434403 -1.228027 2.247479 11 1 0 2.486540 -2.803465 3.143110 12 6 0 2.102529 -2.965934 1.046932 13 1 0 2.087833 -4.041410 1.098039 14 6 0 1.694428 -2.382125 -0.146905 15 1 0 1.624858 -2.986696 -1.032260 16 1 0 1.888864 -1.341652 -0.324441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073159 0.000000 3 H 1.074043 1.812818 0.000000 4 C 1.391006 2.138902 2.136523 0.000000 5 H 2.111586 3.059350 2.422743 1.076785 0.000000 6 C 2.453560 2.760626 3.409632 1.390237 2.111219 7 H 3.409059 3.809834 4.267307 2.134209 2.422828 8 H 2.755711 2.631205 3.808503 2.135712 3.057581 9 C 3.318903 3.601630 4.176191 2.798020 3.301183 10 H 3.597541 4.147535 4.287009 2.876760 3.013702 11 H 4.177444 4.293471 5.116976 3.574967 4.130543 12 C 2.799616 2.881195 3.576611 2.919182 3.600039 13 H 3.304078 3.019910 4.134589 3.599808 4.440294 14 C 2.176527 2.496856 2.591591 2.753210 3.264859 15 H 2.578010 2.616036 2.765833 3.531004 4.094374 16 H 2.493239 3.159714 2.623784 2.831413 2.972339 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.073171 1.810426 0.000000 9 C 2.174925 2.576009 2.491145 0.000000 10 H 2.495421 2.616549 3.158419 1.073069 0.000000 11 H 2.589471 2.760737 2.623437 1.073960 1.812975 12 C 2.751187 3.529135 2.825724 1.391075 2.138171 13 H 3.261096 4.089612 2.964249 2.111354 3.058832 14 C 3.239282 4.105153 3.518608 2.453685 2.759090 15 H 4.103663 5.050506 4.212798 3.408691 3.808539 16 H 3.523433 4.220344 4.075023 2.757719 2.631596 11 12 13 14 15 11 H 0.000000 12 C 2.137247 0.000000 13 H 2.423590 1.076790 0.000000 14 C 3.410156 1.390189 2.111370 0.000000 15 H 4.267292 2.133457 2.421765 1.074337 0.000000 16 H 3.810253 2.136495 3.058061 1.073270 1.810215 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 1.267510 -1.042911 -0.246310 2 1 0 1.119095 -1.165692 -1.302042 3 1 0 1.714496 -1.882176 0.253097 4 6 0 1.411555 0.232440 0.290000 5 1 0 1.773164 0.300984 1.301932 6 6 0 0.824882 1.370386 -0.251897 7 1 0 0.970981 2.319790 0.229075 8 1 0 0.641507 1.421800 -1.308035 9 6 0 -1.266199 1.042891 0.248530 10 1 0 -1.114846 1.162258 1.304143 11 1 0 -1.713139 1.883993 -0.247637 12 6 0 -1.411569 -0.231446 -0.290008 13 1 0 -1.773284 -0.297363 -1.302083 14 6 0 -0.826183 -1.371017 0.249738 15 1 0 -0.972742 -2.318558 -0.234914 16 1 0 -0.645210 -1.427092 1.306154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4780338 3.7204327 2.3214583 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3014547104 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) = -231.615131388 A.U. after 11 cycles Convg = 0.1994D-08 -V/T = 2.0025 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 0.014129718 -0.000920196 0.010990085 2 1 0.000076885 0.000070974 0.000034456 3 1 0.000085880 0.000004051 0.000007533 4 6 0.000047171 -0.000280031 -0.000042651 5 1 -0.000058055 -0.000002367 -0.000018907 6 6 0.005672473 -0.001409095 -0.009807835 7 1 0.000014016 0.000064107 -0.000043588 8 1 -0.000055005 0.000008575 0.000099196 9 6 -0.014395938 0.001095645 -0.011030386 10 1 0.000083112 -0.000016327 0.000066042 11 1 -0.000031443 -0.000074066 -0.000026467 12 6 -0.000034496 0.000270569 -0.000040772 13 1 0.000044707 -0.000000171 -0.000045355 14 6 -0.005415905 0.001236229 0.009740745 15 1 -0.000078816 -0.000006354 0.000039210 16 1 -0.000084303 -0.000041543 0.000078695 ------------------------------------------------------------------- Cartesian Forces: Max 0.014395938 RMS 0.004348696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007361411 RMS 0.000969628 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 --- -0.02399 0.00269 0.00506 0.00755 0.00945 Eigenvalues --- 0.00976 0.01044 0.01095 0.01160 0.01192 Eigenvalues --- 0.01328 0.01431 0.01599 0.01732 0.01896 Eigenvalues --- 0.02458 0.02650 0.03295 0.03958 0.04401 Eigenvalues --- 0.04502 0.05526 0.05950 0.06589 0.07388 Eigenvalues --- 0.07787 0.10944 0.21753 0.23190 0.25187 Eigenvalues --- 0.27820 0.28442 0.29741 0.30683 0.32059 Eigenvalues --- 0.33286 0.33587 0.35022 0.39034 0.39137 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R6 R19 R21 R11 R23 1 0.32374 -0.29124 -0.22287 0.21070 -0.20987 R7 R5 D94 R15 R20 1 0.19647 0.13109 0.12631 0.12562 -0.11857 RFO step: Lambda0=4.144581056D-07 Lambda=-3.33989022D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125960 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02798 0.00036 0.00000 -0.00011 -0.00011 2.02787 R2 2.02965 0.00029 0.00000 -0.00007 -0.00007 2.02958 R3 2.62862 -0.00346 0.00000 -0.00019 -0.00018 2.62844 R4 6.27182 -0.00736 0.00000 0.00000 0.00000 6.27182 R5 5.29051 -0.00273 0.00000 -0.00173 -0.00173 5.28877 R6 4.11304 -0.00077 0.00000 -0.00180 -0.00180 4.11124 R7 4.87173 -0.00010 0.00000 -0.00280 -0.00280 4.86894 R8 4.71154 -0.00039 0.00000 -0.00167 -0.00167 4.70987 R9 5.44467 -0.00161 0.00000 -0.00224 -0.00224 5.44243 R10 4.71837 -0.00016 0.00000 -0.00086 -0.00086 4.71751 R11 4.89740 -0.00052 0.00000 -0.00293 -0.00293 4.89446 R12 2.03483 0.00000 0.00000 0.00006 0.00006 2.03489 R13 2.62717 -0.00348 0.00000 -0.00050 -0.00050 2.62667 R14 5.43629 -0.00225 0.00000 0.00501 0.00501 5.44130 R15 5.20281 -0.00154 0.00000 -0.00200 -0.00200 5.20081 R16 5.35059 -0.00084 0.00000 -0.00341 -0.00341 5.34719 R17 2.03007 0.00006 0.00000 0.00004 0.00005 2.03011 R18 2.02800 0.00005 0.00000 0.00004 0.00004 2.02804 R19 4.11001 -0.00096 0.00000 0.00091 0.00091 4.11092 R20 4.71566 -0.00041 0.00000 0.00093 0.00093 4.71659 R21 4.89339 -0.00064 0.00000 0.00058 0.00058 4.89397 R22 6.12136 -0.00485 0.00000 0.00000 0.00000 6.12136 R23 4.86795 -0.00017 0.00000 0.00054 0.00054 4.86849 R24 4.70758 -0.00057 0.00000 0.00098 0.00099 4.70857 R25 5.33985 -0.00116 0.00000 0.00551 0.00551 5.34535 R26 2.02781 0.00022 0.00000 0.00001 0.00001 2.02782 R27 2.02949 0.00045 0.00000 0.00006 0.00007 2.02956 R28 2.62875 -0.00388 0.00000 -0.00050 -0.00049 2.62826 R29 2.03484 0.00000 0.00000 0.00006 0.00006 2.03489 R30 2.62708 -0.00289 0.00000 -0.00023 -0.00023 2.62685 R31 2.03020 -0.00003 0.00000 -0.00005 -0.00005 2.03015 R32 2.02819 0.00019 0.00000 -0.00010 -0.00010 2.02809 A1 2.01040 -0.00064 0.00000 0.00040 0.00040 2.01080 A2 2.09268 0.00101 0.00000 -0.00031 -0.00031 2.09237 A3 1.39749 -0.00007 0.00000 0.00074 0.00074 1.39823 A4 2.08155 0.00020 0.00000 0.00075 0.00075 2.08230 A5 2.08756 -0.00073 0.00000 0.00011 0.00011 2.08767 A6 2.25493 -0.00028 0.00000 -0.00055 -0.00055 2.25437 A7 1.54373 0.00009 0.00000 -0.00120 -0.00120 1.54253 A8 1.48001 -0.00019 0.00000 -0.00032 -0.00032 1.47969 A9 1.40946 0.00112 0.00000 0.00026 0.00026 1.40972 A10 2.14356 0.00062 0.00000 0.00018 0.00018 2.14375 A11 0.81196 -0.00042 0.00000 0.00034 0.00034 0.81230 A12 0.82337 -0.00002 0.00000 0.00017 0.00017 0.82354 A13 0.72928 -0.00001 0.00000 0.00045 0.00045 0.72973 A14 2.04370 0.00049 0.00000 -0.00067 -0.00067 2.04303 A15 2.16095 -0.00107 0.00000 0.00088 0.00088 2.16182 A16 1.91912 -0.00090 0.00000 0.00019 0.00019 1.91931 A17 2.04420 0.00050 0.00000 -0.00017 -0.00017 2.04404 A18 1.51382 0.00002 0.00000 0.00141 0.00141 1.51523 A19 1.90050 0.00010 0.00000 -0.00066 -0.00066 1.89984 A20 1.51475 -0.00001 0.00000 -0.00086 -0.00086 1.51389 A21 1.69917 -0.00072 0.00000 0.00094 0.00094 1.70011 A22 1.88925 -0.00043 0.00000 0.00041 0.00041 1.88966 A23 1.02349 -0.00092 0.00000 0.00033 0.00033 1.02381 A24 0.95817 -0.00092 0.00000 0.00057 0.00057 0.95875 A25 2.08459 -0.00065 0.00000 -0.00095 -0.00095 2.08364 A26 2.08854 0.00057 0.00000 0.00093 0.00093 2.08947 A27 1.76480 -0.00002 0.00000 0.00030 0.00030 1.76510 A28 2.18379 0.00016 0.00000 0.00012 0.00011 2.18390 A29 2.00591 -0.00016 0.00000 -0.00006 -0.00006 2.00585 A30 1.47087 0.00014 0.00000 -0.00191 -0.00190 1.46897 A31 1.52805 0.00032 0.00000 0.00166 0.00166 1.52971 A32 2.07697 0.00019 0.00000 -0.00042 -0.00043 2.07654 A33 1.39452 0.00000 0.00000 -0.00164 -0.00164 1.39289 A34 0.72823 0.00010 0.00000 -0.00011 -0.00011 0.72812 A35 1.30940 -0.00033 0.00000 -0.00186 -0.00186 1.30754 A36 1.72069 0.00074 0.00000 0.00043 0.00043 1.72112 A37 0.72999 0.00004 0.00000 -0.00012 -0.00012 0.72987 A38 1.39976 0.00001 0.00000 -0.00168 -0.00168 1.39808 A39 1.54051 0.00002 0.00000 0.00168 0.00168 1.54219 A40 2.14352 0.00075 0.00000 0.00025 0.00025 2.14377 A41 2.08259 0.00022 0.00000 -0.00045 -0.00045 2.08214 A42 1.48157 -0.00010 0.00000 -0.00188 -0.00188 1.47969 A43 2.01093 -0.00046 0.00000 -0.00005 -0.00005 2.01088 A44 2.09149 0.00076 0.00000 0.00087 0.00087 2.09236 A45 2.08876 -0.00071 0.00000 -0.00095 -0.00095 2.08781 A46 1.30893 -0.00052 0.00000 -0.00178 -0.00178 1.30716 A47 1.02385 -0.00098 0.00000 0.00036 0.00036 1.02421 A48 1.73096 -0.00125 0.00000 0.00085 0.00085 1.73181 A49 1.89482 0.00022 0.00000 -0.00049 -0.00050 1.89433 A50 0.95819 -0.00090 0.00000 0.00058 0.00058 0.95877 A51 1.91903 -0.00085 0.00000 0.00025 0.00025 1.91928 A52 1.51583 0.00001 0.00000 -0.00061 -0.00061 1.51521 A53 1.51203 0.00007 0.00000 0.00167 0.00167 1.51370 A54 1.88970 -0.00056 0.00000 0.00012 0.00012 1.88982 A55 2.04323 0.00060 0.00000 -0.00007 -0.00007 2.04316 A56 2.16111 -0.00114 0.00000 0.00076 0.00076 2.16187 A57 2.04451 0.00046 0.00000 -0.00064 -0.00064 2.04387 A58 0.72762 0.00002 0.00000 0.00039 0.00039 0.72800 A59 0.83385 -0.00019 0.00000 0.00015 0.00015 0.83400 A60 1.46906 0.00001 0.00000 -0.00017 -0.00017 1.46890 A61 2.07677 0.00012 0.00000 0.00019 0.00019 2.07696 A62 0.82036 -0.00061 0.00000 0.00039 0.00039 0.82076 A63 2.18339 0.00003 0.00000 0.00035 0.00035 2.18375 A64 1.53115 0.00036 0.00000 -0.00113 -0.00113 1.53002 A65 1.39297 -0.00010 0.00000 0.00028 0.00028 1.39325 A66 1.44095 0.00067 0.00000 0.00037 0.00036 1.44132 A67 2.25381 -0.00025 0.00000 -0.00041 -0.00041 2.25340 A68 2.08333 -0.00058 0.00000 0.00013 0.00014 2.08346 A69 2.08977 0.00073 0.00000 -0.00027 -0.00027 2.08949 A70 2.00529 -0.00033 0.00000 0.00046 0.00046 2.00575 D1 -2.91022 0.00066 0.00000 -0.00003 -0.00003 -2.91026 D2 0.51850 0.00087 0.00000 -0.00016 -0.00016 0.51834 D3 1.68416 0.00093 0.00000 -0.00155 -0.00155 1.68261 D4 -0.23888 -0.00040 0.00000 0.00055 0.00055 -0.23833 D5 -3.09334 -0.00019 0.00000 0.00042 0.00042 -3.09292 D6 -1.92768 -0.00012 0.00000 -0.00097 -0.00097 -1.92865 D7 2.03163 -0.00025 0.00000 0.00008 0.00008 2.03171 D8 -0.82283 -0.00004 0.00000 -0.00005 -0.00005 -0.82288 D9 0.34283 0.00002 0.00000 -0.00144 -0.00144 0.34139 D10 1.66761 -0.00040 0.00000 -0.00095 -0.00095 1.66667 D11 -1.18685 -0.00019 0.00000 -0.00107 -0.00107 -1.18792 D12 -0.02119 -0.00013 0.00000 -0.00246 -0.00246 -0.02365 D13 2.95983 0.00059 0.00000 -0.00081 -0.00081 2.95902 D14 2.10805 -0.00014 0.00000 0.00174 0.00174 2.10979 D15 -2.03329 0.00000 0.00000 0.00188 0.00188 -2.03140 D16 0.85013 0.00069 0.00000 -0.00100 -0.00101 0.84912 D17 -0.00164 -0.00004 0.00000 0.00154 0.00154 -0.00010 D18 2.14020 0.00010 0.00000 0.00168 0.00168 2.14188 D19 -2.71649 0.00051 0.00000 -0.00202 -0.00202 -2.71851 D20 2.71493 -0.00022 0.00000 0.00052 0.00052 2.71545 D21 -1.42641 -0.00007 0.00000 0.00067 0.00067 -1.42575 D22 2.54535 0.00031 0.00000 -0.00242 -0.00242 2.54293 D23 1.69357 -0.00042 0.00000 0.00013 0.00013 1.69370 D24 -2.44776 -0.00028 0.00000 0.00027 0.00027 -2.44749 D25 -0.96419 -0.00019 0.00000 0.00135 0.00135 -0.96284 D26 3.12565 -0.00012 0.00000 -0.00207 -0.00207 3.12358 D27 -0.51414 -0.00069 0.00000 -0.00226 -0.00226 -0.51641 D28 1.25114 -0.00034 0.00000 -0.00169 -0.00169 1.24945 D29 1.21116 -0.00012 0.00000 -0.00374 -0.00374 1.20742 D30 0.27127 0.00009 0.00000 -0.00212 -0.00212 0.26914 D31 2.91466 -0.00048 0.00000 -0.00231 -0.00231 2.91235 D32 -1.60325 -0.00013 0.00000 -0.00174 -0.00174 -1.60498 D33 -1.64322 0.00009 0.00000 -0.00379 -0.00379 -1.64701 D34 2.28978 -0.00004 0.00000 -0.00239 -0.00239 2.28740 D35 -1.35001 -0.00061 0.00000 -0.00258 -0.00258 -1.35258 D36 0.41527 -0.00026 0.00000 -0.00200 -0.00200 0.41327 D37 0.37530 -0.00004 0.00000 -0.00405 -0.00405 0.37124 D38 1.94485 0.00003 0.00000 -0.00298 -0.00298 1.94187 D39 -1.69494 -0.00054 0.00000 -0.00317 -0.00317 -1.69811 D40 0.07034 -0.00019 0.00000 -0.00259 -0.00259 0.06775 D41 0.03037 0.00003 0.00000 -0.00465 -0.00465 0.02572 D42 -1.10531 0.00071 0.00000 0.00228 0.00228 -1.10303 D43 3.12384 0.00029 0.00000 0.00244 0.00244 3.12628 D44 -1.16113 0.00072 0.00000 0.00053 0.00053 -1.16059 D45 -1.61704 0.00030 0.00000 0.00038 0.00038 -1.61666 D46 -2.43914 -0.00035 0.00000 0.00031 0.00031 -2.43883 D47 -1.43002 0.00008 0.00000 0.00061 0.00061 -1.42942 D48 2.12787 0.00024 0.00000 0.00152 0.00152 2.12940 D49 -2.02435 -0.00003 0.00000 0.00188 0.00188 -2.02247 D50 1.71459 -0.00060 0.00000 0.00029 0.00029 1.71488 D51 2.72371 -0.00017 0.00000 0.00058 0.00058 2.72429 D52 -0.00158 -0.00001 0.00000 0.00150 0.00150 -0.00008 D53 2.12938 -0.00028 0.00000 0.00185 0.00185 2.13124 D54 2.55603 0.00020 0.00000 -0.00217 -0.00216 2.55386 D55 -2.71804 0.00063 0.00000 -0.00187 -0.00187 -2.71991 D56 0.83986 0.00079 0.00000 -0.00096 -0.00096 0.83890 D57 2.97082 0.00051 0.00000 -0.00060 -0.00060 2.97022 D58 0.98047 -0.00025 0.00000 -0.00119 -0.00119 0.97928 D59 1.34881 0.00096 0.00000 0.00014 0.00014 1.34895 D60 -2.26955 0.00027 0.00000 -0.00030 -0.00030 -2.26985 D61 -0.56647 0.00045 0.00000 -0.00298 -0.00298 -0.56945 D62 -0.82979 0.00067 0.00000 0.00077 0.00078 -0.82901 D63 -0.92538 -0.00101 0.00000 0.00320 0.00320 -0.92218 D64 -1.16308 0.00070 0.00000 0.00059 0.00059 -1.16248 D65 -1.61061 0.00014 0.00000 0.00053 0.00053 -1.61008 D66 3.12770 0.00014 0.00000 0.00247 0.00247 3.13017 D67 -1.10465 0.00059 0.00000 0.00238 0.00238 -1.10227 D68 -0.82020 0.00054 0.00000 0.00074 0.00074 -0.81946 D69 -0.55248 0.00010 0.00000 -0.00302 -0.00302 -0.55550 D70 -2.27543 0.00040 0.00000 -0.00034 -0.00034 -2.27577 D71 1.31499 0.00154 0.00000 0.00021 0.00021 1.31520 D72 0.40637 -0.00006 0.00000 -0.00195 -0.00195 0.40443 D73 0.06566 0.00002 0.00000 -0.00250 -0.00250 0.06316 D74 -1.62531 0.00022 0.00000 -0.00187 -0.00187 -1.62718 D75 1.22916 -0.00004 0.00000 -0.00177 -0.00177 1.22739 D76 0.36939 0.00014 0.00000 -0.00399 -0.00399 0.36540 D77 0.02867 0.00022 0.00000 -0.00454 -0.00454 0.02413 D78 -1.66229 0.00042 0.00000 -0.00392 -0.00391 -1.66621 D79 1.19217 0.00016 0.00000 -0.00381 -0.00381 1.18836 D80 -1.33817 -0.00094 0.00000 -0.00250 -0.00250 -1.34067 D81 -1.67888 -0.00086 0.00000 -0.00305 -0.00305 -1.68194 D82 2.91334 -0.00066 0.00000 -0.00243 -0.00243 2.91091 D83 -0.51538 -0.00091 0.00000 -0.00232 -0.00233 -0.51771 D84 2.27224 0.00017 0.00000 -0.00219 -0.00219 2.27005 D85 1.93152 0.00025 0.00000 -0.00274 -0.00274 1.92878 D86 0.24056 0.00045 0.00000 -0.00211 -0.00211 0.23844 D87 3.09502 0.00019 0.00000 -0.00201 -0.00201 3.09301 D88 -0.02271 0.00003 0.00000 -0.00252 -0.00252 -0.02523 D89 0.34716 -0.00004 0.00000 -0.00148 -0.00148 0.34568 D90 -1.94028 0.00002 0.00000 -0.00127 -0.00127 -1.94155 D91 1.70113 0.00050 0.00000 -0.00211 -0.00211 1.69902 D92 -1.20627 0.00022 0.00000 -0.00091 -0.00091 -1.20718 D93 -0.83639 0.00014 0.00000 0.00013 0.00013 -0.83626 D94 -3.12384 0.00021 0.00000 0.00034 0.00035 -3.12349 D95 0.51757 0.00068 0.00000 -0.00050 -0.00050 0.51708 D96 1.64801 -0.00002 0.00000 -0.00073 -0.00073 1.64728 D97 2.01788 -0.00009 0.00000 0.00032 0.00032 2.01820 D98 -0.26956 -0.00003 0.00000 0.00053 0.00053 -0.26903 D99 -2.91134 0.00045 0.00000 -0.00031 -0.00031 -2.91165 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006773 0.001800 NO RMS Displacement 0.001260 0.001200 NO Predicted change in Energy=-1.374917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425750 -2.078644 0.237720 2 1 0 -0.656996 -3.126535 0.238298 3 1 0 -0.705737 -1.548878 -0.653598 4 6 0 -0.322951 -1.390977 1.442365 5 1 0 -0.308937 -0.315394 1.392736 6 6 0 0.085655 -1.975491 2.635435 7 1 0 0.155300 -1.371904 3.521398 8 1 0 -0.107246 -3.016448 2.811325 9 6 0 2.205386 -2.277527 2.250850 10 1 0 2.436123 -1.229554 2.250121 11 1 0 2.485352 -2.807049 3.142305 12 6 0 2.102619 -2.965296 1.046369 13 1 0 2.088497 -4.040878 1.096005 14 6 0 1.694109 -2.380927 -0.146912 15 1 0 1.624472 -2.984845 -1.032673 16 1 0 1.887631 -1.340136 -0.323259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073103 0.000000 3 H 1.074008 1.812969 0.000000 4 C 1.390908 2.138581 2.136474 0.000000 5 H 2.111104 3.058822 2.422069 1.076818 0.000000 6 C 2.453816 2.760923 3.409698 1.389975 2.110906 7 H 3.408760 3.810158 4.266533 2.133416 2.421349 8 H 2.757601 2.633403 3.810203 2.136056 3.057575 9 C 3.318904 3.600613 4.176289 2.798590 3.302749 10 H 3.600143 4.148898 4.290086 2.879412 3.017640 11 H 4.176327 4.290650 5.116144 3.575139 4.132479 12 C 2.798699 2.880009 3.575331 2.918679 3.599661 13 H 3.302795 3.018181 4.132665 3.599587 4.440155 14 C 2.175574 2.496400 2.590038 2.752151 3.263302 15 H 2.576530 2.615443 2.763254 3.529687 4.092267 16 H 2.492354 3.159382 2.622643 2.829609 2.969790 6 7 8 9 10 6 C 0.000000 7 H 1.074290 0.000000 8 H 1.073191 1.810430 0.000000 9 C 2.175406 2.576296 2.491667 0.000000 10 H 2.495914 2.615065 3.158586 1.073074 0.000000 11 H 2.589778 2.762697 2.622014 1.073995 1.812983 12 C 2.751906 3.529408 2.828638 1.390814 2.138468 13 H 3.262981 4.091847 2.968681 2.111099 3.058819 14 C 3.239283 4.103969 3.521354 2.453846 2.760799 15 H 4.103872 5.049714 4.216180 3.408708 3.810061 16 H 3.522025 4.217034 4.076172 2.757845 2.633506 11 12 13 14 15 11 H 0.000000 12 C 2.136463 0.000000 13 H 2.422225 1.076820 0.000000 14 C 3.409779 1.390067 2.110881 0.000000 15 H 4.266518 2.133407 2.421115 1.074309 0.000000 16 H 3.810412 2.136175 3.057558 1.073217 1.810411 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 1.267305 -1.042456 -0.247207 2 1 0 1.118302 -1.164511 -1.302882 3 1 0 1.714310 -1.881918 0.251775 4 6 0 1.411318 0.232626 0.289499 5 1 0 1.773545 0.300140 1.301315 6 6 0 0.824763 1.371122 -0.250695 7 1 0 0.970408 2.319220 0.233036 8 1 0 0.642298 1.425511 -1.306862 9 6 0 -1.267211 1.042445 0.247306 10 1 0 -1.117703 1.164339 1.302899 11 1 0 -1.714111 1.882069 -0.251471 12 6 0 -1.411290 -0.232483 -0.289501 13 1 0 -1.773414 -0.299995 -1.301355 14 6 0 -0.824876 -1.371201 0.250615 15 1 0 -0.970643 -2.319134 -0.233446 16 1 0 -0.643050 -1.426037 1.306895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4779603 3.7213231 2.3214779 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3135396225 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) = -231.615133025 A.U. after 10 cycles Convg = 0.2901D-08 -V/T = 2.0025 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 0.014255165 -0.001059723 0.010916925 2 1 0.000040793 0.000022945 -0.000022057 3 1 0.000014650 0.000000992 0.000009739 4 6 -0.000014699 -0.000004481 -0.000048733 5 1 -0.000006951 -0.000005119 0.000010851 6 6 0.005576544 -0.001402878 -0.009651974 7 1 0.000005516 0.000004748 -0.000007349 8 1 0.000007581 0.000007096 0.000020124 9 6 -0.014231969 0.001082506 -0.010906899 10 1 -0.000004481 -0.000010387 0.000024062 11 1 -0.000009817 -0.000006890 -0.000006913 12 6 0.000006708 -0.000003262 -0.000034809 13 1 0.000010454 0.000005582 0.000006066 14 6 -0.005591023 0.001376993 0.009675302 15 1 -0.000009370 0.000003951 0.000014686 16 1 -0.000049099 -0.000012072 0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.014255165 RMS 0.004328198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007293840 RMS 0.000959017 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 --- -0.02395 0.00262 0.00506 0.00741 0.00929 Eigenvalues --- 0.00975 0.01044 0.01100 0.01160 0.01190 Eigenvalues --- 0.01328 0.01431 0.01537 0.01710 0.01895 Eigenvalues --- 0.02458 0.02654 0.03278 0.03958 0.04400 Eigenvalues --- 0.04501 0.05525 0.05947 0.06588 0.07388 Eigenvalues --- 0.07785 0.10935 0.21745 0.23187 0.25186 Eigenvalues --- 0.27817 0.28443 0.29734 0.30684 0.32059 Eigenvalues --- 0.33285 0.33582 0.35014 0.39034 0.39137 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R6 R19 R21 R11 R23 1 0.32426 -0.29162 -0.22325 0.21046 -0.21037 R7 R5 D94 R15 D3 1 0.19601 0.13003 0.12600 0.12471 -0.11906 RFO step: Lambda0=7.387772789D-10 Lambda=-2.57944183D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030020 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02787 0.00040 0.00000 -0.00012 -0.00012 2.02775 R2 2.02958 0.00032 0.00000 -0.00003 -0.00003 2.02955 R3 2.62844 -0.00337 0.00000 -0.00011 -0.00011 2.62833 R4 6.27182 -0.00729 0.00000 0.00000 0.00000 6.27182 R5 5.28877 -0.00271 0.00000 -0.00009 -0.00008 5.28869 R6 4.11124 -0.00082 0.00000 -0.00036 -0.00036 4.11088 R7 4.86894 -0.00011 0.00000 -0.00045 -0.00045 4.86848 R8 4.70987 -0.00039 0.00000 -0.00132 -0.00132 4.70855 R9 5.44243 -0.00157 0.00000 -0.00075 -0.00075 5.44168 R10 4.71751 -0.00017 0.00000 -0.00117 -0.00117 4.71634 R11 4.89446 -0.00054 0.00000 -0.00055 -0.00055 4.89392 R12 2.03489 -0.00001 0.00000 -0.00001 -0.00001 2.03488 R13 2.62667 -0.00342 0.00000 0.00010 0.00010 2.62677 R14 5.44130 -0.00226 0.00000 0.00079 0.00079 5.44209 R15 5.20081 -0.00151 0.00000 -0.00022 -0.00022 5.20060 R16 5.34719 -0.00080 0.00000 -0.00113 -0.00113 5.34606 R17 2.03011 0.00005 0.00000 0.00000 0.00000 2.03011 R18 2.02804 0.00008 0.00000 -0.00004 -0.00004 2.02799 R19 4.11092 -0.00095 0.00000 -0.00004 -0.00004 4.11088 R20 4.71659 -0.00042 0.00000 -0.00058 -0.00058 4.71602 R21 4.89397 -0.00064 0.00000 0.00000 0.00000 4.89397 R22 6.12136 -0.00478 0.00000 0.00000 0.00000 6.12136 R23 4.86849 -0.00017 0.00000 0.00002 0.00002 4.86852 R24 4.70857 -0.00058 0.00000 -0.00035 -0.00035 4.70822 R25 5.34535 -0.00118 0.00000 0.00110 0.00110 5.34645 R26 2.02782 0.00026 0.00000 -0.00007 -0.00007 2.02775 R27 2.02956 0.00043 0.00000 -0.00001 -0.00001 2.02955 R28 2.62826 -0.00381 0.00000 0.00007 0.00007 2.62833 R29 2.03489 -0.00001 0.00000 -0.00001 -0.00001 2.03488 R30 2.62685 -0.00279 0.00000 -0.00008 -0.00008 2.62677 R31 2.03015 -0.00001 0.00000 -0.00004 -0.00004 2.03011 R32 2.02809 0.00023 0.00000 -0.00008 -0.00008 2.02800 A1 2.01080 -0.00067 0.00000 -0.00003 -0.00003 2.01077 A2 2.09237 0.00105 0.00000 0.00037 0.00037 2.09274 A3 1.39823 -0.00007 0.00000 -0.00050 -0.00050 1.39773 A4 2.08230 0.00021 0.00000 -0.00034 -0.00034 2.08196 A5 2.08767 -0.00077 0.00000 -0.00012 -0.00012 2.08755 A6 2.25437 -0.00025 0.00000 -0.00014 -0.00014 2.25423 A7 1.54253 0.00010 0.00000 -0.00012 -0.00012 1.54240 A8 1.47969 -0.00020 0.00000 -0.00024 -0.00024 1.47945 A9 1.40972 0.00113 0.00000 0.00015 0.00015 1.40987 A10 2.14375 0.00063 0.00000 0.00012 0.00012 2.14387 A11 0.81230 -0.00040 0.00000 0.00000 0.00000 0.81230 A12 0.82354 0.00002 0.00000 0.00013 0.00013 0.82367 A13 0.72973 -0.00001 0.00000 0.00011 0.00011 0.72984 A14 2.04303 0.00052 0.00000 -0.00003 -0.00003 2.04300 A15 2.16182 -0.00109 0.00000 0.00018 0.00018 2.16200 A16 1.91931 -0.00092 0.00000 0.00006 0.00006 1.91937 A17 2.04404 0.00050 0.00000 -0.00015 -0.00015 2.04389 A18 1.51523 0.00002 0.00000 0.00040 0.00040 1.51563 A19 1.89984 0.00011 0.00000 0.00011 0.00011 1.89994 A20 1.51389 -0.00001 0.00000 0.00006 0.00006 1.51395 A21 1.70011 -0.00071 0.00000 0.00007 0.00007 1.70017 A22 1.88966 -0.00042 0.00000 0.00010 0.00010 1.88976 A23 1.02381 -0.00091 0.00000 0.00015 0.00015 1.02397 A24 0.95875 -0.00090 0.00000 0.00039 0.00039 0.95914 A25 2.08364 -0.00061 0.00000 -0.00020 -0.00020 2.08344 A26 2.08947 0.00055 0.00000 0.00028 0.00028 2.08975 A27 1.76510 -0.00001 0.00000 0.00017 0.00017 1.76528 A28 2.18390 0.00016 0.00000 0.00013 0.00013 2.18404 A29 2.00585 -0.00017 0.00000 -0.00011 -0.00011 2.00575 A30 1.46897 0.00016 0.00000 -0.00041 -0.00041 1.46856 A31 1.52971 0.00029 0.00000 0.00040 0.00040 1.53011 A32 2.07654 0.00018 0.00000 -0.00022 -0.00022 2.07632 A33 1.39289 0.00001 0.00000 -0.00054 -0.00054 1.39235 A34 0.72812 0.00010 0.00000 0.00000 0.00000 0.72812 A35 1.30754 -0.00030 0.00000 -0.00026 -0.00026 1.30727 A36 1.72112 0.00074 0.00000 0.00023 0.00023 1.72136 A37 0.72987 0.00004 0.00000 -0.00001 -0.00001 0.72986 A38 1.39808 0.00002 0.00000 -0.00067 -0.00067 1.39741 A39 1.54219 -0.00001 0.00000 0.00039 0.00039 1.54259 A40 2.14377 0.00076 0.00000 0.00019 0.00019 2.14396 A41 2.08214 0.00020 0.00000 -0.00036 -0.00036 2.08177 A42 1.47969 -0.00008 0.00000 -0.00039 -0.00039 1.47930 A43 2.01088 -0.00047 0.00000 -0.00011 -0.00011 2.01078 A44 2.09236 0.00074 0.00000 0.00035 0.00035 2.09272 A45 2.08781 -0.00067 0.00000 -0.00024 -0.00024 2.08757 A46 1.30716 -0.00049 0.00000 -0.00017 -0.00017 1.30698 A47 1.02421 -0.00097 0.00000 0.00012 0.00012 1.02433 A48 1.73181 -0.00124 0.00000 0.00002 0.00002 1.73182 A49 1.89433 0.00023 0.00000 0.00019 0.00019 1.89452 A50 0.95877 -0.00088 0.00000 0.00038 0.00038 0.95914 A51 1.91928 -0.00083 0.00000 0.00006 0.00006 1.91934 A52 1.51521 0.00002 0.00000 0.00017 0.00017 1.51539 A53 1.51370 0.00007 0.00000 0.00051 0.00051 1.51420 A54 1.88982 -0.00058 0.00000 -0.00002 -0.00002 1.88980 A55 2.04316 0.00060 0.00000 -0.00012 -0.00012 2.04304 A56 2.16187 -0.00117 0.00000 0.00012 0.00013 2.16200 A57 2.04387 0.00048 0.00000 -0.00001 -0.00001 2.04386 A58 0.72800 0.00003 0.00000 0.00010 0.00010 0.72810 A59 0.83400 -0.00015 0.00000 0.00015 0.00015 0.83415 A60 1.46890 0.00001 0.00000 -0.00018 -0.00018 1.46872 A61 2.07696 0.00014 0.00000 -0.00046 -0.00046 2.07651 A62 0.82076 -0.00060 0.00000 0.00001 0.00001 0.82076 A63 2.18375 0.00004 0.00000 0.00019 0.00019 2.18394 A64 1.53002 0.00037 0.00000 -0.00008 -0.00008 1.52994 A65 1.39325 -0.00010 0.00000 -0.00059 -0.00059 1.39266 A66 1.44132 0.00068 0.00000 0.00020 0.00019 1.44151 A67 2.25340 -0.00022 0.00000 -0.00006 -0.00006 2.25334 A68 2.08346 -0.00061 0.00000 -0.00006 -0.00006 2.08341 A69 2.08949 0.00077 0.00000 0.00029 0.00029 2.08978 A70 2.00575 -0.00035 0.00000 -0.00002 -0.00002 2.00573 D1 -2.91026 0.00066 0.00000 -0.00025 -0.00025 -2.91051 D2 0.51834 0.00088 0.00000 -0.00022 -0.00022 0.51812 D3 1.68261 0.00093 0.00000 -0.00075 -0.00075 1.68186 D4 -0.23833 -0.00043 0.00000 0.00026 0.00026 -0.23807 D5 -3.09292 -0.00021 0.00000 0.00029 0.00029 -3.09262 D6 -1.92865 -0.00016 0.00000 -0.00024 -0.00024 -1.92888 D7 2.03171 -0.00025 0.00000 0.00016 0.00016 2.03187 D8 -0.82288 -0.00003 0.00000 0.00019 0.00019 -0.82269 D9 0.34139 0.00002 0.00000 -0.00034 -0.00034 0.34105 D10 1.66667 -0.00043 0.00000 0.00008 0.00008 1.66675 D11 -1.18792 -0.00021 0.00000 0.00011 0.00011 -1.18781 D12 -0.02365 -0.00016 0.00000 -0.00042 -0.00042 -0.02407 D13 2.95902 0.00058 0.00000 -0.00037 -0.00037 2.95864 D14 2.10979 -0.00015 0.00000 0.00025 0.00025 2.11004 D15 -2.03140 -0.00001 0.00000 0.00020 0.00020 -2.03120 D16 0.84912 0.00070 0.00000 -0.00030 -0.00030 0.84882 D17 -0.00010 -0.00003 0.00000 0.00032 0.00032 0.00021 D18 2.14188 0.00011 0.00000 0.00027 0.00027 2.14216 D19 -2.71851 0.00049 0.00000 -0.00036 -0.00036 -2.71887 D20 2.71545 -0.00024 0.00000 0.00026 0.00026 2.71571 D21 -1.42575 -0.00009 0.00000 0.00022 0.00022 -1.42553 D22 2.54293 0.00030 0.00000 -0.00044 -0.00044 2.54249 D23 1.69370 -0.00043 0.00000 0.00018 0.00018 1.69389 D24 -2.44749 -0.00028 0.00000 0.00014 0.00014 -2.44736 D25 -0.96284 -0.00018 0.00000 -0.00020 -0.00020 -0.96304 D26 3.12358 -0.00012 0.00000 -0.00046 -0.00046 3.12311 D27 -0.51641 -0.00067 0.00000 -0.00055 -0.00055 -0.51695 D28 1.24945 -0.00035 0.00000 -0.00055 -0.00055 1.24891 D29 1.20742 -0.00011 0.00000 -0.00098 -0.00098 1.20644 D30 0.26914 0.00010 0.00000 -0.00045 -0.00046 0.26869 D31 2.91235 -0.00046 0.00000 -0.00054 -0.00054 2.91181 D32 -1.60498 -0.00013 0.00000 -0.00054 -0.00054 -1.60552 D33 -1.64701 0.00011 0.00000 -0.00097 -0.00097 -1.64799 D34 2.28740 -0.00002 0.00000 -0.00034 -0.00034 2.28705 D35 -1.35258 -0.00058 0.00000 -0.00043 -0.00043 -1.35301 D36 0.41327 -0.00025 0.00000 -0.00043 -0.00043 0.41285 D37 0.37124 -0.00001 0.00000 -0.00086 -0.00086 0.37038 D38 1.94187 0.00005 0.00000 -0.00038 -0.00038 1.94149 D39 -1.69811 -0.00051 0.00000 -0.00047 -0.00047 -1.69858 D40 0.06775 -0.00018 0.00000 -0.00047 -0.00047 0.06728 D41 0.02572 0.00006 0.00000 -0.00090 -0.00090 0.02481 D42 -1.10303 0.00071 0.00000 0.00069 0.00069 -1.10233 D43 3.12628 0.00027 0.00000 0.00057 0.00057 3.12684 D44 -1.16059 0.00069 0.00000 0.00037 0.00037 -1.16023 D45 -1.61666 0.00027 0.00000 0.00035 0.00035 -1.61632 D46 -2.43883 -0.00036 0.00000 0.00018 0.00018 -2.43865 D47 -1.42942 0.00006 0.00000 0.00023 0.00023 -1.42919 D48 2.12940 0.00026 0.00000 0.00021 0.00021 2.12961 D49 -2.02247 -0.00004 0.00000 0.00028 0.00028 -2.02219 D50 1.71488 -0.00061 0.00000 0.00027 0.00027 1.71515 D51 2.72429 -0.00019 0.00000 0.00032 0.00032 2.72462 D52 -0.00008 0.00000 0.00000 0.00030 0.00030 0.00022 D53 2.13124 -0.00030 0.00000 0.00038 0.00038 2.13162 D54 2.55386 0.00018 0.00000 -0.00034 -0.00034 2.55352 D55 -2.71991 0.00060 0.00000 -0.00029 -0.00029 -2.72020 D56 0.83890 0.00079 0.00000 -0.00031 -0.00031 0.83859 D57 2.97022 0.00050 0.00000 -0.00024 -0.00024 2.96998 D58 0.97928 -0.00026 0.00000 0.00017 0.00017 0.97945 D59 1.34895 0.00095 0.00000 0.00004 0.00004 1.34899 D60 -2.26985 0.00028 0.00000 -0.00007 -0.00007 -2.26993 D61 -0.56945 0.00047 0.00000 -0.00078 -0.00078 -0.57023 D62 -0.82901 0.00065 0.00000 0.00014 0.00014 -0.82887 D63 -0.92218 -0.00101 0.00000 0.00070 0.00070 -0.92148 D64 -1.16248 0.00067 0.00000 0.00029 0.00029 -1.16219 D65 -1.61008 0.00012 0.00000 0.00029 0.00029 -1.60979 D66 3.13017 0.00011 0.00000 0.00045 0.00045 3.13062 D67 -1.10227 0.00059 0.00000 0.00061 0.00061 -1.10166 D68 -0.81946 0.00052 0.00000 0.00011 0.00011 -0.81935 D69 -0.55550 0.00012 0.00000 -0.00080 -0.00080 -0.55630 D70 -2.27577 0.00041 0.00000 -0.00003 -0.00003 -2.27580 D71 1.31520 0.00152 0.00000 0.00001 0.00001 1.31521 D72 0.40443 -0.00006 0.00000 -0.00041 -0.00041 0.40402 D73 0.06316 0.00002 0.00000 -0.00041 -0.00041 0.06275 D74 -1.62718 0.00021 0.00000 -0.00060 -0.00060 -1.62778 D75 1.22739 -0.00005 0.00000 -0.00060 -0.00060 1.22679 D76 0.36540 0.00016 0.00000 -0.00083 -0.00083 0.36456 D77 0.02413 0.00024 0.00000 -0.00083 -0.00083 0.02330 D78 -1.66621 0.00043 0.00000 -0.00102 -0.00102 -1.66723 D79 1.18836 0.00017 0.00000 -0.00102 -0.00102 1.18734 D80 -1.34067 -0.00090 0.00000 -0.00031 -0.00031 -1.34098 D81 -1.68194 -0.00082 0.00000 -0.00031 -0.00031 -1.68224 D82 2.91091 -0.00064 0.00000 -0.00050 -0.00050 2.91041 D83 -0.51771 -0.00089 0.00000 -0.00049 -0.00049 -0.51820 D84 2.27005 0.00019 0.00000 -0.00031 -0.00031 2.26974 D85 1.92878 0.00027 0.00000 -0.00031 -0.00031 1.92847 D86 0.23844 0.00045 0.00000 -0.00050 -0.00050 0.23794 D87 3.09301 0.00020 0.00000 -0.00050 -0.00050 3.09251 D88 -0.02523 0.00000 0.00000 -0.00038 -0.00038 -0.02561 D89 0.34568 -0.00004 0.00000 -0.00034 -0.00034 0.34534 D90 -1.94155 -0.00001 0.00000 -0.00037 -0.00037 -1.94192 D91 1.69902 0.00050 0.00000 -0.00084 -0.00084 1.69818 D92 -1.20718 0.00019 0.00000 0.00023 0.00023 -1.20695 D93 -0.83626 0.00015 0.00000 0.00026 0.00026 -0.83600 D94 -3.12349 0.00018 0.00000 0.00023 0.00023 -3.12326 D95 0.51708 0.00070 0.00000 -0.00024 -0.00024 0.51684 D96 1.64728 -0.00005 0.00000 0.00021 0.00021 1.64750 D97 2.01820 -0.00009 0.00000 0.00025 0.00025 2.01845 D98 -0.26903 -0.00006 0.00000 0.00022 0.00022 -0.26881 D99 -2.91165 0.00046 0.00000 -0.00025 -0.00025 -2.91190 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001516 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-7.669721D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0731 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.074 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.3909 -DE/DX = -0.0034 ! ! R4 R(1,9) 3.3189 -DE/DX = -0.0073 ! ! R5 R(1,12) 2.7987 -DE/DX = -0.0027 ! ! R6 R(1,14) 2.1756 -DE/DX = -0.0008 ! ! R7 R(1,15) 2.5765 -DE/DX = -0.0001 ! ! R8 R(1,16) 2.4924 -DE/DX = -0.0004 ! ! R9 R(2,12) 2.88 -DE/DX = -0.0016 ! ! R10 R(2,14) 2.4964 -DE/DX = -0.0002 ! ! R11 R(3,14) 2.59 -DE/DX = -0.0005 ! ! R12 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R13 R(4,6) 1.39 -DE/DX = -0.0034 ! ! R14 R(4,10) 2.8794 -DE/DX = -0.0023 ! ! R15 R(4,14) 2.7522 -DE/DX = -0.0015 ! ! R16 R(4,16) 2.8296 -DE/DX = -0.0008 ! ! R17 R(6,7) 1.0743 -DE/DX = 0.0001 ! ! R18 R(6,8) 1.0732 -DE/DX = 0.0001 ! ! R19 R(6,9) 2.1754 -DE/DX = -0.0009 ! ! R20 R(6,10) 2.4959 -DE/DX = -0.0004 ! ! R21 R(6,11) 2.5898 -DE/DX = -0.0006 ! ! R22 R(6,14) 3.2393 -DE/DX = -0.0048 ! ! R23 R(7,9) 2.5763 -DE/DX = -0.0002 ! ! R24 R(8,9) 2.4917 -DE/DX = -0.0006 ! ! R25 R(8,12) 2.8286 -DE/DX = -0.0012 ! ! R26 R(9,10) 1.0731 -DE/DX = 0.0003 ! ! R27 R(9,11) 1.074 -DE/DX = 0.0004 ! ! R28 R(9,12) 1.3908 -DE/DX = -0.0038 ! ! R29 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3901 -DE/DX = -0.0028 ! ! R31 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0732 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 115.2103 -DE/DX = -0.0007 ! ! A2 A(2,1,4) 119.8841 -DE/DX = 0.0011 ! ! A3 A(2,1,15) 80.1127 -DE/DX = -0.0001 ! ! A4 A(2,1,16) 119.3069 -DE/DX = 0.0002 ! ! A5 A(3,1,4) 119.6145 -DE/DX = -0.0008 ! ! A6 A(3,1,12) 129.1661 -DE/DX = -0.0003 ! ! A7 A(3,1,15) 88.3803 -DE/DX = 0.0001 ! ! A8 A(3,1,16) 84.7801 -DE/DX = -0.0002 ! ! A9 A(4,1,12) 80.7709 -DE/DX = 0.0011 ! ! A10 A(4,1,15) 122.8275 -DE/DX = 0.0006 ! ! A11 A(12,1,15) 46.5414 -DE/DX = -0.0004 ! ! A12 A(12,1,16) 47.1853 -DE/DX = 0.0 ! ! A13 A(15,1,16) 41.8106 -DE/DX = 0.0 ! ! A14 A(1,4,5) 117.0572 -DE/DX = 0.0005 ! ! A15 A(1,4,6) 123.8634 -DE/DX = -0.0011 ! ! A16 A(1,4,10) 109.9681 -DE/DX = -0.0009 ! ! A17 A(5,4,6) 117.1147 -DE/DX = 0.0005 ! ! A18 A(5,4,10) 86.8163 -DE/DX = 0.0 ! ! A19 A(5,4,14) 108.8527 -DE/DX = 0.0001 ! ! A20 A(5,4,16) 86.7397 -DE/DX = 0.0 ! ! A21 A(6,4,14) 97.409 -DE/DX = -0.0007 ! ! A22 A(6,4,16) 108.2695 -DE/DX = -0.0004 ! ! A23 A(10,4,14) 58.6602 -DE/DX = -0.0009 ! ! A24 A(10,4,16) 54.9322 -DE/DX = -0.0009 ! ! A25 A(4,6,7) 119.3838 -DE/DX = -0.0006 ! ! A26 A(4,6,8) 119.7178 -DE/DX = 0.0006 ! ! A27 A(4,6,9) 101.1329 -DE/DX = 0.0 ! ! A28 A(4,6,11) 125.1284 -DE/DX = 0.0002 ! ! A29 A(7,6,8) 114.9268 -DE/DX = -0.0002 ! ! A30 A(7,6,10) 84.1657 -DE/DX = 0.0002 ! ! A31 A(7,6,11) 87.6459 -DE/DX = 0.0003 ! ! A32 A(8,6,10) 118.9771 -DE/DX = 0.0002 ! ! A33 A(8,6,11) 79.8065 -DE/DX = 0.0 ! ! A34 A(10,6,11) 41.718 -DE/DX = 0.0001 ! ! A35 A(6,8,12) 74.9163 -DE/DX = -0.0003 ! ! A36 A(6,9,12) 98.6131 -DE/DX = 0.0007 ! ! A37 A(7,9,8) 41.8186 -DE/DX = 0.0 ! ! A38 A(7,9,10) 80.1041 -DE/DX = 0.0 ! ! A39 A(7,9,11) 88.3611 -DE/DX = 0.0 ! ! A40 A(7,9,12) 122.8287 -DE/DX = 0.0008 ! ! A41 A(8,9,10) 119.2977 -DE/DX = 0.0002 ! ! A42 A(8,9,11) 84.7802 -DE/DX = -0.0001 ! ! A43 A(10,9,11) 115.2151 -DE/DX = -0.0005 ! ! A44 A(10,9,12) 119.8837 -DE/DX = 0.0007 ! ! A45 A(11,9,12) 119.6225 -DE/DX = -0.0007 ! ! A46 A(4,10,9) 74.8945 -DE/DX = -0.0005 ! ! A47 A(1,12,8) 58.6831 -DE/DX = -0.001 ! ! A48 A(1,12,9) 99.2252 -DE/DX = -0.0012 ! ! A49 A(1,12,13) 108.5369 -DE/DX = 0.0002 ! ! A50 A(2,12,8) 54.9332 -DE/DX = -0.0009 ! ! A51 A(2,12,9) 109.9668 -DE/DX = -0.0008 ! ! A52 A(2,12,13) 86.8153 -DE/DX = 0.0 ! ! A53 A(8,12,13) 86.7283 -DE/DX = 0.0001 ! ! A54 A(8,12,14) 108.2787 -DE/DX = -0.0006 ! ! A55 A(9,12,13) 117.0643 -DE/DX = 0.0006 ! ! A56 A(9,12,14) 123.8662 -DE/DX = -0.0012 ! ! A57 A(13,12,14) 117.1049 -DE/DX = 0.0005 ! ! A58 A(2,14,3) 41.7115 -DE/DX = 0.0 ! ! A59 A(2,14,4) 47.7845 -DE/DX = -0.0002 ! ! A60 A(2,14,15) 84.1617 -DE/DX = 0.0 ! ! A61 A(2,14,16) 119.0013 -DE/DX = 0.0001 ! ! A62 A(3,14,4) 47.0258 -DE/DX = -0.0006 ! ! A63 A(3,14,12) 125.1194 -DE/DX = 0.0 ! ! A64 A(3,14,15) 87.6636 -DE/DX = 0.0004 ! ! A65 A(3,14,16) 79.8276 -DE/DX = -0.0001 ! ! A66 A(4,14,12) 82.5813 -DE/DX = 0.0007 ! ! A67 A(4,14,15) 129.1103 -DE/DX = -0.0002 ! ! A68 A(12,14,15) 119.3737 -DE/DX = -0.0006 ! ! A69 A(12,14,16) 119.7192 -DE/DX = 0.0008 ! ! A70 A(15,14,16) 114.9212 -DE/DX = -0.0004 ! ! D1 D(2,1,4,5) -166.7454 -DE/DX = 0.0007 ! ! D2 D(2,1,4,6) 29.6988 -DE/DX = 0.0009 ! ! D3 D(2,1,4,10) 96.4065 -DE/DX = 0.0009 ! ! D4 D(3,1,4,5) -13.6553 -DE/DX = -0.0004 ! ! D5 D(3,1,4,6) -177.211 -DE/DX = -0.0002 ! ! D6 D(3,1,4,10) -110.5033 -DE/DX = -0.0002 ! ! D7 D(12,1,4,5) 116.4083 -DE/DX = -0.0002 ! ! D8 D(12,1,4,6) -47.1474 -DE/DX = 0.0 ! ! D9 D(12,1,4,10) 19.5603 -DE/DX = 0.0 ! ! D10 D(15,1,4,5) 95.493 -DE/DX = -0.0004 ! ! D11 D(15,1,4,6) -68.0628 -DE/DX = -0.0002 ! ! D12 D(15,1,4,10) -1.3551 -DE/DX = -0.0002 ! ! D13 D(3,1,12,8) 169.5393 -DE/DX = 0.0006 ! ! D14 D(3,1,12,9) 120.8822 -DE/DX = -0.0002 ! ! D15 D(3,1,12,13) -116.3909 -DE/DX = 0.0 ! ! D16 D(4,1,12,8) 48.6511 -DE/DX = 0.0007 ! ! D17 D(4,1,12,9) -0.0059 -DE/DX = 0.0 ! ! D18 D(4,1,12,13) 122.721 -DE/DX = 0.0001 ! ! D19 D(15,1,12,8) -155.7592 -DE/DX = 0.0005 ! ! D20 D(15,1,12,9) 155.5838 -DE/DX = -0.0002 ! ! D21 D(15,1,12,13) -81.6894 -DE/DX = -0.0001 ! ! D22 D(16,1,12,8) 145.6991 -DE/DX = 0.0003 ! ! D23 D(16,1,12,9) 97.0421 -DE/DX = -0.0004 ! ! D24 D(16,1,12,13) -140.2311 -DE/DX = -0.0003 ! ! D25 D(1,2,12,14) -55.1667 -DE/DX = -0.0002 ! ! D26 D(1,4,6,7) 178.9678 -DE/DX = -0.0001 ! ! D27 D(1,4,6,8) -29.5879 -DE/DX = -0.0007 ! ! D28 D(1,4,6,9) 71.5884 -DE/DX = -0.0004 ! ! D29 D(1,4,6,11) 69.1803 -DE/DX = -0.0001 ! ! D30 D(5,4,6,7) 15.4207 -DE/DX = 0.0001 ! ! D31 D(5,4,6,8) 166.8651 -DE/DX = -0.0005 ! ! D32 D(5,4,6,9) -91.9587 -DE/DX = -0.0001 ! ! D33 D(5,4,6,11) -94.3668 -DE/DX = 0.0001 ! ! D34 D(14,4,6,7) 131.0582 -DE/DX = 0.0 ! ! D35 D(14,4,6,8) -77.4974 -DE/DX = -0.0006 ! ! D36 D(14,4,6,9) 23.6788 -DE/DX = -0.0003 ! ! D37 D(14,4,6,11) 21.2707 -DE/DX = 0.0 ! ! D38 D(16,4,6,7) 111.261 -DE/DX = 0.0 ! ! D39 D(16,4,6,8) -97.2946 -DE/DX = -0.0005 ! ! D40 D(16,4,6,9) 3.8816 -DE/DX = -0.0002 ! ! D41 D(16,4,6,11) 1.4735 -DE/DX = 0.0001 ! ! D42 D(1,4,10,9) -63.1987 -DE/DX = 0.0007 ! ! D43 D(5,4,10,9) 179.1225 -DE/DX = 0.0003 ! ! D44 D(14,4,10,9) -66.4971 -DE/DX = 0.0007 ! ! D45 D(16,4,10,9) -92.6279 -DE/DX = 0.0003 ! ! D46 D(5,4,14,2) -139.7345 -DE/DX = -0.0004 ! ! D47 D(5,4,14,3) -81.8995 -DE/DX = 0.0001 ! ! D48 D(5,4,14,12) 122.0055 -DE/DX = 0.0003 ! ! D49 D(5,4,14,15) -115.8791 -DE/DX = 0.0 ! ! D50 D(6,4,14,2) 98.2555 -DE/DX = -0.0006 ! ! D51 D(6,4,14,3) 156.0906 -DE/DX = -0.0002 ! ! D52 D(6,4,14,12) -0.0045 -DE/DX = 0.0 ! ! D53 D(6,4,14,15) 122.111 -DE/DX = -0.0003 ! ! D54 D(10,4,14,2) 146.3254 -DE/DX = 0.0002 ! ! D55 D(10,4,14,3) -155.8395 -DE/DX = 0.0006 ! ! D56 D(10,4,14,12) 48.0654 -DE/DX = 0.0008 ! ! D57 D(10,4,14,15) 170.1808 -DE/DX = 0.0005 ! ! D58 D(14,4,16,1) 56.1088 -DE/DX = -0.0003 ! ! D59 D(4,6,8,12) 77.2891 -DE/DX = 0.0009 ! ! D60 D(7,6,8,12) -130.053 -DE/DX = 0.0003 ! ! D61 D(10,6,8,12) -32.6273 -DE/DX = 0.0005 ! ! D62 D(11,6,8,12) -47.4988 -DE/DX = 0.0007 ! ! D63 D(4,6,9,12) -52.8371 -DE/DX = -0.001 ! ! D64 D(6,8,12,1) -66.6054 -DE/DX = 0.0007 ! ! D65 D(6,8,12,2) -92.251 -DE/DX = 0.0001 ! ! D66 D(6,8,12,13) 179.3455 -DE/DX = 0.0001 ! ! D67 D(6,8,12,14) -63.1554 -DE/DX = 0.0006 ! ! D68 D(7,9,10,4) -46.9516 -DE/DX = 0.0005 ! ! D69 D(8,9,10,4) -31.8277 -DE/DX = 0.0001 ! ! D70 D(11,9,10,4) -130.3919 -DE/DX = 0.0004 ! ! D71 D(12,9,10,4) 75.3557 -DE/DX = 0.0015 ! ! D72 D(6,9,12,1) 23.172 -DE/DX = -0.0001 ! ! D73 D(6,9,12,2) 3.6188 -DE/DX = 0.0 ! ! D74 D(6,9,12,13) -93.2303 -DE/DX = 0.0002 ! ! D75 D(6,9,12,14) 70.3243 -DE/DX = 0.0 ! ! D76 D(7,9,12,1) 20.9357 -DE/DX = 0.0002 ! ! D77 D(7,9,12,2) 1.3825 -DE/DX = 0.0002 ! ! D78 D(7,9,12,13) -95.4666 -DE/DX = 0.0004 ! ! D79 D(7,9,12,14) 68.088 -DE/DX = 0.0002 ! ! D80 D(10,9,12,1) -76.8147 -DE/DX = -0.0009 ! ! D81 D(10,9,12,2) -96.3679 -DE/DX = -0.0008 ! ! D82 D(10,9,12,13) 166.783 -DE/DX = -0.0006 ! ! D83 D(10,9,12,14) -29.6624 -DE/DX = -0.0009 ! ! D84 D(11,9,12,1) 130.0641 -DE/DX = 0.0002 ! ! D85 D(11,9,12,2) 110.5109 -DE/DX = 0.0003 ! ! D86 D(11,9,12,13) 13.6618 -DE/DX = 0.0005 ! ! D87 D(11,9,12,14) 177.2164 -DE/DX = 0.0002 ! ! D88 D(8,12,14,3) -1.4458 -DE/DX = 0.0 ! ! D89 D(8,12,14,4) 19.8061 -DE/DX = 0.0 ! ! D90 D(8,12,14,15) -111.2424 -DE/DX = 0.0 ! ! D91 D(8,12,14,16) 97.3468 -DE/DX = 0.0005 ! ! D92 D(9,12,14,3) -69.1662 -DE/DX = 0.0002 ! ! D93 D(9,12,14,4) -47.9143 -DE/DX = 0.0002 ! ! D94 D(9,12,14,15) -178.9628 -DE/DX = 0.0002 ! ! D95 D(9,12,14,16) 29.6264 -DE/DX = 0.0007 ! ! D96 D(13,12,14,3) 94.3822 -DE/DX = 0.0 ! ! D97 D(13,12,14,4) 115.6342 -DE/DX = -0.0001 ! ! D98 D(13,12,14,15) -15.4143 -DE/DX = -0.0001 ! ! D99 D(13,12,14,16) -166.8251 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425750 -2.078644 0.237720 2 1 0 -0.656996 -3.126535 0.238298 3 1 0 -0.705737 -1.548878 -0.653598 4 6 0 -0.322951 -1.390977 1.442365 5 1 0 -0.308937 -0.315394 1.392736 6 6 0 0.085655 -1.975491 2.635435 7 1 0 0.155300 -1.371904 3.521398 8 1 0 -0.107246 -3.016448 2.811325 9 6 0 2.205386 -2.277527 2.250850 10 1 0 2.436123 -1.229554 2.250121 11 1 0 2.485352 -2.807049 3.142305 12 6 0 2.102619 -2.965296 1.046369 13 1 0 2.088497 -4.040878 1.096005 14 6 0 1.694109 -2.380927 -0.146912 15 1 0 1.624472 -2.984845 -1.032673 16 1 0 1.887631 -1.340136 -0.323259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073103 0.000000 3 H 1.074008 1.812969 0.000000 4 C 1.390908 2.138581 2.136474 0.000000 5 H 2.111104 3.058822 2.422069 1.076818 0.000000 6 C 2.453816 2.760923 3.409698 1.389975 2.110906 7 H 3.408760 3.810158 4.266533 2.133416 2.421349 8 H 2.757601 2.633403 3.810203 2.136056 3.057575 9 C 3.318904 3.600613 4.176289 2.798590 3.302749 10 H 3.600143 4.148898 4.290086 2.879412 3.017640 11 H 4.176327 4.290650 5.116144 3.575139 4.132479 12 C 2.798699 2.880009 3.575331 2.918679 3.599661 13 H 3.302795 3.018181 4.132665 3.599587 4.440155 14 C 2.175574 2.496400 2.590038 2.752151 3.263302 15 H 2.576530 2.615443 2.763254 3.529687 4.092267 16 H 2.492354 3.159382 2.622643 2.829609 2.969790 6 7 8 9 10 6 C 0.000000 7 H 1.074290 0.000000 8 H 1.073191 1.810430 0.000000 9 C 2.175406 2.576296 2.491667 0.000000 10 H 2.495914 2.615065 3.158586 1.073074 0.000000 11 H 2.589778 2.762697 2.622014 1.073995 1.812983 12 C 2.751906 3.529408 2.828638 1.390814 2.138468 13 H 3.262981 4.091847 2.968681 2.111099 3.058819 14 C 3.239283 4.103969 3.521354 2.453846 2.760799 15 H 4.103872 5.049714 4.216180 3.408708 3.810061 16 H 3.522025 4.217034 4.076172 2.757845 2.633506 11 12 13 14 15 11 H 0.000000 12 C 2.136463 0.000000 13 H 2.422225 1.076820 0.000000 14 C 3.409779 1.390067 2.110881 0.000000 15 H 4.266518 2.133407 2.421115 1.074309 0.000000 16 H 3.810412 2.136175 3.057558 1.073217 1.810411 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 1.267305 -1.042456 -0.247207 2 1 0 1.118302 -1.164511 -1.302882 3 1 0 1.714310 -1.881918 0.251775 4 6 0 1.411318 0.232626 0.289499 5 1 0 1.773545 0.300140 1.301315 6 6 0 0.824763 1.371122 -0.250695 7 1 0 0.970408 2.319220 0.233036 8 1 0 0.642298 1.425511 -1.306862 9 6 0 -1.267211 1.042445 0.247306 10 1 0 -1.117703 1.164339 1.302899 11 1 0 -1.714111 1.882069 -0.251471 12 6 0 -1.411290 -0.232483 -0.289501 13 1 0 -1.773414 -0.299995 -1.301355 14 6 0 -0.824876 -1.371201 0.250615 15 1 0 -0.970643 -2.319134 -0.233446 16 1 0 -0.643050 -1.426037 1.306895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4779603 3.7213231 2.3214779 ********************************************************************** 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 -- -11.17318 -11.17289 -11.17028 -11.17019 -11.15406 Alpha occ. eigenvalues -- -11.15401 -1.08613 -1.03366 -0.94305 -0.87968 Alpha occ. eigenvalues -- -0.75899 -0.74547 -0.65013 -0.63503 -0.60400 Alpha occ. eigenvalues -- -0.57809 -0.53203 -0.51423 -0.50149 -0.49512 Alpha occ. eigenvalues -- -0.47600 -0.30671 -0.29671 Alpha virt. eigenvalues -- 0.16033 0.16534 0.28044 0.28620 0.31030 Alpha virt. eigenvalues -- 0.32369 0.33006 0.33254 0.37427 0.38196 Alpha virt. eigenvalues -- 0.38409 0.38667 0.41736 0.53580 0.53798 Alpha virt. eigenvalues -- 0.57592 0.58678 0.86845 0.87586 0.89347 Alpha virt. eigenvalues -- 0.93975 0.98142 0.99340 1.06365 1.06473 Alpha virt. eigenvalues -- 1.06859 1.08245 1.12076 1.13587 1.18527 Alpha virt. eigenvalues -- 1.24367 1.29323 1.30363 1.31243 1.33849 Alpha virt. eigenvalues -- 1.34865 1.38054 1.40417 1.41101 1.42985 Alpha virt. eigenvalues -- 1.45897 1.48956 1.61464 1.64018 1.65251 Alpha virt. eigenvalues -- 1.76486 1.87282 1.97661 2.22790 2.27705 Alpha virt. eigenvalues -- 2.63988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303633 0.394984 0.388825 0.441022 -0.043308 -0.095508 2 H 0.394984 0.468764 -0.023610 -0.049757 0.002236 0.000729 3 H 0.388825 -0.023610 0.469484 -0.045851 -0.002176 0.002773 4 C 0.441022 -0.049757 -0.045851 5.268701 0.405682 0.443544 5 H -0.043308 0.002236 -0.002176 0.405682 0.471412 -0.043034 6 C -0.095508 0.000729 0.002773 0.443544 -0.043034 5.308441 7 H 0.002822 -0.000028 -0.000054 -0.045974 -0.002263 0.389110 8 H 0.000682 0.001600 -0.000024 -0.050411 0.002272 0.395652 9 C -0.014419 0.000264 0.000102 -0.035678 0.000190 0.095792 10 H 0.000265 0.000000 -0.000004 -0.003558 0.000272 -0.012732 11 H 0.000102 -0.000004 0.000000 0.000599 -0.000007 -0.006364 12 C -0.035662 -0.003554 0.000598 -0.043695 0.000039 -0.041395 13 H 0.000193 0.000271 -0.000007 0.000039 0.000003 0.000248 14 C 0.095921 -0.012716 -0.006359 -0.041362 0.000251 -0.017463 15 H -0.007057 -0.000319 -0.000070 0.000643 -0.000009 0.000148 16 H -0.013066 0.000568 -0.000248 -0.004137 0.000287 0.000365 7 8 9 10 11 12 1 C 0.002822 0.000682 -0.014419 0.000265 0.000102 -0.035662 2 H -0.000028 0.001600 0.000264 0.000000 -0.000004 -0.003554 3 H -0.000054 -0.000024 0.000102 -0.000004 0.000000 0.000598 4 C -0.045974 -0.050411 -0.035678 -0.003558 0.000599 -0.043695 5 H -0.002263 0.002272 0.000190 0.000272 -0.000007 0.000039 6 C 0.389110 0.395652 0.095792 -0.012732 -0.006364 -0.041395 7 H 0.471321 -0.023901 -0.007061 -0.000320 -0.000070 0.000643 8 H -0.023901 0.471848 -0.013095 0.000570 -0.000250 -0.004148 9 C -0.007061 -0.013095 5.303819 0.394996 0.388833 0.441067 10 H -0.000320 0.000570 0.394996 0.468726 -0.023600 -0.049763 11 H -0.000070 -0.000250 0.388833 -0.023600 0.469443 -0.045846 12 C 0.000643 -0.004148 0.441067 -0.049763 -0.045846 5.268714 13 H -0.000009 0.000288 -0.043309 0.002236 -0.002174 0.405683 14 C 0.000147 0.000366 -0.095500 0.000730 0.002772 0.443496 15 H 0.000000 -0.000006 0.002824 -0.000028 -0.000054 -0.045986 16 H -0.000006 0.000001 0.000680 0.001600 -0.000024 -0.050402 13 14 15 16 1 C 0.000193 0.095921 -0.007057 -0.013066 2 H 0.000271 -0.012716 -0.000319 0.000568 3 H -0.000007 -0.006359 -0.000070 -0.000248 4 C 0.000039 -0.041362 0.000643 -0.004137 5 H 0.000003 0.000251 -0.000009 0.000287 6 C 0.000248 -0.017463 0.000148 0.000365 7 H -0.000009 0.000147 0.000000 -0.000006 8 H 0.000288 0.000366 -0.000006 0.000001 9 C -0.043309 -0.095500 0.002824 0.000680 10 H 0.002236 0.000730 -0.000028 0.001600 11 H -0.002174 0.002772 -0.000054 -0.000024 12 C 0.405683 0.443496 -0.045986 -0.050402 13 H 0.471420 -0.043040 -0.002266 0.002272 14 C -0.043040 5.308268 0.389102 0.395635 15 H -0.002266 0.389102 0.471375 -0.023912 16 H 0.002272 0.395635 -0.023912 0.471877 Mulliken atomic charges: 1 1 C -0.419429 2 H 0.220571 3 H 0.216620 4 C -0.239805 5 H 0.208154 6 C -0.420303 7 H 0.215643 8 H 0.218555 9 C -0.419504 10 H 0.220610 11 H 0.216643 12 C -0.239791 13 H 0.208152 14 C -0.420248 15 H 0.215619 16 H 0.218512 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017763 4 C -0.031651 6 C 0.013895 9 C 0.017748 12 C -0.031638 14 C 0.013883 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 595.9875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7813 YY= -35.7331 ZZ= -36.7432 XY= -1.6231 XZ= 1.8769 YZ= 0.3612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0288 YY= 3.0194 ZZ= 2.0093 XY= -1.6231 XZ= 1.8769 YZ= 0.3612 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0022 YYY= 0.0039 ZZZ= 0.0001 XYY= -0.0017 XXY= -0.0027 XXZ= 0.0003 XZZ= -0.0003 YZZ= -0.0016 YYZ= 0.0007 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.1475 YYYY= -315.9346 ZZZZ= -86.3564 XXXY= -11.6042 XXXZ= 13.1862 YYYX= -3.6615 YYYZ= 2.1653 ZZZX= 2.2593 ZZZY= 0.5817 XXYY= -117.8813 XXZZ= -78.1179 YYZZ= -69.3659 XXYZ= 0.8013 YYXZ= 4.2902 ZZXY= -0.6622 N-N= 2.273135396225D+02 E-N=-9.928263138821D+02 KE= 2.310312030629D+02 1|1|UNPC-CHWS-269|FTS|RHF|3-21G|C6H10|RG2010|07-Mar-2013|0||# opt=(cal cfc,ts,modredundant) freq hf/3-21g geom=connectivity||FrozenCoorOpt+Fr eq||0,1|C,-0.4257502469,-2.0786444309,0.2377199819|H,-0.6569962116,-3. 1265350914,0.2382980589|H,-0.705736688,-1.5488776089,-0.6535982343|C,- 0.3229506956,-1.3909765227,1.4423653276|H,-0.3089368377,-0.3153935908, 1.3927364946|C,0.0856552835,-1.9754909689,2.6354347526|H,0.1552998658, -1.371904151,3.5213983972|H,-0.1072462532,-3.0164478707,2.8113252924|C ,2.2053860342,-2.2775272945,2.2508504478|H,2.4361232465,-1.2295542392, 2.2501210469|H,2.4853516308,-2.8070490775,3.1423054126|C,2.1026191125, -2.965296151,1.0463689624|H,2.0884965809,-4.0408784881,1.096004621|C,1 .6941092161,-2.3809274818,-0.1469116301|H,1.6244715501,-2.9848451197,- 1.0326734194|H,1.8876314426,-1.3401364329,-0.3232589621||Version=EM64W -G09RevC.01|State=1-A|HF=-231.615133|RMSD=2.901e-009|RMSF=4.328e-003|D ipole=0.0000365,-0.0000143,0.0000853|Quadrupole=-3.9074724,1.7349954,2 .172477,0.7915049,1.397302,-0.1491493|PG=C01 [X(C6H10)]||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 13:58:52 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\Chair and Boat\Chair_TS_Frozen_Coord.chk ------------------ FrozenCoorOpt+Freq ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4257502469,-2.0786444309,0.2377199819 H,0,-0.6569962116,-3.1265350914,0.2382980589 H,0,-0.705736688,-1.5488776089,-0.6535982343 C,0,-0.3229506956,-1.3909765227,1.4423653276 H,0,-0.3089368377,-0.3153935908,1.3927364946 C,0,0.0856552835,-1.9754909689,2.6354347526 H,0,0.1552998658,-1.371904151,3.5213983972 H,0,-0.1072462532,-3.0164478707,2.8113252924 C,0,2.2053860342,-2.2775272945,2.2508504478 H,0,2.4361232465,-1.2295542392,2.2501210469 H,0,2.4853516308,-2.8070490775,3.1423054126 C,0,2.1026191125,-2.965296151,1.0463689624 H,0,2.0884965809,-4.0408784881,1.096004621 C,0,1.6941092161,-2.3809274818,-0.1469116301 H,0,1.6244715501,-2.9848451197,-1.0326734194 H,0,1.8876314426,-1.3401364329,-0.3232589621 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0731 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3909 calculate D2E/DX2 analytically ! ! R4 R(1,9) 3.3189 frozen, calculate D2E/DX2 analyt! ! R5 R(1,12) 2.7987 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.1756 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.5765 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.4924 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.88 calculate D2E/DX2 analytically ! ! R10 R(2,14) 2.4964 calculate D2E/DX2 analytically ! ! R11 R(3,14) 2.59 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.0768 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.39 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.8794 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.7522 calculate D2E/DX2 analytically ! ! R16 R(4,16) 2.8296 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0732 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.1754 calculate D2E/DX2 analytically ! ! R20 R(6,10) 2.4959 calculate D2E/DX2 analytically ! ! R21 R(6,11) 2.5898 calculate D2E/DX2 analytically ! ! R22 R(6,14) 3.2393 frozen, calculate D2E/DX2 analyt! ! R23 R(7,9) 2.5763 calculate D2E/DX2 analytically ! ! R24 R(8,9) 2.4917 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.8286 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0731 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.074 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.3908 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.0768 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.3901 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.0732 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.2103 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.8841 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 80.1127 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 119.3069 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.6145 calculate D2E/DX2 analytically ! ! A6 A(3,1,12) 129.1661 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 88.3803 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 84.7801 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 80.7709 calculate D2E/DX2 analytically ! ! A10 A(4,1,15) 122.8275 calculate D2E/DX2 analytically ! ! A11 A(12,1,15) 46.5414 calculate D2E/DX2 analytically ! ! A12 A(12,1,16) 47.1853 calculate D2E/DX2 analytically ! ! A13 A(15,1,16) 41.8106 calculate D2E/DX2 analytically ! ! A14 A(1,4,5) 117.0572 calculate D2E/DX2 analytically ! ! A15 A(1,4,6) 123.8634 calculate D2E/DX2 analytically ! ! A16 A(1,4,10) 109.9681 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 117.1147 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 86.8163 calculate D2E/DX2 analytically ! ! A19 A(5,4,14) 108.8527 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 86.7397 calculate D2E/DX2 analytically ! ! A21 A(6,4,14) 97.409 calculate D2E/DX2 analytically ! ! A22 A(6,4,16) 108.2695 calculate D2E/DX2 analytically ! ! A23 A(10,4,14) 58.6602 calculate D2E/DX2 analytically ! ! A24 A(10,4,16) 54.9322 calculate D2E/DX2 analytically ! ! A25 A(4,6,7) 119.3838 calculate D2E/DX2 analytically ! ! A26 A(4,6,8) 119.7178 calculate D2E/DX2 analytically ! ! A27 A(4,6,9) 101.1329 calculate D2E/DX2 analytically ! ! A28 A(4,6,11) 125.1284 calculate D2E/DX2 analytically ! ! A29 A(7,6,8) 114.9268 calculate D2E/DX2 analytically ! ! A30 A(7,6,10) 84.1657 calculate D2E/DX2 analytically ! ! A31 A(7,6,11) 87.6459 calculate D2E/DX2 analytically ! ! A32 A(8,6,10) 118.9771 calculate D2E/DX2 analytically ! ! A33 A(8,6,11) 79.8065 calculate D2E/DX2 analytically ! ! A34 A(10,6,11) 41.718 calculate D2E/DX2 analytically ! ! A35 A(6,8,12) 74.9163 calculate D2E/DX2 analytically ! ! A36 A(6,9,12) 98.6131 calculate D2E/DX2 analytically ! ! A37 A(7,9,8) 41.8186 calculate D2E/DX2 analytically ! ! A38 A(7,9,10) 80.1041 calculate D2E/DX2 analytically ! ! A39 A(7,9,11) 88.3611 calculate D2E/DX2 analytically ! ! A40 A(7,9,12) 122.8287 calculate D2E/DX2 analytically ! ! A41 A(8,9,10) 119.2977 calculate D2E/DX2 analytically ! ! A42 A(8,9,11) 84.7802 calculate D2E/DX2 analytically ! ! A43 A(10,9,11) 115.2151 calculate D2E/DX2 analytically ! ! A44 A(10,9,12) 119.8837 calculate D2E/DX2 analytically ! ! A45 A(11,9,12) 119.6225 calculate D2E/DX2 analytically ! ! A46 A(4,10,9) 74.8945 calculate D2E/DX2 analytically ! ! A47 A(1,12,8) 58.6831 calculate D2E/DX2 analytically ! ! A48 A(1,12,9) 99.2252 calculate D2E/DX2 analytically ! ! A49 A(1,12,13) 108.5369 calculate D2E/DX2 analytically ! ! A50 A(2,12,8) 54.9332 calculate D2E/DX2 analytically ! ! A51 A(2,12,9) 109.9668 calculate D2E/DX2 analytically ! ! A52 A(2,12,13) 86.8153 calculate D2E/DX2 analytically ! ! A53 A(8,12,13) 86.7283 calculate D2E/DX2 analytically ! ! A54 A(8,12,14) 108.2787 calculate D2E/DX2 analytically ! ! A55 A(9,12,13) 117.0643 calculate D2E/DX2 analytically ! ! A56 A(9,12,14) 123.8662 calculate D2E/DX2 analytically ! ! A57 A(13,12,14) 117.1049 calculate D2E/DX2 analytically ! ! A58 A(2,14,3) 41.7115 calculate D2E/DX2 analytically ! ! A59 A(2,14,4) 47.7845 calculate D2E/DX2 analytically ! ! A60 A(2,14,15) 84.1617 calculate D2E/DX2 analytically ! ! A61 A(2,14,16) 119.0013 calculate D2E/DX2 analytically ! ! A62 A(3,14,4) 47.0258 calculate D2E/DX2 analytically ! ! A63 A(3,14,12) 125.1194 calculate D2E/DX2 analytically ! ! A64 A(3,14,15) 87.6636 calculate D2E/DX2 analytically ! ! A65 A(3,14,16) 79.8276 calculate D2E/DX2 analytically ! ! A66 A(4,14,12) 82.5813 calculate D2E/DX2 analytically ! ! A67 A(4,14,15) 129.1103 calculate D2E/DX2 analytically ! ! A68 A(12,14,15) 119.3737 calculate D2E/DX2 analytically ! ! A69 A(12,14,16) 119.7192 calculate D2E/DX2 analytically ! ! A70 A(15,14,16) 114.9212 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -166.7454 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 29.6988 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,10) 96.4065 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -13.6553 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -177.211 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,10) -110.5033 calculate D2E/DX2 analytically ! ! D7 D(12,1,4,5) 116.4083 calculate D2E/DX2 analytically ! ! D8 D(12,1,4,6) -47.1474 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,10) 19.5603 calculate D2E/DX2 analytically ! ! D10 D(15,1,4,5) 95.493 calculate D2E/DX2 analytically ! ! D11 D(15,1,4,6) -68.0628 calculate D2E/DX2 analytically ! ! D12 D(15,1,4,10) -1.3551 calculate D2E/DX2 analytically ! ! D13 D(3,1,12,8) 169.5393 calculate D2E/DX2 analytically ! ! D14 D(3,1,12,9) 120.8822 calculate D2E/DX2 analytically ! ! D15 D(3,1,12,13) -116.3909 calculate D2E/DX2 analytically ! ! D16 D(4,1,12,8) 48.6511 calculate D2E/DX2 analytically ! ! D17 D(4,1,12,9) -0.0059 calculate D2E/DX2 analytically ! ! D18 D(4,1,12,13) 122.721 calculate D2E/DX2 analytically ! ! D19 D(15,1,12,8) -155.7592 calculate D2E/DX2 analytically ! ! D20 D(15,1,12,9) 155.5838 calculate D2E/DX2 analytically ! ! D21 D(15,1,12,13) -81.6894 calculate D2E/DX2 analytically ! ! D22 D(16,1,12,8) 145.6991 calculate D2E/DX2 analytically ! ! D23 D(16,1,12,9) 97.0421 calculate D2E/DX2 analytically ! ! D24 D(16,1,12,13) -140.2311 calculate D2E/DX2 analytically ! ! D25 D(1,2,12,14) -55.1667 calculate D2E/DX2 analytically ! ! D26 D(1,4,6,7) 178.9678 calculate D2E/DX2 analytically ! ! D27 D(1,4,6,8) -29.5879 calculate D2E/DX2 analytically ! ! D28 D(1,4,6,9) 71.5884 calculate D2E/DX2 analytically ! ! D29 D(1,4,6,11) 69.1803 calculate D2E/DX2 analytically ! ! D30 D(5,4,6,7) 15.4207 calculate D2E/DX2 analytically ! ! D31 D(5,4,6,8) 166.8651 calculate D2E/DX2 analytically ! ! D32 D(5,4,6,9) -91.9587 calculate D2E/DX2 analytically ! ! D33 D(5,4,6,11) -94.3668 calculate D2E/DX2 analytically ! ! D34 D(14,4,6,7) 131.0582 calculate D2E/DX2 analytically ! ! D35 D(14,4,6,8) -77.4974 calculate D2E/DX2 analytically ! ! D36 D(14,4,6,9) 23.6788 calculate D2E/DX2 analytically ! ! D37 D(14,4,6,11) 21.2707 calculate D2E/DX2 analytically ! ! D38 D(16,4,6,7) 111.261 calculate D2E/DX2 analytically ! ! D39 D(16,4,6,8) -97.2946 calculate D2E/DX2 analytically ! ! D40 D(16,4,6,9) 3.8816 calculate D2E/DX2 analytically ! ! D41 D(16,4,6,11) 1.4735 calculate D2E/DX2 analytically ! ! D42 D(1,4,10,9) -63.1987 calculate D2E/DX2 analytically ! ! D43 D(5,4,10,9) 179.1225 calculate D2E/DX2 analytically ! ! D44 D(14,4,10,9) -66.4971 calculate D2E/DX2 analytically ! ! D45 D(16,4,10,9) -92.6279 calculate D2E/DX2 analytically ! ! D46 D(5,4,14,2) -139.7345 calculate D2E/DX2 analytically ! ! D47 D(5,4,14,3) -81.8995 calculate D2E/DX2 analytically ! ! D48 D(5,4,14,12) 122.0055 calculate D2E/DX2 analytically ! ! D49 D(5,4,14,15) -115.8791 calculate D2E/DX2 analytically ! ! D50 D(6,4,14,2) 98.2555 calculate D2E/DX2 analytically ! ! D51 D(6,4,14,3) 156.0906 calculate D2E/DX2 analytically ! ! D52 D(6,4,14,12) -0.0045 calculate D2E/DX2 analytically ! ! D53 D(6,4,14,15) 122.111 calculate D2E/DX2 analytically ! ! D54 D(10,4,14,2) 146.3254 calculate D2E/DX2 analytically ! ! D55 D(10,4,14,3) -155.8395 calculate D2E/DX2 analytically ! ! D56 D(10,4,14,12) 48.0654 calculate D2E/DX2 analytically ! ! D57 D(10,4,14,15) 170.1808 calculate D2E/DX2 analytically ! ! D58 D(14,4,16,1) 56.1088 calculate D2E/DX2 analytically ! ! D59 D(4,6,8,12) 77.2891 calculate D2E/DX2 analytically ! ! D60 D(7,6,8,12) -130.053 calculate D2E/DX2 analytically ! ! D61 D(10,6,8,12) -32.6273 calculate D2E/DX2 analytically ! ! D62 D(11,6,8,12) -47.4988 calculate D2E/DX2 analytically ! ! D63 D(4,6,9,12) -52.8371 calculate D2E/DX2 analytically ! ! D64 D(6,8,12,1) -66.6054 calculate D2E/DX2 analytically ! ! D65 D(6,8,12,2) -92.251 calculate D2E/DX2 analytically ! ! D66 D(6,8,12,13) 179.3455 calculate D2E/DX2 analytically ! ! D67 D(6,8,12,14) -63.1554 calculate D2E/DX2 analytically ! ! D68 D(7,9,10,4) -46.9516 calculate D2E/DX2 analytically ! ! D69 D(8,9,10,4) -31.8277 calculate D2E/DX2 analytically ! ! D70 D(11,9,10,4) -130.3919 calculate D2E/DX2 analytically ! ! D71 D(12,9,10,4) 75.3557 calculate D2E/DX2 analytically ! ! D72 D(6,9,12,1) 23.172 calculate D2E/DX2 analytically ! ! D73 D(6,9,12,2) 3.6188 calculate D2E/DX2 analytically ! ! D74 D(6,9,12,13) -93.2303 calculate D2E/DX2 analytically ! ! D75 D(6,9,12,14) 70.3243 calculate D2E/DX2 analytically ! ! D76 D(7,9,12,1) 20.9357 calculate D2E/DX2 analytically ! ! D77 D(7,9,12,2) 1.3825 calculate D2E/DX2 analytically ! ! D78 D(7,9,12,13) -95.4666 calculate D2E/DX2 analytically ! ! D79 D(7,9,12,14) 68.088 calculate D2E/DX2 analytically ! ! D80 D(10,9,12,1) -76.8147 calculate D2E/DX2 analytically ! ! D81 D(10,9,12,2) -96.3679 calculate D2E/DX2 analytically ! ! D82 D(10,9,12,13) 166.783 calculate D2E/DX2 analytically ! ! D83 D(10,9,12,14) -29.6624 calculate D2E/DX2 analytically ! ! D84 D(11,9,12,1) 130.0641 calculate D2E/DX2 analytically ! ! D85 D(11,9,12,2) 110.5109 calculate D2E/DX2 analytically ! ! D86 D(11,9,12,13) 13.6618 calculate D2E/DX2 analytically ! ! D87 D(11,9,12,14) 177.2164 calculate D2E/DX2 analytically ! ! D88 D(8,12,14,3) -1.4458 calculate D2E/DX2 analytically ! ! D89 D(8,12,14,4) 19.8061 calculate D2E/DX2 analytically ! ! D90 D(8,12,14,15) -111.2424 calculate D2E/DX2 analytically ! ! D91 D(8,12,14,16) 97.3468 calculate D2E/DX2 analytically ! ! D92 D(9,12,14,3) -69.1662 calculate D2E/DX2 analytically ! ! D93 D(9,12,14,4) -47.9143 calculate D2E/DX2 analytically ! ! D94 D(9,12,14,15) -178.9628 calculate D2E/DX2 analytically ! ! D95 D(9,12,14,16) 29.6264 calculate D2E/DX2 analytically ! ! D96 D(13,12,14,3) 94.3822 calculate D2E/DX2 analytically ! ! D97 D(13,12,14,4) 115.6342 calculate D2E/DX2 analytically ! ! D98 D(13,12,14,15) -15.4143 calculate D2E/DX2 analytically ! ! D99 D(13,12,14,16) -166.8251 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 -0.425750 -2.078644 0.237720 2 1 0 -0.656996 -3.126535 0.238298 3 1 0 -0.705737 -1.548878 -0.653598 4 6 0 -0.322951 -1.390977 1.442365 5 1 0 -0.308937 -0.315394 1.392736 6 6 0 0.085655 -1.975491 2.635435 7 1 0 0.155300 -1.371904 3.521398 8 1 0 -0.107246 -3.016448 2.811325 9 6 0 2.205386 -2.277527 2.250850 10 1 0 2.436123 -1.229554 2.250121 11 1 0 2.485352 -2.807049 3.142305 12 6 0 2.102619 -2.965296 1.046369 13 1 0 2.088497 -4.040878 1.096005 14 6 0 1.694109 -2.380927 -0.146912 15 1 0 1.624472 -2.984845 -1.032673 16 1 0 1.887631 -1.340136 -0.323259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073103 0.000000 3 H 1.074008 1.812969 0.000000 4 C 1.390908 2.138581 2.136474 0.000000 5 H 2.111104 3.058822 2.422069 1.076818 0.000000 6 C 2.453816 2.760923 3.409698 1.389975 2.110906 7 H 3.408760 3.810158 4.266533 2.133416 2.421349 8 H 2.757601 2.633403 3.810203 2.136056 3.057575 9 C 3.318904 3.600613 4.176289 2.798590 3.302749 10 H 3.600143 4.148898 4.290086 2.879412 3.017640 11 H 4.176327 4.290650 5.116144 3.575139 4.132479 12 C 2.798699 2.880009 3.575331 2.918679 3.599661 13 H 3.302795 3.018181 4.132665 3.599587 4.440155 14 C 2.175574 2.496400 2.590038 2.752151 3.263302 15 H 2.576530 2.615443 2.763254 3.529687 4.092267 16 H 2.492354 3.159382 2.622643 2.829609 2.969790 6 7 8 9 10 6 C 0.000000 7 H 1.074290 0.000000 8 H 1.073191 1.810430 0.000000 9 C 2.175406 2.576296 2.491667 0.000000 10 H 2.495914 2.615065 3.158586 1.073074 0.000000 11 H 2.589778 2.762697 2.622014 1.073995 1.812983 12 C 2.751906 3.529408 2.828638 1.390814 2.138468 13 H 3.262981 4.091847 2.968681 2.111099 3.058819 14 C 3.239283 4.103969 3.521354 2.453846 2.760799 15 H 4.103872 5.049714 4.216180 3.408708 3.810061 16 H 3.522025 4.217034 4.076172 2.757845 2.633506 11 12 13 14 15 11 H 0.000000 12 C 2.136463 0.000000 13 H 2.422225 1.076820 0.000000 14 C 3.409779 1.390067 2.110881 0.000000 15 H 4.266518 2.133407 2.421115 1.074309 0.000000 16 H 3.810412 2.136175 3.057558 1.073217 1.810411 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 1.267305 -1.042456 -0.247207 2 1 0 1.118302 -1.164511 -1.302882 3 1 0 1.714310 -1.881918 0.251775 4 6 0 1.411318 0.232626 0.289499 5 1 0 1.773545 0.300140 1.301315 6 6 0 0.824763 1.371122 -0.250695 7 1 0 0.970408 2.319220 0.233036 8 1 0 0.642298 1.425511 -1.306862 9 6 0 -1.267211 1.042445 0.247306 10 1 0 -1.117703 1.164339 1.302899 11 1 0 -1.714111 1.882069 -0.251471 12 6 0 -1.411290 -0.232483 -0.289501 13 1 0 -1.773414 -0.299995 -1.301355 14 6 0 -0.824876 -1.371201 0.250615 15 1 0 -0.970643 -2.319134 -0.233446 16 1 0 -0.643050 -1.426037 1.306895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4779603 3.7213231 2.3214779 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3135396225 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: E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\Chair and Boat\Chair_TS_Frozen_Coord.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) = -231.615133025 A.U. after 1 cycles Convg = 0.4190D-09 -V/T = 2.0025 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= 2.94D+01 3.45D+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= 3.10D+00 5.80D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 2.10D-01 1.60D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.96D-03 1.93D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.73D-05 2.56D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.17D-06 4.14D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.54D-08 3.88D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.34D-10 4.97D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.89D-11 1.41D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.40D-12 2.55D-07. Inverted reduced A of dimension 29 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= 7.38D-02 1.15D-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= 2.22D-03 1.82D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-05 8.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-07 5.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-09 4.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.08D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.58D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 64.51 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 -- -11.17318 -11.17289 -11.17028 -11.17019 -11.15406 Alpha occ. eigenvalues -- -11.15401 -1.08613 -1.03366 -0.94305 -0.87968 Alpha occ. eigenvalues -- -0.75899 -0.74547 -0.65013 -0.63503 -0.60400 Alpha occ. eigenvalues -- -0.57809 -0.53203 -0.51423 -0.50149 -0.49512 Alpha occ. eigenvalues -- -0.47600 -0.30671 -0.29671 Alpha virt. eigenvalues -- 0.16033 0.16534 0.28044 0.28620 0.31030 Alpha virt. eigenvalues -- 0.32369 0.33006 0.33254 0.37427 0.38196 Alpha virt. eigenvalues -- 0.38409 0.38667 0.41736 0.53580 0.53798 Alpha virt. eigenvalues -- 0.57592 0.58678 0.86845 0.87586 0.89347 Alpha virt. eigenvalues -- 0.93975 0.98142 0.99340 1.06365 1.06473 Alpha virt. eigenvalues -- 1.06859 1.08245 1.12076 1.13587 1.18527 Alpha virt. eigenvalues -- 1.24367 1.29323 1.30363 1.31243 1.33849 Alpha virt. eigenvalues -- 1.34865 1.38054 1.40417 1.41101 1.42985 Alpha virt. eigenvalues -- 1.45897 1.48956 1.61464 1.64018 1.65251 Alpha virt. eigenvalues -- 1.76486 1.87282 1.97661 2.22790 2.27705 Alpha virt. eigenvalues -- 2.63988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303633 0.394984 0.388825 0.441022 -0.043308 -0.095508 2 H 0.394984 0.468764 -0.023610 -0.049757 0.002236 0.000729 3 H 0.388825 -0.023610 0.469484 -0.045851 -0.002176 0.002773 4 C 0.441022 -0.049757 -0.045851 5.268701 0.405682 0.443544 5 H -0.043308 0.002236 -0.002176 0.405682 0.471412 -0.043034 6 C -0.095508 0.000729 0.002773 0.443544 -0.043034 5.308441 7 H 0.002822 -0.000028 -0.000054 -0.045974 -0.002263 0.389110 8 H 0.000682 0.001600 -0.000024 -0.050411 0.002272 0.395652 9 C -0.014419 0.000264 0.000102 -0.035678 0.000190 0.095792 10 H 0.000265 0.000000 -0.000004 -0.003558 0.000272 -0.012732 11 H 0.000102 -0.000004 0.000000 0.000599 -0.000007 -0.006364 12 C -0.035662 -0.003554 0.000598 -0.043695 0.000039 -0.041395 13 H 0.000193 0.000271 -0.000007 0.000039 0.000003 0.000248 14 C 0.095921 -0.012716 -0.006359 -0.041362 0.000251 -0.017463 15 H -0.007057 -0.000319 -0.000070 0.000643 -0.000009 0.000148 16 H -0.013066 0.000568 -0.000248 -0.004137 0.000287 0.000365 7 8 9 10 11 12 1 C 0.002822 0.000682 -0.014419 0.000265 0.000102 -0.035662 2 H -0.000028 0.001600 0.000264 0.000000 -0.000004 -0.003554 3 H -0.000054 -0.000024 0.000102 -0.000004 0.000000 0.000598 4 C -0.045974 -0.050411 -0.035678 -0.003558 0.000599 -0.043695 5 H -0.002263 0.002272 0.000190 0.000272 -0.000007 0.000039 6 C 0.389110 0.395652 0.095792 -0.012732 -0.006364 -0.041395 7 H 0.471321 -0.023901 -0.007061 -0.000320 -0.000070 0.000643 8 H -0.023901 0.471848 -0.013095 0.000570 -0.000250 -0.004148 9 C -0.007061 -0.013095 5.303819 0.394996 0.388833 0.441067 10 H -0.000320 0.000570 0.394996 0.468726 -0.023600 -0.049763 11 H -0.000070 -0.000250 0.388833 -0.023600 0.469443 -0.045846 12 C 0.000643 -0.004148 0.441067 -0.049763 -0.045846 5.268714 13 H -0.000009 0.000288 -0.043309 0.002236 -0.002174 0.405683 14 C 0.000147 0.000366 -0.095500 0.000730 0.002772 0.443496 15 H 0.000000 -0.000006 0.002824 -0.000028 -0.000054 -0.045986 16 H -0.000006 0.000001 0.000680 0.001600 -0.000024 -0.050402 13 14 15 16 1 C 0.000193 0.095921 -0.007057 -0.013066 2 H 0.000271 -0.012716 -0.000319 0.000568 3 H -0.000007 -0.006359 -0.000070 -0.000248 4 C 0.000039 -0.041362 0.000643 -0.004137 5 H 0.000003 0.000251 -0.000009 0.000287 6 C 0.000248 -0.017463 0.000148 0.000365 7 H -0.000009 0.000147 0.000000 -0.000006 8 H 0.000288 0.000366 -0.000006 0.000001 9 C -0.043309 -0.095500 0.002824 0.000680 10 H 0.002236 0.000730 -0.000028 0.001600 11 H -0.002174 0.002772 -0.000054 -0.000024 12 C 0.405683 0.443496 -0.045986 -0.050402 13 H 0.471420 -0.043040 -0.002266 0.002272 14 C -0.043040 5.308268 0.389102 0.395635 15 H -0.002266 0.389102 0.471375 -0.023912 16 H 0.002272 0.395635 -0.023912 0.471877 Mulliken atomic charges: 1 1 C -0.419429 2 H 0.220571 3 H 0.216620 4 C -0.239805 5 H 0.208154 6 C -0.420303 7 H 0.215643 8 H 0.218555 9 C -0.419504 10 H 0.220610 11 H 0.216643 12 C -0.239791 13 H 0.208152 14 C -0.420248 15 H 0.215619 16 H 0.218512 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017763 4 C -0.031651 6 C 0.013895 9 C 0.017748 12 C -0.031638 14 C 0.013883 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081203 2 H -0.006113 3 H 0.011792 4 C -0.175965 5 H 0.018905 6 C 0.066441 7 H 0.011761 8 H -0.008005 9 C 0.081037 10 H -0.006053 11 H 0.011855 12 C -0.175946 13 H 0.018900 14 C 0.066558 15 H 0.011693 16 H -0.008061 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.086882 2 H 0.000000 3 H 0.000000 4 C -0.157060 5 H 0.000000 6 C 0.070197 7 H 0.000000 8 H 0.000000 9 C 0.086838 10 H 0.000000 11 H 0.000000 12 C -0.157046 13 H 0.000000 14 C 0.070189 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 595.9875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7813 YY= -35.7331 ZZ= -36.7432 XY= -1.6231 XZ= 1.8769 YZ= 0.3612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0288 YY= 3.0194 ZZ= 2.0093 XY= -1.6231 XZ= 1.8769 YZ= 0.3612 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0022 YYY= 0.0039 ZZZ= 0.0001 XYY= -0.0017 XXY= -0.0027 XXZ= 0.0003 XZZ= -0.0003 YZZ= -0.0016 YYZ= 0.0007 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.1475 YYYY= -315.9346 ZZZZ= -86.3564 XXXY= -11.6042 XXXZ= 13.1862 YYYX= -3.6615 YYYZ= 2.1653 ZZZX= 2.2593 ZZZY= 0.5817 XXYY= -117.8813 XXZZ= -78.1179 YYZZ= -69.3659 XXYZ= 0.8013 YYXZ= 4.2902 ZZXY= -0.6622 N-N= 2.273135396225D+02 E-N=-9.928263138876D+02 KE= 2.310312030622D+02 Exact polarizability: 68.202 -2.255 74.446 2.586 0.672 50.883 Approx polarizability: 64.594 -2.891 74.089 5.121 1.085 46.148 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 --- -790.2886 -0.0005 0.0002 0.0004 61.3650 76.2719 Low frequencies --- 87.2957 215.8196 314.1699 ****** 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 -- -790.2886 215.8196 314.1347 Red. masses -- 9.8237 2.2885 6.3954 Frc consts -- 3.6149 0.0628 0.3718 IR Inten -- 0.5292 1.3266 0.0000 Raman Activ -- 0.0000 0.0000 62.8924 Depolar (P) -- 0.1121 0.3459 0.2358 Depolar (U) -- 0.2016 0.5140 0.3817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.41 -0.14 0.05 0.04 -0.02 0.16 0.35 0.02 -0.04 2 1 0.21 -0.01 -0.07 0.18 -0.16 0.16 0.22 0.00 -0.02 3 1 -0.05 0.00 -0.02 0.00 0.06 0.33 0.30 0.02 -0.01 4 6 -0.02 0.14 0.00 -0.01 0.06 0.00 0.19 0.01 -0.01 5 1 0.00 0.05 0.00 -0.03 0.21 0.00 0.21 0.02 -0.02 6 6 0.43 0.00 -0.05 -0.03 -0.03 -0.16 0.29 0.03 -0.04 7 1 -0.01 0.01 0.04 -0.02 0.05 -0.33 0.23 0.02 -0.01 8 1 -0.18 -0.08 0.07 -0.12 -0.22 -0.15 0.14 -0.01 -0.01 9 6 -0.41 -0.14 0.05 0.04 -0.02 0.16 -0.35 -0.02 0.04 10 1 0.21 -0.01 -0.07 0.18 -0.16 0.16 -0.22 0.00 0.02 11 1 -0.05 0.00 -0.02 0.00 0.06 0.33 -0.30 -0.02 0.01 12 6 -0.02 0.14 0.00 -0.01 0.06 0.00 -0.18 -0.01 0.01 13 1 0.00 0.05 0.00 -0.03 0.21 0.00 -0.21 -0.02 0.02 14 6 0.43 0.00 -0.05 -0.03 -0.03 -0.16 -0.29 -0.03 0.04 15 1 -0.01 0.01 0.04 -0.02 0.05 -0.33 -0.23 -0.02 0.01 16 1 -0.18 -0.08 0.06 -0.12 -0.22 -0.15 -0.15 0.01 0.01 4 5 6 A A A Frequencies -- 386.2561 409.1415 487.3123 Red. masses -- 4.3965 1.9264 1.8364 Frc consts -- 0.3865 0.1900 0.2569 IR Inten -- 0.0000 5.6077 0.0000 Raman Activ -- 24.1011 0.0000 5.7920 Depolar (P) -- 0.7319 0.6878 0.6979 Depolar (U) -- 0.8452 0.8150 0.8221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.13 0.03 0.05 0.05 -0.05 -0.01 0.09 -0.06 2 1 -0.27 0.17 0.04 0.21 0.21 -0.10 -0.07 0.35 -0.08 3 1 -0.18 0.11 -0.03 -0.04 -0.02 -0.10 -0.04 -0.05 -0.28 4 6 0.01 0.13 0.00 -0.11 -0.02 0.12 0.00 0.00 0.12 5 1 0.02 0.11 -0.01 -0.43 -0.08 0.24 -0.09 -0.02 0.15 6 6 0.20 0.20 -0.04 0.06 -0.03 -0.05 0.02 -0.09 -0.06 7 1 0.19 0.17 0.03 -0.04 0.01 -0.09 -0.05 0.03 -0.28 8 1 0.23 0.26 -0.04 0.26 -0.13 -0.10 0.05 -0.36 -0.08 9 6 0.19 -0.13 -0.03 0.05 0.05 -0.05 0.01 -0.09 0.06 10 1 0.26 -0.17 -0.04 0.21 0.21 -0.10 0.07 -0.35 0.08 11 1 0.18 -0.11 0.03 -0.04 -0.02 -0.10 0.04 0.05 0.28 12 6 0.00 -0.13 0.00 -0.11 -0.02 0.12 0.00 0.00 -0.12 13 1 -0.02 -0.11 0.01 -0.43 -0.08 0.24 0.09 0.02 -0.14 14 6 -0.20 -0.20 0.04 0.06 -0.03 -0.05 -0.02 0.09 0.06 15 1 -0.19 -0.17 -0.03 -0.04 0.01 -0.09 0.05 -0.03 0.28 16 1 -0.23 -0.26 0.04 0.26 -0.13 -0.10 -0.05 0.36 0.08 7 8 9 A A A Frequencies -- 498.3920 532.4240 837.3999 Red. masses -- 1.6415 2.4276 1.2831 Frc consts -- 0.2402 0.4055 0.5301 IR Inten -- 2.7615 0.0000 43.2220 Raman Activ -- 0.0000 34.6152 0.0001 Depolar (P) -- 0.7492 0.6040 0.6968 Depolar (U) -- 0.8566 0.7532 0.8213 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.02 -0.06 0.03 0.08 0.00 0.01 0.02 2 1 0.22 -0.28 0.02 -0.17 0.07 0.09 -0.28 -0.02 0.07 3 1 -0.01 0.04 0.26 -0.02 -0.02 -0.03 -0.09 -0.03 0.02 4 6 -0.08 -0.01 -0.08 0.20 0.04 0.02 -0.07 -0.06 0.01 5 1 -0.27 -0.05 0.00 0.56 0.10 -0.11 0.15 -0.04 -0.07 6 6 0.03 0.08 0.01 -0.05 -0.05 0.08 0.03 0.05 -0.01 7 1 0.01 -0.04 0.26 -0.02 0.01 -0.04 0.57 0.06 -0.19 8 1 0.11 0.34 0.01 -0.15 -0.14 0.10 0.08 -0.01 -0.03 9 6 0.05 -0.07 0.02 0.06 -0.03 -0.08 0.00 0.01 0.02 10 1 0.22 -0.28 0.02 0.17 -0.07 -0.09 -0.27 -0.02 0.07 11 1 -0.01 0.04 0.26 0.02 0.02 0.03 -0.09 -0.03 0.03 12 6 -0.08 -0.01 -0.08 -0.20 -0.04 -0.02 -0.07 -0.06 0.01 13 1 -0.27 -0.05 0.00 -0.56 -0.10 0.11 0.14 -0.04 -0.07 14 6 0.03 0.08 0.01 0.05 0.05 -0.08 0.03 0.05 -0.01 15 1 0.01 -0.04 0.26 0.02 -0.01 0.04 0.57 0.06 -0.19 16 1 0.11 0.34 0.01 0.15 0.14 -0.10 0.08 -0.01 -0.03 10 11 12 A A A Frequencies -- 845.7713 848.4337 875.4641 Red. masses -- 1.3698 1.3358 1.0950 Frc consts -- 0.5773 0.5665 0.4945 IR Inten -- 0.0014 53.3501 0.0001 Raman Activ -- 12.6389 0.0001 0.5477 Depolar (P) -- 0.7190 0.7414 0.6899 Depolar (U) -- 0.8365 0.8515 0.8165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.04 -0.03 -0.01 0.01 -0.01 0.03 2 1 0.20 -0.02 -0.05 0.04 0.03 -0.02 -0.33 0.09 0.07 3 1 -0.37 -0.05 0.17 0.56 0.14 -0.18 0.24 -0.04 -0.21 4 6 0.11 0.02 -0.04 -0.10 0.02 0.01 0.01 -0.01 0.00 5 1 -0.32 -0.06 0.12 0.16 0.09 -0.09 -0.03 0.03 0.01 6 6 0.00 -0.03 -0.02 0.02 -0.01 0.02 -0.01 -0.03 -0.04 7 1 -0.33 -0.06 0.13 0.01 0.00 0.00 -0.26 -0.12 0.23 8 1 0.13 0.06 -0.04 -0.26 -0.07 0.07 0.29 0.20 -0.08 9 6 0.01 -0.03 0.02 0.04 -0.03 -0.01 -0.01 0.01 -0.03 10 1 -0.20 0.02 0.05 0.04 0.03 -0.02 0.33 -0.09 -0.07 11 1 0.38 0.05 -0.17 0.56 0.13 -0.18 -0.24 0.04 0.21 12 6 -0.11 -0.02 0.04 -0.10 0.02 0.01 -0.01 0.01 0.00 13 1 0.32 0.06 -0.12 0.16 0.08 -0.09 0.02 -0.03 -0.01 14 6 0.00 0.03 0.02 0.02 -0.01 0.02 0.01 0.03 0.04 15 1 0.33 0.06 -0.14 0.01 0.00 0.00 0.26 0.13 -0.23 16 1 -0.13 -0.06 0.04 -0.26 -0.07 0.07 -0.29 -0.20 0.08 13 14 15 A A A Frequencies -- 977.1237 1082.1370 1083.4579 Red. masses -- 1.2190 1.1844 1.6900 Frc consts -- 0.6857 0.8171 1.1688 IR Inten -- 10.3026 0.0001 0.0008 Raman Activ -- 0.0000 4.9255 12.6269 Depolar (P) -- 0.4976 0.5072 0.4149 Depolar (U) -- 0.6645 0.6730 0.5865 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.07 -0.01 0.05 -0.04 -0.02 -0.10 -0.01 2 1 0.37 -0.13 -0.11 -0.15 -0.33 0.03 0.01 -0.09 -0.02 3 1 -0.19 0.06 0.19 0.12 0.27 0.22 0.27 -0.04 -0.15 4 6 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.02 0.01 5 1 0.03 -0.12 0.00 0.13 -0.21 -0.05 -0.25 -0.18 0.15 6 6 -0.01 0.01 0.07 0.03 -0.02 0.03 -0.04 0.10 0.03 7 1 0.15 0.12 -0.20 -0.27 0.05 -0.04 -0.04 0.28 -0.30 8 1 -0.30 -0.24 0.11 0.16 -0.22 0.00 0.23 -0.19 -0.05 9 6 0.01 0.01 -0.07 0.01 -0.05 0.04 0.02 0.10 0.01 10 1 0.37 -0.13 -0.11 0.16 0.34 -0.03 -0.02 0.07 0.03 11 1 -0.19 0.06 0.19 -0.12 -0.28 -0.22 -0.26 0.05 0.16 12 6 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 -0.02 -0.01 13 1 0.03 -0.12 0.00 -0.13 0.21 0.05 0.25 0.17 -0.15 14 6 -0.01 0.01 0.07 -0.03 0.02 -0.03 0.04 -0.10 -0.03 15 1 0.15 0.12 -0.20 0.27 -0.05 0.04 0.03 -0.27 0.30 16 1 -0.30 -0.24 0.11 -0.17 0.23 0.00 -0.22 0.17 0.04 16 17 18 A A A Frequencies -- 1085.1973 1098.3112 1122.5012 Red. masses -- 1.0557 1.5223 1.2748 Frc consts -- 0.7325 1.0819 0.9464 IR Inten -- 1.1681 42.1496 0.0000 Raman Activ -- 0.0061 0.0000 33.6424 Depolar (P) -- 0.3990 0.6502 0.2491 Depolar (U) -- 0.5704 0.7880 0.3988 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.03 -0.10 0.01 -0.05 0.05 0.01 2 1 0.23 0.32 -0.05 -0.22 0.06 0.02 0.30 0.04 -0.04 3 1 -0.18 -0.20 -0.13 0.03 -0.25 -0.23 0.31 0.25 0.02 4 6 0.00 0.00 0.00 0.05 0.01 0.00 0.03 0.00 -0.03 5 1 0.00 0.20 -0.01 -0.35 -0.05 0.15 -0.08 -0.01 0.00 6 6 -0.01 -0.02 -0.03 -0.01 0.10 0.01 -0.03 -0.07 0.01 7 1 0.22 -0.13 0.14 -0.05 0.22 -0.21 0.36 -0.13 0.03 8 1 -0.28 0.23 0.04 -0.24 -0.10 0.03 0.27 0.07 -0.04 9 6 0.02 -0.01 0.02 0.03 -0.10 0.01 0.05 -0.05 -0.01 10 1 0.22 0.31 -0.05 -0.22 0.06 0.02 -0.30 -0.04 0.04 11 1 -0.18 -0.20 -0.12 0.03 -0.25 -0.23 -0.31 -0.25 -0.02 12 6 0.00 -0.01 0.00 0.05 0.01 0.00 -0.03 0.00 0.03 13 1 0.01 0.20 -0.02 -0.35 -0.05 0.15 0.08 0.01 0.00 14 6 -0.01 -0.02 -0.03 -0.01 0.10 0.01 0.03 0.07 -0.01 15 1 0.21 -0.14 0.14 -0.06 0.22 -0.21 -0.36 0.13 -0.03 16 1 -0.28 0.23 0.04 -0.24 -0.10 0.03 -0.27 -0.07 0.04 19 20 21 A A A Frequencies -- 1128.5644 1179.7216 1182.2768 Red. masses -- 1.4127 1.2359 1.1679 Frc consts -- 1.0601 1.0134 0.9618 IR Inten -- 19.9393 0.0001 0.0000 Raman Activ -- 0.0000 9.3373 6.6469 Depolar (P) -- 0.4191 0.7191 0.4419 Depolar (U) -- 0.5907 0.8366 0.6129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.03 -0.06 -0.04 0.01 0.01 -0.03 -0.03 2 1 -0.07 0.01 0.04 0.41 0.10 -0.08 0.22 0.01 -0.08 3 1 0.24 0.20 0.01 0.27 0.07 -0.09 -0.20 -0.11 0.02 4 6 0.05 0.01 -0.07 -0.01 -0.01 0.01 -0.03 0.00 0.04 5 1 -0.47 -0.08 0.12 0.13 0.04 -0.04 0.39 0.06 -0.12 6 6 -0.01 -0.07 0.02 0.06 0.01 -0.03 -0.04 0.03 -0.02 7 1 0.32 -0.12 0.02 -0.38 0.01 0.09 -0.03 0.04 -0.04 8 1 -0.12 0.00 0.05 -0.21 0.00 0.02 0.44 0.06 -0.11 9 6 -0.03 0.06 0.03 0.06 0.04 -0.01 -0.01 0.03 0.03 10 1 -0.07 0.01 0.04 -0.41 -0.10 0.08 -0.23 -0.01 0.08 11 1 0.24 0.20 0.01 -0.26 -0.07 0.09 0.20 0.11 -0.02 12 6 0.05 0.01 -0.07 0.01 0.01 -0.01 0.03 0.00 -0.04 13 1 -0.47 -0.08 0.12 -0.13 -0.04 0.04 -0.39 -0.06 0.12 14 6 -0.01 -0.07 0.02 -0.06 -0.01 0.03 0.04 -0.03 0.02 15 1 0.32 -0.12 0.02 0.38 -0.01 -0.09 0.03 -0.04 0.04 16 1 -0.12 0.00 0.05 0.21 0.00 -0.02 -0.44 -0.06 0.11 22 23 24 A A A Frequencies -- 1197.0069 1364.4404 1383.0785 Red. masses -- 1.3853 1.5999 2.0009 Frc consts -- 1.1694 1.7549 2.2551 IR Inten -- 4.1056 4.3489 0.0000 Raman Activ -- 0.0000 0.0001 15.2566 Depolar (P) -- 0.4645 0.2203 0.1305 Depolar (U) -- 0.6343 0.3611 0.2309 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.02 0.03 -0.05 -0.06 -0.03 -0.02 -0.09 2 1 -0.38 -0.12 0.07 -0.15 -0.21 -0.02 -0.06 -0.43 -0.04 3 1 -0.24 0.00 0.14 -0.12 -0.12 -0.03 0.08 0.12 0.07 4 6 -0.04 -0.01 0.00 -0.02 0.11 0.00 0.06 0.01 0.15 5 1 -0.04 0.00 0.00 -0.10 0.51 0.00 0.02 0.02 0.18 6 6 0.08 -0.03 -0.02 -0.01 -0.06 0.06 -0.03 0.00 -0.09 7 1 -0.20 -0.08 0.14 0.17 -0.07 0.03 0.12 -0.09 0.08 8 1 -0.41 -0.01 0.08 0.21 -0.14 0.02 -0.21 0.37 -0.03 9 6 0.06 0.06 -0.02 0.03 -0.05 -0.06 0.03 0.02 0.09 10 1 -0.38 -0.12 0.07 -0.15 -0.21 -0.02 0.06 0.43 0.04 11 1 -0.24 0.00 0.14 -0.12 -0.12 -0.03 -0.08 -0.12 -0.07 12 6 -0.04 -0.01 0.00 -0.02 0.11 0.00 -0.06 -0.01 -0.15 13 1 -0.04 0.00 0.00 -0.10 0.51 0.00 -0.02 -0.03 -0.18 14 6 0.08 -0.03 -0.02 -0.01 -0.06 0.06 0.03 0.00 0.09 15 1 -0.20 -0.08 0.14 0.17 -0.07 0.03 -0.12 0.09 -0.08 16 1 -0.41 -0.01 0.08 0.21 -0.15 0.02 0.21 -0.37 0.03 25 26 27 A A A Frequencies -- 1396.9835 1418.6450 1576.9002 Red. masses -- 2.0248 1.4009 1.3565 Frc consts -- 2.3281 1.6611 1.9874 IR Inten -- 2.1339 0.0000 7.1412 Raman Activ -- 0.0003 40.4776 0.0000 Depolar (P) -- 0.7481 0.7498 0.5071 Depolar (U) -- 0.8559 0.8570 0.6730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.08 -0.01 -0.05 -0.05 0.02 0.00 0.03 2 1 -0.04 -0.41 -0.04 -0.02 -0.19 -0.04 0.02 -0.13 0.03 3 1 0.15 0.12 0.04 0.02 -0.05 -0.06 -0.07 -0.20 -0.21 4 6 0.06 0.01 0.15 -0.02 0.08 0.00 -0.02 0.11 0.00 5 1 0.02 0.01 0.18 -0.11 0.61 0.00 0.09 -0.51 0.00 6 6 -0.04 0.01 -0.08 0.03 -0.04 0.05 -0.02 -0.01 -0.03 7 1 0.19 -0.07 0.04 -0.01 -0.05 0.06 0.14 -0.16 0.20 8 1 -0.18 0.37 -0.04 0.10 -0.19 0.04 0.02 -0.13 -0.03 9 6 -0.03 -0.03 -0.08 0.02 0.05 0.05 0.02 0.00 0.03 10 1 -0.04 -0.41 -0.04 0.02 0.19 0.04 0.02 -0.13 0.03 11 1 0.15 0.13 0.04 -0.02 0.05 0.06 -0.07 -0.20 -0.21 12 6 0.06 0.01 0.15 0.02 -0.08 0.00 -0.02 0.11 0.00 13 1 0.02 0.00 0.18 0.11 -0.61 0.00 0.09 -0.51 0.00 14 6 -0.04 0.02 -0.08 -0.03 0.04 -0.05 -0.02 -0.01 -0.03 15 1 0.19 -0.07 0.04 0.01 0.05 -0.06 0.14 -0.16 0.20 16 1 -0.19 0.37 -0.04 -0.10 0.19 -0.04 0.02 -0.13 -0.03 28 29 30 A A A Frequencies -- 1600.6551 1667.3454 1671.0257 Red. masses -- 1.2272 1.3925 1.2201 Frc consts -- 1.8525 2.2808 2.0072 IR Inten -- 0.0000 0.1032 8.3147 Raman Activ -- 25.0415 0.0000 0.0000 Depolar (P) -- 0.7495 0.6258 0.7339 Depolar (U) -- 0.8568 0.7698 0.8466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.02 0.07 0.03 0.00 -0.05 -0.03 2 1 -0.11 0.24 -0.03 0.17 -0.36 0.05 -0.10 0.27 -0.05 3 1 0.04 0.21 0.29 0.01 -0.12 -0.32 0.04 0.16 0.28 4 6 0.02 -0.09 0.00 0.01 -0.08 0.00 0.02 -0.01 0.02 5 1 -0.06 0.31 0.00 -0.04 0.23 0.00 0.00 0.03 0.03 6 6 0.00 0.00 0.02 0.00 0.06 -0.02 -0.02 0.06 -0.04 7 1 -0.11 0.18 -0.29 0.00 -0.07 0.24 0.10 -0.16 0.35 8 1 0.02 0.26 0.02 -0.04 -0.31 -0.03 -0.01 -0.37 -0.06 9 6 0.00 0.01 0.02 -0.02 0.07 0.03 0.00 -0.05 -0.03 10 1 0.11 -0.24 0.03 0.17 -0.36 0.04 -0.10 0.27 -0.05 11 1 -0.04 -0.21 -0.29 0.01 -0.12 -0.32 0.04 0.16 0.28 12 6 -0.02 0.09 0.00 0.01 -0.08 0.00 0.02 -0.01 0.02 13 1 0.06 -0.31 0.00 -0.04 0.23 0.00 0.00 0.03 0.03 14 6 0.00 0.00 -0.02 0.00 0.06 -0.02 -0.02 0.06 -0.04 15 1 0.11 -0.18 0.29 0.00 -0.07 0.24 0.10 -0.16 0.35 16 1 -0.02 -0.26 -0.02 -0.04 -0.31 -0.03 -0.01 -0.37 -0.06 31 32 33 A A A Frequencies -- 1672.8359 1726.7513 3300.9453 Red. masses -- 1.2185 2.4361 1.0814 Frc consts -- 2.0091 4.2796 6.9427 IR Inten -- 0.0000 0.0000 29.7675 Raman Activ -- 15.9964 28.0301 0.0209 Depolar (P) -- 0.7500 0.7474 0.6772 Depolar (U) -- 0.8571 0.8554 0.8075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.03 0.00 -0.11 -0.03 0.01 -0.01 0.00 2 1 0.12 -0.31 0.06 -0.09 0.30 -0.07 0.01 0.00 0.05 3 1 -0.03 -0.17 -0.32 0.02 0.03 0.21 -0.07 0.13 -0.08 4 6 -0.02 -0.01 -0.02 -0.04 0.19 0.00 -0.02 0.00 -0.05 5 1 -0.01 0.00 -0.03 0.06 -0.36 0.00 0.22 0.04 0.60 6 6 0.02 -0.05 0.03 0.04 -0.11 0.03 0.00 0.01 0.00 7 1 -0.09 0.15 -0.32 -0.03 0.02 -0.22 -0.02 -0.16 -0.08 8 1 0.01 0.33 0.05 -0.02 0.32 0.07 0.01 0.00 0.06 9 6 0.00 -0.06 -0.03 0.00 0.11 0.03 0.01 -0.01 0.00 10 1 -0.12 0.31 -0.06 0.09 -0.30 0.07 0.01 0.00 0.05 11 1 0.03 0.17 0.32 -0.02 -0.03 -0.21 -0.07 0.13 -0.08 12 6 0.02 0.01 0.02 0.04 -0.19 0.00 -0.02 0.00 -0.05 13 1 0.01 0.00 0.03 -0.06 0.36 0.00 0.23 0.04 0.62 14 6 -0.02 0.05 -0.03 -0.04 0.11 -0.03 0.00 0.01 0.00 15 1 0.09 -0.15 0.32 0.03 -0.02 0.22 -0.03 -0.16 -0.09 16 1 -0.01 -0.33 -0.05 0.02 -0.32 -0.07 0.01 0.00 0.06 34 35 36 A A A Frequencies -- 3301.6244 3314.4941 3317.9684 Red. masses -- 1.0823 1.0578 1.0595 Frc consts -- 6.9513 6.8469 6.8721 IR Inten -- 0.0063 0.0176 31.0331 Raman Activ -- 103.0602 40.0839 0.0456 Depolar (P) -- 0.6627 0.6500 0.2625 Depolar (U) -- 0.7972 0.7879 0.4159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 2 1 0.01 0.00 0.04 -0.05 -0.03 -0.31 0.00 0.00 0.04 3 1 -0.06 0.12 -0.07 0.14 -0.26 0.16 -0.03 0.04 -0.03 4 6 -0.02 0.00 -0.05 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 0.23 0.04 0.63 -0.01 0.00 -0.03 0.05 0.01 0.15 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 -0.04 0.02 7 1 -0.02 -0.15 -0.08 -0.05 -0.33 -0.18 0.06 0.43 0.23 8 1 0.01 0.00 0.06 0.07 -0.01 0.35 -0.09 0.01 -0.48 9 6 0.00 0.01 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 10 1 -0.01 0.00 -0.04 0.05 0.03 0.30 0.00 0.00 0.02 11 1 0.06 -0.11 0.07 -0.13 0.26 -0.16 -0.02 0.03 -0.02 12 6 0.02 0.00 0.05 0.00 0.00 0.00 -0.01 0.00 -0.01 13 1 -0.22 -0.04 -0.61 0.02 0.00 0.05 0.05 0.01 0.15 14 6 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 -0.04 0.02 15 1 0.02 0.15 0.08 0.05 0.35 0.19 0.06 0.42 0.22 16 1 -0.01 0.00 -0.06 -0.07 0.01 -0.37 -0.09 0.01 -0.47 37 38 39 A A A Frequencies -- 3320.0229 3324.2374 3393.8993 Red. masses -- 1.0596 1.0622 1.1161 Frc consts -- 6.8815 6.9156 7.5747 IR Inten -- 29.5681 0.0128 7.0060 Raman Activ -- 0.1231 356.1103 0.1807 Depolar (P) -- 0.0867 0.0738 0.6727 Depolar (U) -- 0.1596 0.1374 0.8044 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 -0.01 0.03 0.02 -0.01 0.01 -0.03 2 1 0.08 0.05 0.48 -0.06 -0.04 -0.37 0.04 0.03 0.27 3 1 -0.20 0.38 -0.23 0.14 -0.27 0.17 0.11 -0.22 0.13 4 6 0.01 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 5 1 -0.05 -0.01 -0.15 0.07 0.01 0.19 -0.01 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 0.03 0.05 7 1 0.00 -0.01 -0.01 0.04 0.26 0.14 -0.05 -0.35 -0.17 8 1 0.01 0.00 0.03 -0.06 0.01 -0.31 -0.08 0.02 -0.40 9 6 0.01 -0.04 -0.02 0.01 -0.03 -0.02 -0.01 0.01 -0.03 10 1 0.08 0.05 0.48 0.06 0.04 0.38 0.04 0.03 0.26 11 1 -0.20 0.37 -0.23 -0.15 0.29 -0.18 0.11 -0.21 0.12 12 6 0.01 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.00 13 1 -0.05 -0.01 -0.14 -0.07 -0.01 -0.19 -0.01 0.00 -0.03 14 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 0.03 0.05 15 1 0.00 0.00 0.00 -0.04 -0.25 -0.13 -0.05 -0.38 -0.19 16 1 0.00 0.00 0.01 0.06 -0.01 0.30 -0.08 0.03 -0.44 40 41 42 A A A Frequencies -- 3396.7561 3400.6813 3402.9288 Red. masses -- 1.1157 1.1158 1.1147 Frc consts -- 7.5843 7.6030 7.6052 IR Inten -- 0.0074 0.0794 36.5054 Raman Activ -- 121.0611 119.8877 0.2397 Depolar (P) -- 0.6931 0.7114 0.7299 Depolar (U) -- 0.8187 0.8314 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.03 -0.06 0.02 -0.02 0.05 2 1 0.01 0.01 0.03 0.08 0.06 0.51 -0.06 -0.05 -0.40 3 1 0.01 -0.03 0.02 0.20 -0.39 0.23 -0.15 0.30 -0.17 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 0.03 0.00 0.09 0.03 0.01 0.07 -0.04 -0.01 -0.11 6 6 -0.01 -0.03 -0.06 0.00 0.00 0.00 0.01 0.02 0.03 7 1 0.06 0.43 0.22 -0.01 -0.03 -0.01 -0.03 -0.23 -0.11 8 1 0.10 -0.03 0.51 0.00 0.00 -0.04 -0.05 0.02 -0.28 9 6 0.00 0.00 0.01 0.02 -0.03 0.06 0.02 -0.02 0.05 10 1 -0.01 -0.01 -0.05 -0.07 -0.06 -0.48 -0.07 -0.06 -0.44 11 1 -0.03 0.05 -0.03 -0.19 0.37 -0.21 -0.17 0.33 -0.19 12 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 13 1 -0.03 0.00 -0.09 -0.02 -0.01 -0.06 -0.04 -0.01 -0.11 14 6 0.01 0.03 0.06 0.00 0.00 -0.01 0.01 0.02 0.03 15 1 -0.06 -0.41 -0.21 0.01 0.05 0.03 -0.03 -0.21 -0.11 16 1 -0.09 0.03 -0.48 0.01 0.00 0.07 -0.05 0.02 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 403.02751 484.97299 777.41046 X 0.99733 -0.07199 0.01264 Y 0.07196 0.99740 0.00245 Z -0.01278 -0.00153 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21491 0.17860 0.11141 Rotational constants (GHZ): 4.47796 3.72132 2.32148 1 imaginary frequencies ignored. Zero-point vibrational energy 396795.7 (Joules/Mol) 94.83646 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 310.52 451.97 555.74 588.66 701.13 (Kelvin) 717.07 766.04 1204.83 1216.87 1220.71 1259.60 1405.86 1556.95 1558.85 1561.35 1580.22 1615.03 1623.75 1697.35 1701.03 1722.22 1963.12 1989.94 2009.95 2041.11 2268.80 2302.98 2398.94 2404.23 2406.83 2484.41 4749.32 4750.30 4768.81 4773.81 4776.77 4782.83 4883.06 4887.17 4892.82 4896.05 Zero-point correction= 0.151132 (Hartree/Particle) Thermal correction to Energy= 0.156736 Thermal correction to Enthalpy= 0.157681 Thermal correction to Gibbs Free Energy= 0.122396 Sum of electronic and zero-point Energies= -231.464002 Sum of electronic and thermal Energies= -231.458397 Sum of electronic and thermal Enthalpies= -231.457452 Sum of electronic and thermal Free Energies= -231.492737 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.354 21.793 74.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.521 Vibrational 96.576 15.832 8.612 Vibration 1 0.645 1.817 1.994 Vibration 2 0.702 1.647 1.340 Vibration 3 0.755 1.500 1.015 Vibration 4 0.774 1.450 0.930 Vibration 5 0.843 1.278 0.691 Vibration 6 0.854 1.254 0.662 Vibration 7 0.887 1.178 0.582 Q Log10(Q) Ln(Q) Total Bot 0.503439D-56 -56.298053 -129.631059 Total V=0 0.164994D+14 13.217468 30.434345 Vib (Bot) 0.123439D-68 -68.908549 -158.667797 Vib (Bot) 1 0.918116D+00 -0.037102 -0.085431 Vib (Bot) 2 0.600497D+00 -0.221489 -0.509997 Vib (Bot) 3 0.466040D+00 -0.331577 -0.763484 Vib (Bot) 4 0.432701D+00 -0.363812 -0.837709 Vib (Bot) 5 0.341043D+00 -0.467191 -1.075747 Vib (Bot) 6 0.330237D+00 -0.481174 -1.107944 Vib (Bot) 7 0.299700D+00 -0.523313 -1.204972 Vib (V=0) 0.404551D+01 0.606973 1.397607 Vib (V=0) 1 0.154544D+01 0.189051 0.435306 Vib (V=0) 2 0.128141D+01 0.107687 0.247959 Vib (V=0) 3 0.118352D+01 0.073174 0.168489 Vib (V=0) 4 0.116123D+01 0.064920 0.149483 Vib (V=0) 5 0.110524D+01 0.043455 0.100059 Vib (V=0) 6 0.109921D+01 0.041082 0.094595 Vib (V=0) 7 0.108294D+01 0.034605 0.079681 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.139540D+06 5.144698 11.846104 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014255168 -0.001059724 0.010916923 2 1 0.000040792 0.000022945 -0.000022056 3 1 0.000014649 0.000000993 0.000009739 4 6 -0.000014701 -0.000004482 -0.000048731 5 1 -0.000006951 -0.000005117 0.000010851 6 6 0.005576546 -0.001402879 -0.009651973 7 1 0.000005517 0.000004749 -0.000007350 8 1 0.000007580 0.000007096 0.000020124 9 6 -0.014231967 0.001082505 -0.010906900 10 1 -0.000004482 -0.000010388 0.000024063 11 1 -0.000009818 -0.000006889 -0.000006914 12 6 0.000006705 -0.000003263 -0.000034806 13 1 0.000010454 0.000005583 0.000006066 14 6 -0.005591021 0.001376992 0.009675301 15 1 -0.000009370 0.000003952 0.000014686 16 1 -0.000049100 -0.000012073 0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.014255168 RMS 0.004328198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007293840 RMS 0.000959017 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 --- -0.02849 0.00219 0.00475 0.00747 0.00844 Eigenvalues --- 0.00870 0.00936 0.01118 0.01191 0.01362 Eigenvalues --- 0.01418 0.01431 0.01580 0.01695 0.02040 Eigenvalues --- 0.02454 0.02661 0.03543 0.04098 0.04472 Eigenvalues --- 0.04839 0.06026 0.06316 0.07167 0.07936 Eigenvalues --- 0.08175 0.12199 0.22194 0.24119 0.26125 Eigenvalues --- 0.28457 0.28820 0.29936 0.30876 0.31430 Eigenvalues --- 0.32428 0.33222 0.36291 0.38699 0.38948 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R19 R6 R21 R23 R11 1 0.31553 -0.31353 0.22539 0.21470 -0.21284 R7 R20 R24 R8 R10 1 -0.20167 0.14465 0.14411 -0.12677 -0.12628 Angle between quadratic step and forces= 43.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026179 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02787 0.00040 0.00000 -0.00009 -0.00009 2.02778 R2 2.02958 0.00032 0.00000 -0.00002 -0.00002 2.02956 R3 2.62844 -0.00337 0.00000 -0.00010 -0.00010 2.62834 R4 6.27182 -0.00729 0.00000 0.00000 0.00000 6.27182 R5 5.28877 -0.00271 0.00000 -0.00002 -0.00002 5.28875 R6 4.11124 -0.00082 0.00000 -0.00048 -0.00048 4.11076 R7 4.86894 -0.00011 0.00000 -0.00052 -0.00052 4.86842 R8 4.70987 -0.00039 0.00000 -0.00161 -0.00161 4.70825 R9 5.44243 -0.00157 0.00000 -0.00055 -0.00055 5.44188 R10 4.71751 -0.00017 0.00000 -0.00139 -0.00139 4.71612 R11 4.89446 -0.00054 0.00000 -0.00059 -0.00059 4.89388 R12 2.03489 -0.00001 0.00000 -0.00001 -0.00001 2.03489 R13 2.62667 -0.00342 0.00000 0.00009 0.00009 2.62677 R14 5.44130 -0.00226 0.00000 0.00057 0.00057 5.44187 R15 5.20081 -0.00151 0.00000 -0.00016 -0.00016 5.20065 R16 5.34719 -0.00080 0.00000 -0.00099 -0.00099 5.34620 R17 2.03011 0.00005 0.00000 0.00000 0.00000 2.03012 R18 2.02804 0.00008 0.00000 -0.00002 -0.00002 2.02802 R19 4.11092 -0.00095 0.00000 -0.00017 -0.00017 4.11076 R20 4.71659 -0.00042 0.00000 -0.00049 -0.00049 4.71611 R21 4.89397 -0.00064 0.00000 -0.00009 -0.00009 4.89388 R22 6.12136 -0.00478 0.00000 0.00000 0.00000 6.12136 R23 4.86849 -0.00017 0.00000 -0.00008 -0.00008 4.86841 R24 4.70857 -0.00058 0.00000 -0.00032 -0.00032 4.70825 R25 5.34535 -0.00118 0.00000 0.00086 0.00086 5.34622 R26 2.02782 0.00026 0.00000 -0.00004 -0.00004 2.02778 R27 2.02956 0.00043 0.00000 0.00000 0.00000 2.02956 R28 2.62826 -0.00381 0.00000 0.00008 0.00008 2.62834 R29 2.03489 -0.00001 0.00000 -0.00001 -0.00001 2.03489 R30 2.62685 -0.00279 0.00000 -0.00008 -0.00008 2.62677 R31 2.03015 -0.00001 0.00000 -0.00003 -0.00003 2.03012 R32 2.02809 0.00023 0.00000 -0.00007 -0.00007 2.02802 A1 2.01080 -0.00067 0.00000 0.00002 0.00002 2.01082 A2 2.09237 0.00105 0.00000 0.00028 0.00028 2.09265 A3 1.39823 -0.00007 0.00000 -0.00064 -0.00064 1.39759 A4 2.08230 0.00021 0.00000 -0.00039 -0.00039 2.08191 A5 2.08767 -0.00077 0.00000 -0.00010 -0.00010 2.08757 A6 2.25437 -0.00025 0.00000 -0.00013 -0.00013 2.25424 A7 1.54253 0.00010 0.00000 0.00000 0.00000 1.54253 A8 1.47969 -0.00020 0.00000 -0.00032 -0.00032 1.47938 A9 1.40972 0.00113 0.00000 0.00008 0.00008 1.40980 A10 2.14375 0.00063 0.00000 0.00019 0.00019 2.14393 A11 0.81230 -0.00040 0.00000 0.00001 0.00001 0.81231 A12 0.82354 0.00002 0.00000 0.00013 0.00013 0.82367 A13 0.72973 -0.00001 0.00000 0.00015 0.00015 0.72988 A14 2.04303 0.00052 0.00000 -0.00005 -0.00005 2.04298 A15 2.16182 -0.00109 0.00000 0.00026 0.00026 2.16208 A16 1.91931 -0.00092 0.00000 0.00005 0.00005 1.91936 A17 2.04404 0.00050 0.00000 -0.00020 -0.00020 2.04384 A18 1.51523 0.00002 0.00000 0.00031 0.00031 1.51554 A19 1.89984 0.00011 0.00000 0.00026 0.00026 1.90009 A20 1.51389 -0.00001 0.00000 0.00022 0.00022 1.51411 A21 1.70011 -0.00071 0.00000 0.00004 0.00004 1.70015 A22 1.88966 -0.00042 0.00000 0.00013 0.00013 1.88979 A23 1.02381 -0.00091 0.00000 0.00019 0.00019 1.02400 A24 0.95875 -0.00090 0.00000 0.00041 0.00041 0.95916 A25 2.08364 -0.00061 0.00000 -0.00021 -0.00021 2.08343 A26 2.08947 0.00055 0.00000 0.00025 0.00025 2.08972 A27 1.76510 -0.00001 0.00000 0.00013 0.00013 1.76523 A28 2.18390 0.00016 0.00000 0.00011 0.00011 2.18401 A29 2.00585 -0.00017 0.00000 -0.00007 -0.00007 2.00578 A30 1.46897 0.00016 0.00000 -0.00033 -0.00033 1.46864 A31 1.52971 0.00029 0.00000 0.00034 0.00034 1.53005 A32 2.07654 0.00018 0.00000 -0.00013 -0.00013 2.07641 A33 1.39289 0.00001 0.00000 -0.00041 -0.00041 1.39248 A34 0.72812 0.00010 0.00000 0.00002 0.00002 0.72814 A35 1.30754 -0.00030 0.00000 -0.00024 -0.00024 1.30729 A36 1.72112 0.00074 0.00000 0.00020 0.00020 1.72132 A37 0.72987 0.00004 0.00000 0.00001 0.00001 0.72988 A38 1.39808 0.00002 0.00000 -0.00051 -0.00051 1.39758 A39 1.54219 -0.00001 0.00000 0.00034 0.00034 1.54253 A40 2.14377 0.00076 0.00000 0.00017 0.00017 2.14394 A41 2.08214 0.00020 0.00000 -0.00024 -0.00024 2.08190 A42 1.47969 -0.00008 0.00000 -0.00032 -0.00032 1.47938 A43 2.01088 -0.00047 0.00000 -0.00006 -0.00006 2.01082 A44 2.09236 0.00074 0.00000 0.00028 0.00028 2.09264 A45 2.08781 -0.00067 0.00000 -0.00023 -0.00023 2.08757 A46 1.30716 -0.00049 0.00000 -0.00017 -0.00017 1.30699 A47 1.02421 -0.00097 0.00000 0.00016 0.00016 1.02437 A48 1.73181 -0.00124 0.00000 -0.00001 -0.00001 1.73180 A49 1.89433 0.00023 0.00000 0.00034 0.00034 1.89467 A50 0.95877 -0.00088 0.00000 0.00039 0.00039 0.95915 A51 1.91928 -0.00083 0.00000 0.00007 0.00007 1.91935 A52 1.51521 0.00002 0.00000 0.00033 0.00033 1.51554 A53 1.51370 0.00007 0.00000 0.00042 0.00042 1.51412 A54 1.88982 -0.00058 0.00000 -0.00003 -0.00003 1.88979 A55 2.04316 0.00060 0.00000 -0.00017 -0.00017 2.04299 A56 2.16187 -0.00117 0.00000 0.00021 0.00021 2.16208 A57 2.04387 0.00048 0.00000 -0.00003 -0.00003 2.04383 A58 0.72800 0.00003 0.00000 0.00013 0.00013 0.72813 A59 0.83400 -0.00015 0.00000 0.00015 0.00015 0.83414 A60 1.46890 0.00001 0.00000 -0.00025 -0.00025 1.46864 A61 2.07696 0.00014 0.00000 -0.00056 -0.00056 2.07641 A62 0.82076 -0.00060 0.00000 0.00001 0.00001 0.82077 A63 2.18375 0.00004 0.00000 0.00027 0.00027 2.18401 A64 1.53002 0.00037 0.00000 0.00004 0.00004 1.53005 A65 1.39325 -0.00010 0.00000 -0.00078 -0.00078 1.39248 A66 1.44132 0.00068 0.00000 0.00013 0.00013 1.44145 A67 2.25340 -0.00022 0.00000 -0.00007 -0.00007 2.25333 A68 2.08346 -0.00061 0.00000 -0.00004 -0.00004 2.08343 A69 2.08949 0.00077 0.00000 0.00023 0.00023 2.08972 A70 2.00575 -0.00035 0.00000 0.00002 0.00002 2.00577 D1 -2.91026 0.00066 0.00000 -0.00012 -0.00012 -2.91037 D2 0.51834 0.00088 0.00000 -0.00010 -0.00010 0.51824 D3 1.68261 0.00093 0.00000 -0.00050 -0.00050 1.68211 D4 -0.23833 -0.00043 0.00000 0.00036 0.00036 -0.23797 D5 -3.09292 -0.00021 0.00000 0.00037 0.00037 -3.09254 D6 -1.92865 -0.00016 0.00000 -0.00002 -0.00002 -1.92867 D7 2.03171 -0.00025 0.00000 0.00022 0.00022 2.03193 D8 -0.82288 -0.00003 0.00000 0.00024 0.00024 -0.82264 D9 0.34139 0.00002 0.00000 -0.00016 -0.00016 0.34123 D10 1.66667 -0.00043 0.00000 0.00043 0.00043 1.66710 D11 -1.18792 -0.00021 0.00000 0.00045 0.00045 -1.18747 D12 -0.02365 -0.00016 0.00000 0.00005 0.00005 -0.02360 D13 2.95902 0.00058 0.00000 -0.00043 -0.00043 2.95859 D14 2.10979 -0.00015 0.00000 0.00001 0.00001 2.10980 D15 -2.03140 -0.00001 0.00000 -0.00005 -0.00005 -2.03146 D16 0.84912 0.00070 0.00000 -0.00033 -0.00033 0.84879 D17 -0.00010 -0.00003 0.00000 0.00011 0.00011 0.00001 D18 2.14188 0.00011 0.00000 0.00005 0.00005 2.14193 D19 -2.71851 0.00049 0.00000 -0.00002 -0.00002 -2.71853 D20 2.71545 -0.00024 0.00000 0.00042 0.00042 2.71587 D21 -1.42575 -0.00009 0.00000 0.00036 0.00036 -1.42539 D22 2.54293 0.00030 0.00000 -0.00016 -0.00016 2.54277 D23 1.69370 -0.00043 0.00000 0.00028 0.00028 1.69398 D24 -2.44749 -0.00028 0.00000 0.00022 0.00022 -2.44728 D25 -0.96284 -0.00018 0.00000 -0.00040 -0.00040 -0.96324 D26 3.12358 -0.00012 0.00000 -0.00043 -0.00043 3.12314 D27 -0.51641 -0.00067 0.00000 -0.00054 -0.00054 -0.51694 D28 1.24945 -0.00035 0.00000 -0.00049 -0.00049 1.24897 D29 1.20742 -0.00011 0.00000 -0.00084 -0.00084 1.20658 D30 0.26914 0.00010 0.00000 -0.00044 -0.00044 0.26870 D31 2.91235 -0.00046 0.00000 -0.00054 -0.00054 2.91180 D32 -1.60498 -0.00013 0.00000 -0.00049 -0.00049 -1.60548 D33 -1.64701 0.00011 0.00000 -0.00085 -0.00085 -1.64786 D34 2.28740 -0.00002 0.00000 -0.00018 -0.00018 2.28721 D35 -1.35258 -0.00058 0.00000 -0.00029 -0.00029 -1.35287 D36 0.41327 -0.00025 0.00000 -0.00024 -0.00024 0.41304 D37 0.37124 -0.00001 0.00000 -0.00059 -0.00059 0.37065 D38 1.94187 0.00005 0.00000 -0.00019 -0.00019 1.94168 D39 -1.69811 -0.00051 0.00000 -0.00029 -0.00029 -1.69840 D40 0.06775 -0.00018 0.00000 -0.00024 -0.00024 0.06750 D41 0.02572 0.00006 0.00000 -0.00060 -0.00060 0.02512 D42 -1.10303 0.00071 0.00000 0.00038 0.00038 -1.10265 D43 3.12628 0.00027 0.00000 0.00031 0.00031 3.12658 D44 -1.16059 0.00069 0.00000 0.00034 0.00034 -1.16025 D45 -1.61666 0.00027 0.00000 0.00034 0.00034 -1.61633 D46 -2.43883 -0.00036 0.00000 0.00024 0.00024 -2.43858 D47 -1.42942 0.00006 0.00000 0.00035 0.00035 -1.42907 D48 2.12940 0.00026 0.00000 -0.00003 -0.00003 2.12937 D49 -2.02247 -0.00004 0.00000 0.00002 0.00002 -2.02246 D50 1.71488 -0.00061 0.00000 0.00035 0.00035 1.71523 D51 2.72429 -0.00019 0.00000 0.00046 0.00046 2.72475 D52 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D53 2.13124 -0.00030 0.00000 0.00012 0.00012 2.13136 D54 2.55386 0.00018 0.00000 -0.00007 -0.00007 2.55379 D55 -2.71991 0.00060 0.00000 0.00003 0.00003 -2.71988 D56 0.83890 0.00079 0.00000 -0.00034 -0.00034 0.83856 D57 2.97022 0.00050 0.00000 -0.00030 -0.00030 2.96992 D58 0.97928 -0.00026 0.00000 0.00040 0.00040 0.97968 D59 1.34895 0.00095 0.00000 0.00004 0.00004 1.34899 D60 -2.26985 0.00028 0.00000 -0.00010 -0.00010 -2.26995 D61 -0.56945 0.00047 0.00000 -0.00063 -0.00063 -0.57009 D62 -0.82901 0.00065 0.00000 0.00011 0.00011 -0.82891 D63 -0.92218 -0.00101 0.00000 0.00053 0.00053 -0.92166 D64 -1.16248 0.00067 0.00000 0.00029 0.00029 -1.16219 D65 -1.61008 0.00012 0.00000 0.00031 0.00031 -1.60977 D66 3.13017 0.00011 0.00000 0.00022 0.00022 3.13039 D67 -1.10227 0.00059 0.00000 0.00033 0.00033 -1.10194 D68 -0.81946 0.00052 0.00000 0.00008 0.00008 -0.81938 D69 -0.55550 0.00012 0.00000 -0.00065 -0.00065 -0.55615 D70 -2.27577 0.00041 0.00000 -0.00007 -0.00007 -2.27584 D71 1.31520 0.00152 0.00000 0.00004 0.00004 1.31524 D72 0.40443 -0.00006 0.00000 -0.00024 -0.00024 0.40419 D73 0.06316 0.00002 0.00000 -0.00020 -0.00020 0.06296 D74 -1.62718 0.00021 0.00000 -0.00056 -0.00056 -1.62774 D75 1.22739 -0.00005 0.00000 -0.00056 -0.00056 1.22683 D76 0.36540 0.00016 0.00000 -0.00058 -0.00058 0.36482 D77 0.02413 0.00024 0.00000 -0.00055 -0.00055 0.02358 D78 -1.66621 0.00043 0.00000 -0.00091 -0.00091 -1.66711 D79 1.18836 0.00017 0.00000 -0.00091 -0.00091 1.18745 D80 -1.34067 -0.00090 0.00000 -0.00021 -0.00021 -1.34088 D81 -1.68194 -0.00082 0.00000 -0.00018 -0.00018 -1.68211 D82 2.91091 -0.00064 0.00000 -0.00054 -0.00054 2.91038 D83 -0.51771 -0.00089 0.00000 -0.00054 -0.00054 -0.51824 D84 2.27005 0.00019 0.00000 -0.00015 -0.00015 2.26990 D85 1.92878 0.00027 0.00000 -0.00011 -0.00011 1.92866 D86 0.23844 0.00045 0.00000 -0.00047 -0.00047 0.23797 D87 3.09301 0.00020 0.00000 -0.00047 -0.00047 3.09254 D88 -0.02523 0.00000 0.00000 0.00010 0.00010 -0.02514 D89 0.34568 -0.00004 0.00000 -0.00015 -0.00015 0.34553 D90 -1.94155 -0.00001 0.00000 -0.00015 -0.00015 -1.94169 D91 1.69902 0.00050 0.00000 -0.00063 -0.00063 1.69839 D92 -1.20718 0.00019 0.00000 0.00059 0.00059 -1.20659 D93 -0.83626 0.00015 0.00000 0.00034 0.00034 -0.83592 D94 -3.12349 0.00018 0.00000 0.00035 0.00035 -3.12314 D95 0.51708 0.00070 0.00000 -0.00013 -0.00013 0.51695 D96 1.64728 -0.00005 0.00000 0.00057 0.00057 1.64785 D97 2.01820 -0.00009 0.00000 0.00032 0.00032 2.01852 D98 -0.26903 -0.00006 0.00000 0.00033 0.00033 -0.26870 D99 -2.91165 0.00046 0.00000 -0.00015 -0.00015 -2.91180 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001546 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-1.339662D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0731 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.074 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.3909 -DE/DX = -0.0034 ! ! R4 R(1,9) 3.3189 -DE/DX = -0.0073 ! ! R5 R(1,12) 2.7987 -DE/DX = -0.0027 ! ! R6 R(1,14) 2.1756 -DE/DX = -0.0008 ! ! R7 R(1,15) 2.5765 -DE/DX = -0.0001 ! ! R8 R(1,16) 2.4924 -DE/DX = -0.0004 ! ! R9 R(2,12) 2.88 -DE/DX = -0.0016 ! ! R10 R(2,14) 2.4964 -DE/DX = -0.0002 ! ! R11 R(3,14) 2.59 -DE/DX = -0.0005 ! ! R12 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R13 R(4,6) 1.39 -DE/DX = -0.0034 ! ! R14 R(4,10) 2.8794 -DE/DX = -0.0023 ! ! R15 R(4,14) 2.7522 -DE/DX = -0.0015 ! ! R16 R(4,16) 2.8296 -DE/DX = -0.0008 ! ! R17 R(6,7) 1.0743 -DE/DX = 0.0001 ! ! R18 R(6,8) 1.0732 -DE/DX = 0.0001 ! ! R19 R(6,9) 2.1754 -DE/DX = -0.0009 ! ! R20 R(6,10) 2.4959 -DE/DX = -0.0004 ! ! R21 R(6,11) 2.5898 -DE/DX = -0.0006 ! ! R22 R(6,14) 3.2393 -DE/DX = -0.0048 ! ! R23 R(7,9) 2.5763 -DE/DX = -0.0002 ! ! R24 R(8,9) 2.4917 -DE/DX = -0.0006 ! ! R25 R(8,12) 2.8286 -DE/DX = -0.0012 ! ! R26 R(9,10) 1.0731 -DE/DX = 0.0003 ! ! R27 R(9,11) 1.074 -DE/DX = 0.0004 ! ! R28 R(9,12) 1.3908 -DE/DX = -0.0038 ! ! R29 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3901 -DE/DX = -0.0028 ! ! R31 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0732 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 115.2103 -DE/DX = -0.0007 ! ! A2 A(2,1,4) 119.8841 -DE/DX = 0.0011 ! ! A3 A(2,1,15) 80.1127 -DE/DX = -0.0001 ! ! A4 A(2,1,16) 119.3069 -DE/DX = 0.0002 ! ! A5 A(3,1,4) 119.6145 -DE/DX = -0.0008 ! ! A6 A(3,1,12) 129.1661 -DE/DX = -0.0003 ! ! A7 A(3,1,15) 88.3803 -DE/DX = 0.0001 ! ! A8 A(3,1,16) 84.7801 -DE/DX = -0.0002 ! ! A9 A(4,1,12) 80.7709 -DE/DX = 0.0011 ! ! A10 A(4,1,15) 122.8275 -DE/DX = 0.0006 ! ! A11 A(12,1,15) 46.5414 -DE/DX = -0.0004 ! ! A12 A(12,1,16) 47.1853 -DE/DX = 0.0 ! ! A13 A(15,1,16) 41.8106 -DE/DX = 0.0 ! ! A14 A(1,4,5) 117.0572 -DE/DX = 0.0005 ! ! A15 A(1,4,6) 123.8634 -DE/DX = -0.0011 ! ! A16 A(1,4,10) 109.9681 -DE/DX = -0.0009 ! ! A17 A(5,4,6) 117.1147 -DE/DX = 0.0005 ! ! A18 A(5,4,10) 86.8163 -DE/DX = 0.0 ! ! A19 A(5,4,14) 108.8527 -DE/DX = 0.0001 ! ! A20 A(5,4,16) 86.7397 -DE/DX = 0.0 ! ! A21 A(6,4,14) 97.409 -DE/DX = -0.0007 ! ! A22 A(6,4,16) 108.2695 -DE/DX = -0.0004 ! ! A23 A(10,4,14) 58.6602 -DE/DX = -0.0009 ! ! A24 A(10,4,16) 54.9322 -DE/DX = -0.0009 ! ! A25 A(4,6,7) 119.3838 -DE/DX = -0.0006 ! ! A26 A(4,6,8) 119.7178 -DE/DX = 0.0006 ! ! A27 A(4,6,9) 101.1329 -DE/DX = 0.0 ! ! A28 A(4,6,11) 125.1284 -DE/DX = 0.0002 ! ! A29 A(7,6,8) 114.9268 -DE/DX = -0.0002 ! ! A30 A(7,6,10) 84.1657 -DE/DX = 0.0002 ! ! A31 A(7,6,11) 87.6459 -DE/DX = 0.0003 ! ! A32 A(8,6,10) 118.9771 -DE/DX = 0.0002 ! ! A33 A(8,6,11) 79.8065 -DE/DX = 0.0 ! ! A34 A(10,6,11) 41.718 -DE/DX = 0.0001 ! ! A35 A(6,8,12) 74.9163 -DE/DX = -0.0003 ! ! A36 A(6,9,12) 98.6131 -DE/DX = 0.0007 ! ! A37 A(7,9,8) 41.8186 -DE/DX = 0.0 ! ! A38 A(7,9,10) 80.1041 -DE/DX = 0.0 ! ! A39 A(7,9,11) 88.3611 -DE/DX = 0.0 ! ! A40 A(7,9,12) 122.8287 -DE/DX = 0.0008 ! ! A41 A(8,9,10) 119.2977 -DE/DX = 0.0002 ! ! A42 A(8,9,11) 84.7802 -DE/DX = -0.0001 ! ! A43 A(10,9,11) 115.2151 -DE/DX = -0.0005 ! ! A44 A(10,9,12) 119.8837 -DE/DX = 0.0007 ! ! A45 A(11,9,12) 119.6225 -DE/DX = -0.0007 ! ! A46 A(4,10,9) 74.8945 -DE/DX = -0.0005 ! ! A47 A(1,12,8) 58.6831 -DE/DX = -0.001 ! ! A48 A(1,12,9) 99.2252 -DE/DX = -0.0012 ! ! A49 A(1,12,13) 108.5369 -DE/DX = 0.0002 ! ! A50 A(2,12,8) 54.9332 -DE/DX = -0.0009 ! ! A51 A(2,12,9) 109.9668 -DE/DX = -0.0008 ! ! A52 A(2,12,13) 86.8153 -DE/DX = 0.0 ! ! A53 A(8,12,13) 86.7283 -DE/DX = 0.0001 ! ! A54 A(8,12,14) 108.2787 -DE/DX = -0.0006 ! ! A55 A(9,12,13) 117.0643 -DE/DX = 0.0006 ! ! A56 A(9,12,14) 123.8662 -DE/DX = -0.0012 ! ! A57 A(13,12,14) 117.1049 -DE/DX = 0.0005 ! ! A58 A(2,14,3) 41.7115 -DE/DX = 0.0 ! ! A59 A(2,14,4) 47.7845 -DE/DX = -0.0002 ! ! A60 A(2,14,15) 84.1617 -DE/DX = 0.0 ! ! A61 A(2,14,16) 119.0013 -DE/DX = 0.0001 ! ! A62 A(3,14,4) 47.0258 -DE/DX = -0.0006 ! ! A63 A(3,14,12) 125.1194 -DE/DX = 0.0 ! ! A64 A(3,14,15) 87.6636 -DE/DX = 0.0004 ! ! A65 A(3,14,16) 79.8276 -DE/DX = -0.0001 ! ! A66 A(4,14,12) 82.5813 -DE/DX = 0.0007 ! ! A67 A(4,14,15) 129.1103 -DE/DX = -0.0002 ! ! A68 A(12,14,15) 119.3737 -DE/DX = -0.0006 ! ! A69 A(12,14,16) 119.7192 -DE/DX = 0.0008 ! ! A70 A(15,14,16) 114.9212 -DE/DX = -0.0004 ! ! D1 D(2,1,4,5) -166.7454 -DE/DX = 0.0007 ! ! D2 D(2,1,4,6) 29.6988 -DE/DX = 0.0009 ! ! D3 D(2,1,4,10) 96.4065 -DE/DX = 0.0009 ! ! D4 D(3,1,4,5) -13.6553 -DE/DX = -0.0004 ! ! D5 D(3,1,4,6) -177.211 -DE/DX = -0.0002 ! ! D6 D(3,1,4,10) -110.5033 -DE/DX = -0.0002 ! ! D7 D(12,1,4,5) 116.4083 -DE/DX = -0.0002 ! ! D8 D(12,1,4,6) -47.1474 -DE/DX = 0.0 ! ! D9 D(12,1,4,10) 19.5603 -DE/DX = 0.0 ! ! D10 D(15,1,4,5) 95.493 -DE/DX = -0.0004 ! ! D11 D(15,1,4,6) -68.0628 -DE/DX = -0.0002 ! ! D12 D(15,1,4,10) -1.3551 -DE/DX = -0.0002 ! ! D13 D(3,1,12,8) 169.5393 -DE/DX = 0.0006 ! ! D14 D(3,1,12,9) 120.8822 -DE/DX = -0.0002 ! ! D15 D(3,1,12,13) -116.3909 -DE/DX = 0.0 ! ! D16 D(4,1,12,8) 48.6511 -DE/DX = 0.0007 ! ! D17 D(4,1,12,9) -0.0059 -DE/DX = 0.0 ! ! D18 D(4,1,12,13) 122.721 -DE/DX = 0.0001 ! ! D19 D(15,1,12,8) -155.7592 -DE/DX = 0.0005 ! ! D20 D(15,1,12,9) 155.5838 -DE/DX = -0.0002 ! ! D21 D(15,1,12,13) -81.6894 -DE/DX = -0.0001 ! ! D22 D(16,1,12,8) 145.6991 -DE/DX = 0.0003 ! ! D23 D(16,1,12,9) 97.0421 -DE/DX = -0.0004 ! ! D24 D(16,1,12,13) -140.2311 -DE/DX = -0.0003 ! ! D25 D(1,2,12,14) -55.1667 -DE/DX = -0.0002 ! ! D26 D(1,4,6,7) 178.9678 -DE/DX = -0.0001 ! ! D27 D(1,4,6,8) -29.5879 -DE/DX = -0.0007 ! ! D28 D(1,4,6,9) 71.5884 -DE/DX = -0.0004 ! ! D29 D(1,4,6,11) 69.1803 -DE/DX = -0.0001 ! ! D30 D(5,4,6,7) 15.4207 -DE/DX = 0.0001 ! ! D31 D(5,4,6,8) 166.8651 -DE/DX = -0.0005 ! ! D32 D(5,4,6,9) -91.9587 -DE/DX = -0.0001 ! ! D33 D(5,4,6,11) -94.3668 -DE/DX = 0.0001 ! ! D34 D(14,4,6,7) 131.0582 -DE/DX = 0.0 ! ! D35 D(14,4,6,8) -77.4974 -DE/DX = -0.0006 ! ! D36 D(14,4,6,9) 23.6788 -DE/DX = -0.0003 ! ! D37 D(14,4,6,11) 21.2707 -DE/DX = 0.0 ! ! D38 D(16,4,6,7) 111.261 -DE/DX = 0.0 ! ! D39 D(16,4,6,8) -97.2946 -DE/DX = -0.0005 ! ! D40 D(16,4,6,9) 3.8816 -DE/DX = -0.0002 ! ! D41 D(16,4,6,11) 1.4735 -DE/DX = 0.0001 ! ! D42 D(1,4,10,9) -63.1987 -DE/DX = 0.0007 ! ! D43 D(5,4,10,9) 179.1225 -DE/DX = 0.0003 ! ! D44 D(14,4,10,9) -66.4971 -DE/DX = 0.0007 ! ! D45 D(16,4,10,9) -92.6279 -DE/DX = 0.0003 ! ! D46 D(5,4,14,2) -139.7345 -DE/DX = -0.0004 ! ! D47 D(5,4,14,3) -81.8995 -DE/DX = 0.0001 ! ! D48 D(5,4,14,12) 122.0055 -DE/DX = 0.0003 ! ! D49 D(5,4,14,15) -115.8791 -DE/DX = 0.0 ! ! D50 D(6,4,14,2) 98.2555 -DE/DX = -0.0006 ! ! D51 D(6,4,14,3) 156.0906 -DE/DX = -0.0002 ! ! D52 D(6,4,14,12) -0.0045 -DE/DX = 0.0 ! ! D53 D(6,4,14,15) 122.111 -DE/DX = -0.0003 ! ! D54 D(10,4,14,2) 146.3254 -DE/DX = 0.0002 ! ! D55 D(10,4,14,3) -155.8395 -DE/DX = 0.0006 ! ! D56 D(10,4,14,12) 48.0654 -DE/DX = 0.0008 ! ! D57 D(10,4,14,15) 170.1808 -DE/DX = 0.0005 ! ! D58 D(14,4,16,1) 56.1088 -DE/DX = -0.0003 ! ! D59 D(4,6,8,12) 77.2891 -DE/DX = 0.0009 ! ! D60 D(7,6,8,12) -130.053 -DE/DX = 0.0003 ! ! D61 D(10,6,8,12) -32.6273 -DE/DX = 0.0005 ! ! D62 D(11,6,8,12) -47.4988 -DE/DX = 0.0007 ! ! D63 D(4,6,9,12) -52.8371 -DE/DX = -0.001 ! ! D64 D(6,8,12,1) -66.6054 -DE/DX = 0.0007 ! ! D65 D(6,8,12,2) -92.251 -DE/DX = 0.0001 ! ! D66 D(6,8,12,13) 179.3455 -DE/DX = 0.0001 ! ! D67 D(6,8,12,14) -63.1554 -DE/DX = 0.0006 ! ! D68 D(7,9,10,4) -46.9516 -DE/DX = 0.0005 ! ! D69 D(8,9,10,4) -31.8277 -DE/DX = 0.0001 ! ! D70 D(11,9,10,4) -130.3919 -DE/DX = 0.0004 ! ! D71 D(12,9,10,4) 75.3557 -DE/DX = 0.0015 ! ! D72 D(6,9,12,1) 23.172 -DE/DX = -0.0001 ! ! D73 D(6,9,12,2) 3.6188 -DE/DX = 0.0 ! ! D74 D(6,9,12,13) -93.2303 -DE/DX = 0.0002 ! ! D75 D(6,9,12,14) 70.3243 -DE/DX = 0.0 ! ! D76 D(7,9,12,1) 20.9357 -DE/DX = 0.0002 ! ! D77 D(7,9,12,2) 1.3825 -DE/DX = 0.0002 ! ! D78 D(7,9,12,13) -95.4666 -DE/DX = 0.0004 ! ! D79 D(7,9,12,14) 68.088 -DE/DX = 0.0002 ! ! D80 D(10,9,12,1) -76.8147 -DE/DX = -0.0009 ! ! D81 D(10,9,12,2) -96.3679 -DE/DX = -0.0008 ! ! D82 D(10,9,12,13) 166.783 -DE/DX = -0.0006 ! ! D83 D(10,9,12,14) -29.6624 -DE/DX = -0.0009 ! ! D84 D(11,9,12,1) 130.0641 -DE/DX = 0.0002 ! ! D85 D(11,9,12,2) 110.5109 -DE/DX = 0.0003 ! ! D86 D(11,9,12,13) 13.6618 -DE/DX = 0.0005 ! ! D87 D(11,9,12,14) 177.2164 -DE/DX = 0.0002 ! ! D88 D(8,12,14,3) -1.4458 -DE/DX = 0.0 ! ! D89 D(8,12,14,4) 19.8061 -DE/DX = 0.0 ! ! D90 D(8,12,14,15) -111.2424 -DE/DX = 0.0 ! ! D91 D(8,12,14,16) 97.3468 -DE/DX = 0.0005 ! ! D92 D(9,12,14,3) -69.1662 -DE/DX = 0.0002 ! ! D93 D(9,12,14,4) -47.9143 -DE/DX = 0.0002 ! ! D94 D(9,12,14,15) -178.9628 -DE/DX = 0.0002 ! ! D95 D(9,12,14,16) 29.6264 -DE/DX = 0.0007 ! ! D96 D(13,12,14,3) 94.3822 -DE/DX = 0.0 ! ! D97 D(13,12,14,4) 115.6342 -DE/DX = -0.0001 ! ! D98 D(13,12,14,15) -15.4143 -DE/DX = -0.0001 ! ! D99 D(13,12,14,16) -166.8251 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-269|Freq|RHF|3-21G|C6H10|RG2010|07-Mar-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||FrozenCoorOpt+F req||0,1|C,-0.4257502469,-2.0786444309,0.2377199819|H,-0.6569962116,-3 .1265350914,0.2382980589|H,-0.705736688,-1.5488776089,-0.6535982343|C, -0.3229506956,-1.3909765227,1.4423653276|H,-0.3089368377,-0.3153935908 ,1.3927364946|C,0.0856552835,-1.9754909689,2.6354347526|H,0.1552998658 ,-1.371904151,3.5213983972|H,-0.1072462532,-3.0164478707,2.8113252924| C,2.2053860342,-2.2775272945,2.2508504478|H,2.4361232465,-1.2295542392 ,2.2501210469|H,2.4853516308,-2.8070490775,3.1423054126|C,2.1026191125 ,-2.965296151,1.0463689624|H,2.0884965809,-4.0408784881,1.096004621|C, 1.6941092161,-2.3809274818,-0.1469116301|H,1.6244715501,-2.9848451197, 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NY Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 13:59:00 2013.