Entering Link 1 = C:\G09W\l1.exe PID= 2984. 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:\computational labs\module 3\rl_chairtsopt1.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.09746 2.26531 -0.17354 H -0.57048 1.33408 -0.17369 H -2.16739 2.27245 -0.18393 C -0.41446 3.43574 -0.16025 H -0.94144 4.36696 -0.1601 C 1.12543 3.42546 -0.1453 H 1.65242 2.49423 -0.14545 H 1.67018 4.34635 -0.13476 C -0.68097 1.76333 1.94847 H -1.24728 2.67116 1.95407 H -1.18531 0.82057 1.90659 C 0.67286 1.80346 1.99423 H 1.23918 0.89563 1.98863 C 1.39873 3.16033 2.05451 H 0.83242 4.06816 2.06011 H 2.46744 3.19837 2.09081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.22 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.1712 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.5342 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.168 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.5429 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.6487 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.54 calculate D2E/DX2 analytically ! ! R12 R(4,9) 2.7046 calculate D2E/DX2 analytically ! ! R13 R(4,10) 2.3976 calculate D2E/DX2 analytically ! ! R14 R(4,15) 2.6239 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R17 R(6,12) 2.7227 calculate D2E/DX2 analytically ! ! R18 R(6,14) 2.2325 calculate D2E/DX2 analytically ! ! R19 R(6,15) 2.3158 calculate D2E/DX2 analytically ! ! R20 R(6,16) 2.6178 calculate D2E/DX2 analytically ! ! R21 R(7,12) 2.4525 calculate D2E/DX2 analytically ! ! R22 R(7,14) 2.3125 calculate D2E/DX2 analytically ! ! R23 R(8,14) 2.5046 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R26 R(9,12) 1.3552 calculate D2E/DX2 analytically ! ! R27 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R28 R(12,14) 1.54 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R30 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.2269 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 101.3501 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 61.381 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.8865 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 86.518 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 88.6885 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 120.1186 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 45.5568 calculate D2E/DX2 analytically ! ! A10 A(1,2,12) 94.5914 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 120.2269 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A13 A(1,4,15) 117.1271 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.3095 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 96.1041 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 91.3844 calculate D2E/DX2 analytically ! ! A18 A(6,4,9) 94.9817 calculate D2E/DX2 analytically ! ! A19 A(6,4,10) 109.6725 calculate D2E/DX2 analytically ! ! A20 A(9,4,15) 62.3599 calculate D2E/DX2 analytically ! ! A21 A(10,4,15) 59.7147 calculate D2E/DX2 analytically ! ! A22 A(4,6,7) 119.8865 calculate D2E/DX2 analytically ! ! A23 A(4,6,8) 120.2269 calculate D2E/DX2 analytically ! ! A24 A(4,6,12) 81.1062 calculate D2E/DX2 analytically ! ! A25 A(4,6,14) 97.6294 calculate D2E/DX2 analytically ! ! A26 A(4,6,16) 121.4321 calculate D2E/DX2 analytically ! ! A27 A(7,6,8) 119.8865 calculate D2E/DX2 analytically ! ! A28 A(7,6,15) 107.6973 calculate D2E/DX2 analytically ! ! A29 A(7,6,16) 70.8607 calculate D2E/DX2 analytically ! ! A30 A(8,6,12) 126.1281 calculate D2E/DX2 analytically ! ! A31 A(8,6,15) 79.408 calculate D2E/DX2 analytically ! ! A32 A(8,6,16) 78.7701 calculate D2E/DX2 analytically ! ! A33 A(12,6,15) 52.839 calculate D2E/DX2 analytically ! ! A34 A(12,6,16) 50.3795 calculate D2E/DX2 analytically ! ! A35 A(15,6,16) 43.5681 calculate D2E/DX2 analytically ! ! A36 A(1,9,12) 102.2984 calculate D2E/DX2 analytically ! ! A37 A(2,9,3) 43.8298 calculate D2E/DX2 analytically ! ! A38 A(2,9,4) 49.7737 calculate D2E/DX2 analytically ! ! A39 A(2,9,10) 101.5421 calculate D2E/DX2 analytically ! ! A40 A(2,9,11) 79.1207 calculate D2E/DX2 analytically ! ! A41 A(3,9,4) 46.2701 calculate D2E/DX2 analytically ! ! A42 A(3,9,10) 62.8784 calculate D2E/DX2 analytically ! ! A43 A(3,9,11) 82.7232 calculate D2E/DX2 analytically ! ! A44 A(3,9,12) 125.599 calculate D2E/DX2 analytically ! ! A45 A(4,9,11) 124.1083 calculate D2E/DX2 analytically ! ! A46 A(4,9,12) 84.8119 calculate D2E/DX2 analytically ! ! A47 A(10,9,11) 119.8865 calculate D2E/DX2 analytically ! ! A48 A(10,9,12) 120.2269 calculate D2E/DX2 analytically ! ! A49 A(11,9,12) 119.8865 calculate D2E/DX2 analytically ! ! A50 A(2,12,6) 61.3992 calculate D2E/DX2 analytically ! ! A51 A(2,12,7) 60.23 calculate D2E/DX2 analytically ! ! A52 A(2,12,13) 95.6073 calculate D2E/DX2 analytically ! ! A53 A(2,12,14) 115.2438 calculate D2E/DX2 analytically ! ! A54 A(6,12,9) 99.042 calculate D2E/DX2 analytically ! ! A55 A(6,12,13) 114.4152 calculate D2E/DX2 analytically ! ! A56 A(7,12,9) 112.2026 calculate D2E/DX2 analytically ! ! A57 A(7,12,13) 91.3182 calculate D2E/DX2 analytically ! ! A58 A(9,12,13) 120.2269 calculate D2E/DX2 analytically ! ! A59 A(9,12,14) 119.8865 calculate D2E/DX2 analytically ! ! A60 A(13,12,14) 119.8865 calculate D2E/DX2 analytically ! ! A61 A(7,14,8) 45.0065 calculate D2E/DX2 analytically ! ! A62 A(7,14,15) 107.9042 calculate D2E/DX2 analytically ! ! A63 A(7,14,16) 86.155 calculate D2E/DX2 analytically ! ! A64 A(8,14,12) 115.7273 calculate D2E/DX2 analytically ! ! A65 A(8,14,15) 70.134 calculate D2E/DX2 analytically ! ! A66 A(8,14,16) 84.5237 calculate D2E/DX2 analytically ! ! A67 A(12,14,15) 119.8865 calculate D2E/DX2 analytically ! ! A68 A(12,14,16) 120.2269 calculate D2E/DX2 analytically ! ! A69 A(15,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A70 A(4,15,14) 92.4405 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) -121.8519 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 58.1481 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,12) -29.335 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,12) -51.9521 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,15) -70.7362 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,15) 109.2638 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,5) -107.6307 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,6) 72.3693 calculate D2E/DX2 analytically ! ! D13 D(11,1,4,15) 1.6331 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,6) -62.9372 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,7) -89.434 calculate D2E/DX2 analytically ! ! D16 D(1,2,12,13) -177.7419 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,14) -50.8838 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,12) -53.166 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,14) -83.4949 calculate D2E/DX2 analytically ! ! D22 D(1,4,6,16) -84.7247 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,7) -180.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,12) 126.834 calculate D2E/DX2 analytically ! ! D26 D(5,4,6,14) 96.5051 calculate D2E/DX2 analytically ! ! D27 D(5,4,6,16) 95.2753 calculate D2E/DX2 analytically ! ! D28 D(9,4,6,7) 51.9135 calculate D2E/DX2 analytically ! ! D29 D(9,4,6,8) -128.0865 calculate D2E/DX2 analytically ! ! D30 D(9,4,6,12) -1.2525 calculate D2E/DX2 analytically ! ! D31 D(9,4,6,14) -31.5814 calculate D2E/DX2 analytically ! ! D32 D(9,4,6,16) -32.8112 calculate D2E/DX2 analytically ! ! D33 D(10,4,6,7) 70.3841 calculate D2E/DX2 analytically ! ! D34 D(10,4,6,8) -109.6159 calculate D2E/DX2 analytically ! ! D35 D(10,4,6,12) 17.2181 calculate D2E/DX2 analytically ! ! D36 D(10,4,6,14) -13.1109 calculate D2E/DX2 analytically ! ! D37 D(10,4,6,16) -14.3406 calculate D2E/DX2 analytically ! ! D38 D(5,4,9,2) 140.4966 calculate D2E/DX2 analytically ! ! D39 D(5,4,9,3) 80.3917 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,11) 111.1216 calculate D2E/DX2 analytically ! ! D41 D(5,4,9,12) -126.0046 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,2) -91.0018 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,3) -151.1068 calculate D2E/DX2 analytically ! ! D44 D(6,4,9,11) -120.3768 calculate D2E/DX2 analytically ! ! D45 D(6,4,9,12) 2.4969 calculate D2E/DX2 analytically ! ! D46 D(15,4,9,2) -144.7346 calculate D2E/DX2 analytically ! ! D47 D(15,4,9,3) 155.1605 calculate D2E/DX2 analytically ! ! D48 D(15,4,9,11) -174.1095 calculate D2E/DX2 analytically ! ! D49 D(15,4,9,12) -51.2358 calculate D2E/DX2 analytically ! ! D50 D(9,4,10,1) -61.2679 calculate D2E/DX2 analytically ! ! D51 D(1,4,15,14) 56.9081 calculate D2E/DX2 analytically ! ! D52 D(5,4,15,14) -177.7682 calculate D2E/DX2 analytically ! ! D53 D(9,4,15,14) 59.5417 calculate D2E/DX2 analytically ! ! D54 D(10,4,15,14) 85.9705 calculate D2E/DX2 analytically ! ! D55 D(4,6,12,2) 48.9216 calculate D2E/DX2 analytically ! ! D56 D(4,6,12,9) 2.5221 calculate D2E/DX2 analytically ! ! D57 D(4,6,12,13) 131.7245 calculate D2E/DX2 analytically ! ! D58 D(8,6,12,2) 170.0288 calculate D2E/DX2 analytically ! ! D59 D(8,6,12,9) 123.6292 calculate D2E/DX2 analytically ! ! D60 D(8,6,12,13) -107.1684 calculate D2E/DX2 analytically ! ! D61 D(15,6,12,2) 137.0481 calculate D2E/DX2 analytically ! ! D62 D(15,6,12,9) 90.6486 calculate D2E/DX2 analytically ! ! D63 D(15,6,12,13) -140.149 calculate D2E/DX2 analytically ! ! D64 D(16,6,12,2) -166.5112 calculate D2E/DX2 analytically ! ! D65 D(16,6,12,9) 147.0892 calculate D2E/DX2 analytically ! ! D66 D(16,6,12,13) -83.7084 calculate D2E/DX2 analytically ! ! D67 D(6,7,12,14) -55.7053 calculate D2E/DX2 analytically ! ! D68 D(1,9,12,6) 23.0137 calculate D2E/DX2 analytically ! ! D69 D(1,9,12,7) 3.2247 calculate D2E/DX2 analytically ! ! D70 D(1,9,12,13) -102.235 calculate D2E/DX2 analytically ! ! D71 D(1,9,12,14) 77.765 calculate D2E/DX2 analytically ! ! D72 D(3,9,12,6) 21.8474 calculate D2E/DX2 analytically ! ! D73 D(3,9,12,7) 2.0585 calculate D2E/DX2 analytically ! ! D74 D(3,9,12,13) -103.4013 calculate D2E/DX2 analytically ! ! D75 D(3,9,12,14) 76.5987 calculate D2E/DX2 analytically ! ! D76 D(4,9,12,6) -1.4244 calculate D2E/DX2 analytically ! ! D77 D(4,9,12,7) -21.2133 calculate D2E/DX2 analytically ! ! D78 D(4,9,12,13) -126.6731 calculate D2E/DX2 analytically ! ! D79 D(4,9,12,14) 53.3269 calculate D2E/DX2 analytically ! ! D80 D(10,9,12,6) -54.7513 calculate D2E/DX2 analytically ! ! D81 D(10,9,12,7) -74.5402 calculate D2E/DX2 analytically ! ! D82 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D83 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D84 D(11,9,12,6) 125.2487 calculate D2E/DX2 analytically ! ! D85 D(11,9,12,7) 105.4598 calculate D2E/DX2 analytically ! ! D86 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D87 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D88 D(2,12,14,8) -14.2025 calculate D2E/DX2 analytically ! ! D89 D(2,12,14,15) 66.6983 calculate D2E/DX2 analytically ! ! D90 D(2,12,14,16) -113.3017 calculate D2E/DX2 analytically ! ! D91 D(9,12,14,8) -80.9008 calculate D2E/DX2 analytically ! ! D92 D(9,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D93 D(9,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D94 D(13,12,14,8) 99.0992 calculate D2E/DX2 analytically ! ! D95 D(13,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D96 D(13,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D97 D(7,14,15,4) 28.512 calculate D2E/DX2 analytically ! ! D98 D(8,14,15,4) 53.4511 calculate D2E/DX2 analytically ! ! D99 D(12,14,15,4) -55.4958 calculate D2E/DX2 analytically ! ! D100 D(16,14,15,4) 124.5042 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 -1.097464 2.265311 -0.173545 2 1 0 -0.570478 1.334083 -0.173692 3 1 0 -2.167390 2.272453 -0.183931 4 6 0 -0.414459 3.435736 -0.160248 5 1 0 -0.941445 4.366964 -0.160100 6 6 0 1.125434 3.425457 -0.145299 7 1 0 1.652420 2.494229 -0.145446 8 1 0 1.670183 4.346346 -0.134765 9 6 0 -0.680970 1.763327 1.948470 10 1 0 -1.247284 2.671158 1.954073 11 1 0 -1.185307 0.820571 1.906589 12 6 0 0.672862 1.803464 1.994234 13 1 0 1.239176 0.895633 1.988631 14 6 0 1.398731 3.160329 2.054510 15 1 0 0.832417 4.068160 2.060113 16 1 0 2.467438 3.198370 2.090806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.759539 2.507591 3.826436 2.271265 3.199295 8 H 3.462958 3.754438 4.362386 2.274993 2.611832 9 C 2.220000 2.167955 2.648733 2.704564 3.360482 10 H 2.171155 2.602541 2.361487 2.397609 2.727457 11 H 2.534157 2.229188 2.728136 3.421273 4.111883 12 C 2.836657 2.542856 3.609901 2.913481 3.717348 13 H 3.465676 2.853547 4.268531 3.715416 4.628422 14 C 3.463564 3.489677 4.303041 2.875528 3.440478 15 H 3.458892 3.799102 4.154412 2.623864 2.857484 16 H 4.325091 4.222849 5.245320 3.664549 4.248844 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 9 C 3.226397 3.219225 4.066912 0.000000 10 H 3.256703 3.584350 3.959938 1.070000 0.000000 11 H 4.041683 3.881324 4.975143 1.070000 1.852234 12 C 2.722734 2.452533 3.463168 1.355200 2.107479 13 H 3.311586 2.698252 4.074555 2.107479 3.055514 14 C 2.232519 2.312543 2.504646 2.507591 2.692725 15 H 2.315765 2.830929 2.365741 2.759539 2.507591 16 H 2.617768 2.482115 2.628047 3.462958 3.754438 11 12 13 14 15 11 H 0.000000 12 C 2.103938 0.000000 13 H 2.427032 1.070000 0.000000 14 C 3.489068 1.540000 2.271265 0.000000 15 H 3.826436 2.271265 3.199295 1.070000 0.000000 16 H 4.362386 2.274993 2.611832 1.070000 1.852234 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 1.617681 -0.516881 0.241158 2 1 0 1.183034 -0.835985 1.165363 3 1 0 2.335979 -1.137498 -0.252585 4 6 0 1.261547 0.670616 -0.306186 5 1 0 1.696195 0.989720 -1.230391 6 6 0 0.227735 1.563841 0.404435 7 1 0 -0.206912 1.244737 1.328640 8 1 0 -0.057408 2.502466 -0.022854 9 6 0 -0.280234 -1.551078 -0.265552 10 1 0 0.174320 -1.273367 -1.193537 11 1 0 -0.000627 -2.466800 0.212123 12 6 0 -1.208864 -0.746991 0.306862 13 1 0 -1.663418 -1.024703 1.234848 14 6 0 -1.611288 0.570964 -0.380632 15 1 0 -1.156735 0.848675 -1.308618 16 1 0 -2.343889 1.209928 0.066494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3851469 3.6547306 2.3000511 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 225.4201517030 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) = -231.543167376 A.U. after 14 cycles Convg = 0.1637D-08 -V/T = 2.0035 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= 5.82D-02 1.06D-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= 2.42D-03 2.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.69D-05 1.06D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.74D-07 7.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.26D-09 6.06D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.43D-12 3.20D-07. Inverted reduced A of dimension 226 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 -- -11.19193 -11.18716 -11.17092 -11.16906 -11.16551 Alpha occ. eigenvalues -- -11.15728 -1.08019 -1.01933 -0.94097 -0.86107 Alpha occ. eigenvalues -- -0.76948 -0.75050 -0.65321 -0.63524 -0.60795 Alpha occ. eigenvalues -- -0.56875 -0.54600 -0.53538 -0.49817 -0.49259 Alpha occ. eigenvalues -- -0.44844 -0.30548 -0.27033 Alpha virt. eigenvalues -- 0.13011 0.16912 0.26500 0.28373 0.29158 Alpha virt. eigenvalues -- 0.29667 0.32366 0.34956 0.35961 0.37096 Alpha virt. eigenvalues -- 0.37918 0.38547 0.40873 0.49486 0.52204 Alpha virt. eigenvalues -- 0.56781 0.57269 0.85037 0.89209 0.94250 Alpha virt. eigenvalues -- 0.94963 0.97979 0.98102 1.02063 1.04905 Alpha virt. eigenvalues -- 1.05152 1.09042 1.12298 1.15427 1.17268 Alpha virt. eigenvalues -- 1.21035 1.27264 1.31488 1.32110 1.35078 Alpha virt. eigenvalues -- 1.37316 1.38234 1.40594 1.40953 1.43214 Alpha virt. eigenvalues -- 1.48322 1.53982 1.61081 1.65192 1.71919 Alpha virt. eigenvalues -- 1.73132 1.82149 2.00909 2.19003 2.24381 Alpha virt. eigenvalues -- 2.59565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.397601 0.406733 0.393700 0.472006 -0.043705 -0.089019 2 H 0.406733 0.436110 -0.017823 -0.050461 0.001838 -0.000412 3 H 0.393700 -0.017823 0.457891 -0.051818 -0.001178 0.002359 4 C 0.472006 -0.050461 -0.051818 5.278207 0.402938 0.411412 5 H -0.043705 0.001838 -0.001178 0.402938 0.444942 -0.025920 6 C -0.089019 -0.000412 0.002359 0.411412 -0.025920 5.329214 7 H 0.002403 0.001159 -0.000011 -0.039484 0.000985 0.390612 8 H 0.001978 0.000038 -0.000037 -0.038031 0.000045 0.380216 9 C -0.040702 -0.015755 -0.002264 -0.048963 0.000338 -0.014692 10 H -0.018169 0.000872 -0.000847 -0.012141 0.000307 0.000500 11 H -0.004416 -0.001771 -0.000203 0.001005 -0.000012 0.000104 12 C -0.034247 -0.007140 0.000781 -0.031864 0.000122 -0.040705 13 H 0.000230 0.000326 -0.000006 0.000072 0.000001 0.000001 14 C -0.007103 0.000212 0.000007 -0.023737 0.000025 0.119360 15 H 0.000315 0.000028 0.000000 -0.004446 0.000302 -0.016303 16 H 0.000033 0.000001 0.000000 0.000601 -0.000002 -0.005268 7 8 9 10 11 12 1 C 0.002403 0.001978 -0.040702 -0.018169 -0.004416 -0.034247 2 H 0.001159 0.000038 -0.015755 0.000872 -0.001771 -0.007140 3 H -0.000011 -0.000037 -0.002264 -0.000847 -0.000203 0.000781 4 C -0.039484 -0.038031 -0.048963 -0.012141 0.001005 -0.031864 5 H 0.000985 0.000045 0.000338 0.000307 -0.000012 0.000122 6 C 0.390612 0.380216 -0.014692 0.000500 0.000104 -0.040705 7 H 0.445515 -0.020543 0.000595 0.000064 -0.000005 -0.007665 8 H -0.020543 0.461018 0.000154 -0.000002 0.000000 0.000837 9 C 0.000595 0.000154 5.413410 0.410120 0.395369 0.477386 10 H 0.000064 -0.000002 0.410120 0.442614 -0.018089 -0.050788 11 H -0.000005 0.000000 0.395369 -0.018089 0.461037 -0.051856 12 C -0.007665 0.000837 0.477386 -0.050788 -0.051856 5.275399 13 H 0.000288 -0.000003 -0.043218 0.001864 -0.001221 0.403037 14 C -0.018285 -0.007821 -0.090616 -0.000608 0.002388 0.407841 15 H 0.001158 -0.000694 0.002419 0.001147 -0.000015 -0.038570 16 H -0.000216 -0.000178 0.001982 0.000042 -0.000038 -0.037877 13 14 15 16 1 C 0.000230 -0.007103 0.000315 0.000033 2 H 0.000326 0.000212 0.000028 0.000001 3 H -0.000006 0.000007 0.000000 0.000000 4 C 0.000072 -0.023737 -0.004446 0.000601 5 H 0.000001 0.000025 0.000302 -0.000002 6 C 0.000001 0.119360 -0.016303 -0.005268 7 H 0.000288 -0.018285 0.001158 -0.000216 8 H -0.000003 -0.007821 -0.000694 -0.000178 9 C -0.043218 -0.090616 0.002419 0.001982 10 H 0.001864 -0.000608 0.001147 0.000042 11 H -0.001221 0.002388 -0.000015 -0.000038 12 C 0.403037 0.407841 -0.038570 -0.037877 13 H 0.446914 -0.026649 0.000989 0.000059 14 C -0.026649 5.317085 0.388029 0.379543 15 H 0.000989 0.388029 0.442834 -0.021011 16 H 0.000059 0.379543 -0.021011 0.460903 Mulliken atomic charges: 1 1 C -0.437639 2 H 0.246046 3 H 0.219447 4 C -0.265295 5 H 0.218974 6 C -0.441460 7 H 0.243429 8 H 0.223023 9 C -0.445564 10 H 0.243115 11 H 0.217722 12 C -0.264690 13 H 0.217318 14 C -0.439672 15 H 0.243819 16 H 0.221427 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027854 4 C -0.046320 6 C 0.024991 9 C 0.015272 12 C -0.047372 14 C 0.025574 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.814131 2 H 0.299304 3 H 0.545918 4 C -0.555189 5 H 0.518589 6 C -0.830745 7 H 0.313986 8 H 0.514306 9 C -0.808357 10 H 0.297001 11 H 0.516068 12 C -0.554013 13 H 0.515410 14 C -0.819308 15 H 0.315512 16 H 0.545649 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031091 2 H 0.000000 3 H 0.000000 4 C -0.036600 5 H 0.000000 6 C -0.002453 7 H 0.000000 8 H 0.000000 9 C 0.004712 10 H 0.000000 11 H 0.000000 12 C -0.038603 13 H 0.000000 14 C 0.041853 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 600.0467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0039 Y= 0.1029 Z= -0.0045 Tot= 0.1031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0041 YY= -38.4488 ZZ= -37.9043 XY= -4.6451 XZ= -3.9950 YZ= -2.7136 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5517 YY= 1.0036 ZZ= 1.5481 XY= -4.6451 XZ= -3.9950 YZ= -2.7136 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5079 YYY= 0.5349 ZZZ= -0.0364 XYY= 0.2672 XXY= 0.2664 XXZ= -0.4241 XZZ= 0.1965 YZZ= -0.2827 YYZ= 0.2816 XYZ= 0.1808 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -410.1081 YYYY= -331.0005 ZZZZ= -92.8369 XXXY= -22.8007 XXXZ= -21.7490 YYYX= -17.7384 YYYZ= -13.5428 ZZZX= -8.4160 ZZZY= -5.8752 XXYY= -124.5895 XXZZ= -82.1970 YYZZ= -73.3778 XXYZ= -4.0165 YYXZ= -6.7154 ZZXY= -1.5724 N-N= 2.254201517030D+02 E-N=-9.886106686189D+02 KE= 2.307338801989D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.826 -4.086 72.782 -0.987 -1.580 45.903 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 0.016394720 0.015896228 -0.004631690 2 1 -0.007871659 0.001523273 -0.023046779 3 1 -0.002274503 -0.005186979 -0.000695627 4 6 0.074115311 -0.016021403 -0.039163284 5 1 0.003471939 0.004419485 0.001506945 6 6 -0.068708326 -0.000662151 0.065370358 7 1 -0.001061055 0.003006851 -0.026893564 8 1 0.001149578 0.000558021 -0.014088437 9 6 0.018237700 0.001854305 0.009284579 10 1 -0.002830324 -0.009566858 0.024646264 11 1 -0.005701223 0.000610023 0.004593619 12 6 0.013441857 0.068262281 0.043444227 13 1 0.006011648 0.001161285 -0.001298031 14 6 -0.045261628 -0.064108572 -0.072025418 15 1 0.000224394 -0.002383242 0.026115148 16 1 0.000661571 0.000637453 0.006881691 ------------------------------------------------------------------- Cartesian Forces: Max 0.074115311 RMS 0.028302215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054938760 RMS 0.007319160 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 --- -0.02267 0.00238 0.00386 0.00514 0.00665 Eigenvalues --- 0.00810 0.00960 0.01040 0.01072 0.01112 Eigenvalues --- 0.01218 0.01258 0.01306 0.01362 0.01563 Eigenvalues --- 0.01626 0.01726 0.02055 0.02676 0.03226 Eigenvalues --- 0.03731 0.04934 0.05183 0.05309 0.06281 Eigenvalues --- 0.06877 0.07579 0.09526 0.11892 0.13491 Eigenvalues --- 0.25428 0.28155 0.29527 0.30278 0.31863 Eigenvalues --- 0.32589 0.33415 0.34339 0.38094 0.40105 Eigenvalues --- 0.40536 0.41264 Eigenvectors required to have negative eigenvalues: R18 R20 R4 R23 R9 1 0.35139 0.25180 -0.22229 0.21502 -0.19290 R11 R28 R6 D19 D24 1 -0.18352 -0.16995 -0.15740 0.14308 0.13123 RFO step: Lambda0=5.065938014D-04 Lambda=-6.62019431D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.02003033 RMS(Int)= 0.00064531 Iteration 2 RMS(Cart)= 0.00033827 RMS(Int)= 0.00043359 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00043359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00999 0.00000 -0.00924 -0.00918 2.01282 R2 2.02201 0.00192 0.00000 0.00293 0.00298 2.02499 R3 2.56096 -0.00686 0.00000 0.00366 0.00372 2.56468 R4 4.19519 0.00550 0.00000 0.02379 0.02359 4.21878 R5 4.10289 0.00806 0.00000 0.05222 0.05241 4.15530 R6 4.78886 0.00704 0.00000 0.03771 0.03777 4.82664 R7 4.09684 0.00973 0.00000 0.05702 0.05713 4.15397 R8 4.80530 0.00186 0.00000 0.03397 0.03352 4.83882 R9 5.00538 0.00316 0.00000 0.01462 0.01462 5.02000 R10 2.02201 0.00214 0.00000 0.00366 0.00366 2.02567 R11 2.91018 -0.05494 0.00000 -0.14974 -0.14969 2.76049 R12 5.11089 0.00007 0.00000 0.01919 0.01850 5.12939 R13 4.53082 0.01112 0.00000 0.07086 0.07065 4.60148 R14 4.95838 -0.01447 0.00000 -0.03025 -0.03014 4.92825 R15 2.02201 -0.00385 0.00000 -0.00489 -0.00439 2.01762 R16 2.02201 -0.00101 0.00000 0.00073 0.00052 2.02253 R17 5.14522 -0.01548 0.00000 -0.05227 -0.05312 5.09210 R18 4.21885 -0.00670 0.00000 -0.06353 -0.06241 4.15644 R19 4.37616 -0.00074 0.00000 0.00021 -0.00001 4.37615 R20 4.94686 -0.00162 0.00000 -0.03358 -0.03343 4.91343 R21 4.63462 0.00157 0.00000 0.03667 0.03581 4.67043 R22 4.37007 -0.00248 0.00000 -0.00261 -0.00196 4.36811 R23 4.73309 0.00633 0.00000 0.00215 0.00243 4.73553 R24 2.02201 -0.00861 0.00000 -0.00865 -0.00847 2.01353 R25 2.02201 -0.00011 0.00000 0.00087 0.00086 2.02287 R26 2.56096 -0.00962 0.00000 0.00183 0.00208 2.56304 R27 2.02201 0.00220 0.00000 0.00340 0.00340 2.02541 R28 2.91018 -0.05326 0.00000 -0.14996 -0.14908 2.76109 R29 2.02201 -0.00587 0.00000 -0.00338 -0.00302 2.01899 R30 2.02201 0.00206 0.00000 0.00368 0.00363 2.02563 A1 2.09241 -0.00524 0.00000 -0.01719 -0.01717 2.07524 A2 2.09836 0.00071 0.00000 0.00105 0.00066 2.09902 A3 1.76889 0.00040 0.00000 0.01217 0.01232 1.78122 A4 1.07130 0.00335 0.00000 0.01799 0.01827 1.08957 A5 2.09241 0.00453 0.00000 0.01614 0.01637 2.10879 A6 1.51002 -0.00053 0.00000 -0.00480 -0.00473 1.50529 A7 1.54791 -0.00292 0.00000 -0.00767 -0.00751 1.54039 A8 2.09647 -0.00110 0.00000 -0.00549 -0.00576 2.09071 A9 0.79512 -0.00451 0.00000 -0.01377 -0.01371 0.78140 A10 1.65093 -0.00359 0.00000 -0.02362 -0.02389 1.62704 A11 2.09836 0.00048 0.00000 -0.00384 -0.00394 2.09442 A12 2.09241 0.00075 0.00000 0.00860 0.00884 2.10126 A13 2.04425 -0.00604 0.00000 -0.01707 -0.01719 2.02707 A14 2.09241 -0.00122 0.00000 -0.00476 -0.00498 2.08743 A15 2.08234 -0.00235 0.00000 -0.01329 -0.01326 2.06909 A16 1.67733 -0.00056 0.00000 -0.01045 -0.01037 1.66697 A17 1.59496 -0.00110 0.00000 -0.00739 -0.00736 1.58760 A18 1.65774 0.00046 0.00000 0.00402 0.00394 1.66168 A19 1.91415 0.00033 0.00000 0.00391 0.00377 1.91792 A20 1.08839 -0.00807 0.00000 -0.02051 -0.02072 1.06767 A21 1.04222 -0.00733 0.00000 -0.01834 -0.01848 1.02374 A22 2.09241 0.00641 0.00000 0.01242 0.01099 2.10341 A23 2.09836 -0.00334 0.00000 -0.00315 -0.00385 2.09450 A24 1.41557 0.00796 0.00000 0.02383 0.02402 1.43959 A25 1.70395 0.00157 0.00000 0.01174 0.01181 1.71576 A26 2.11939 0.00190 0.00000 0.01430 0.01429 2.13368 A27 2.09241 -0.00307 0.00000 -0.00927 -0.01030 2.08212 A28 1.87967 0.00161 0.00000 0.03099 0.03057 1.91024 A29 1.23675 0.00197 0.00000 0.02677 0.02697 1.26372 A30 2.20135 -0.00344 0.00000 0.00419 0.00399 2.20534 A31 1.38593 0.00307 0.00000 0.02408 0.02422 1.41015 A32 1.37480 0.00500 0.00000 0.02244 0.02240 1.39720 A33 0.92222 -0.00697 0.00000 -0.01873 -0.01911 0.90310 A34 0.87929 -0.00832 0.00000 -0.01930 -0.01938 0.85990 A35 0.76041 -0.00378 0.00000 -0.00390 -0.00410 0.75630 A36 1.78544 -0.00404 0.00000 -0.01918 -0.01951 1.76594 A37 0.76497 -0.00382 0.00000 -0.00970 -0.00965 0.75533 A38 0.86872 -0.00390 0.00000 -0.00660 -0.00655 0.86216 A39 1.77224 -0.00099 0.00000 0.00934 0.00947 1.78171 A40 1.38092 0.00272 0.00000 0.01064 0.01082 1.39173 A41 0.80757 -0.00014 0.00000 0.00227 0.00238 0.80995 A42 1.09743 0.00177 0.00000 0.01235 0.01257 1.11000 A43 1.44379 -0.00060 0.00000 0.00394 0.00411 1.44790 A44 2.19212 -0.00372 0.00000 -0.01938 -0.01972 2.17240 A45 2.16610 -0.00033 0.00000 0.00758 0.00783 2.17392 A46 1.48025 -0.00394 0.00000 -0.02356 -0.02410 1.45615 A47 2.09241 -0.00488 0.00000 -0.01643 -0.01680 2.07561 A48 2.09836 0.00131 0.00000 0.00092 0.00084 2.09919 A49 2.09241 0.00357 0.00000 0.01551 0.01590 2.10831 A50 1.07162 -0.00795 0.00000 -0.01364 -0.01346 1.05815 A51 1.05121 -0.00955 0.00000 -0.02649 -0.02609 1.02512 A52 1.66866 0.00047 0.00000 -0.00727 -0.00734 1.66132 A53 2.01138 -0.00534 0.00000 -0.01714 -0.01756 1.99383 A54 1.72861 -0.00452 0.00000 -0.00430 -0.00387 1.72474 A55 1.99692 -0.00003 0.00000 -0.00318 -0.00343 1.99349 A56 1.95831 -0.00516 0.00000 -0.01130 -0.01087 1.94744 A57 1.59380 -0.00064 0.00000 -0.00712 -0.00705 1.58675 A58 2.09836 0.00183 0.00000 -0.00055 -0.00061 2.09775 A59 2.09241 -0.00189 0.00000 0.00431 0.00426 2.09667 A60 2.09241 0.00006 0.00000 -0.00376 -0.00383 2.08858 A61 0.78551 -0.00229 0.00000 -0.00317 -0.00344 0.78207 A62 1.88328 0.00346 0.00000 0.03215 0.03126 1.91455 A63 1.50369 0.00194 0.00000 0.01269 0.01260 1.51629 A64 2.01982 0.00760 0.00000 0.03540 0.03556 2.05538 A65 1.22407 -0.00008 0.00000 0.02265 0.02251 1.24658 A66 1.47522 0.00090 0.00000 0.00551 0.00534 1.48056 A67 2.09241 0.01259 0.00000 0.02600 0.02392 2.11633 A68 2.09836 0.00104 0.00000 0.00746 0.00643 2.10478 A69 2.09241 -0.01363 0.00000 -0.03346 -0.03390 2.05851 A70 1.61339 -0.01161 0.00000 -0.05083 -0.05026 1.56313 D1 -2.12672 -0.00018 0.00000 -0.01108 -0.01107 -2.13779 D2 1.01488 0.00242 0.00000 0.00692 0.00670 1.02157 D3 -0.51199 -0.00175 0.00000 -0.01350 -0.01353 -0.52552 D4 -0.90674 0.00260 0.00000 0.00640 0.00613 -0.90061 D5 3.14159 -0.00122 0.00000 -0.00734 -0.00765 3.13394 D6 0.00000 -0.00222 0.00000 -0.02062 -0.02094 -0.02094 D7 -1.23458 -0.00719 0.00000 -0.03398 -0.03393 -1.26851 D8 0.00000 0.00138 0.00000 0.01065 0.01047 0.01047 D9 3.14159 0.00037 0.00000 -0.00263 -0.00282 3.13877 D10 1.90701 -0.00460 0.00000 -0.01599 -0.01582 1.89120 D11 -1.87851 0.00275 0.00000 0.01293 0.01266 -1.86585 D12 1.26308 0.00174 0.00000 -0.00035 -0.00063 1.26245 D13 0.02850 -0.00323 0.00000 -0.01371 -0.01362 0.01488 D14 -1.09846 0.00577 0.00000 0.01763 0.01758 -1.08088 D15 -1.56092 0.00281 0.00000 0.00817 0.00847 -1.55245 D16 -3.10218 0.00492 0.00000 0.01529 0.01531 -3.08687 D17 -0.88809 0.00277 0.00000 -0.00222 -0.00198 -0.89007 D18 0.00000 0.00997 0.00000 0.06343 0.06358 0.06358 D19 3.14159 -0.00281 0.00000 -0.02236 -0.02234 3.11926 D20 -0.92792 -0.00281 0.00000 -0.00361 -0.00373 -0.93165 D21 -1.45726 0.00585 0.00000 0.02271 0.02257 -1.43469 D22 -1.47872 0.00286 0.00000 0.01468 0.01449 -1.46424 D23 3.14159 0.00896 0.00000 0.05019 0.05034 -3.09125 D24 0.00000 -0.00381 0.00000 -0.03560 -0.03557 -0.03557 D25 2.21367 -0.00382 0.00000 -0.01684 -0.01696 2.19671 D26 1.68433 0.00484 0.00000 0.00948 0.00934 1.69367 D27 1.66287 0.00185 0.00000 0.00145 0.00125 1.66412 D28 0.90606 0.01229 0.00000 0.06670 0.06692 0.97298 D29 -2.23553 -0.00048 0.00000 -0.01909 -0.01900 -2.25453 D30 -0.02186 -0.00049 0.00000 -0.00034 -0.00039 -0.02225 D31 -0.55120 0.00817 0.00000 0.02598 0.02591 -0.52529 D32 -0.57266 0.00518 0.00000 0.01795 0.01783 -0.55484 D33 1.22843 0.01015 0.00000 0.06360 0.06385 1.29228 D34 -1.91316 -0.00262 0.00000 -0.02219 -0.02207 -1.93523 D35 0.30051 -0.00263 0.00000 -0.00344 -0.00346 0.29705 D36 -0.22883 0.00603 0.00000 0.02289 0.02284 -0.20599 D37 -0.25029 0.00305 0.00000 0.01486 0.01475 -0.23554 D38 2.45213 0.00049 0.00000 -0.00106 -0.00107 2.45105 D39 1.40310 0.00355 0.00000 0.00988 0.00993 1.41302 D40 1.93944 0.00217 0.00000 0.00648 0.00666 1.94610 D41 -2.19920 0.00359 0.00000 0.01078 0.01107 -2.18812 D42 -1.58828 -0.00202 0.00000 -0.01138 -0.01161 -1.59989 D43 -2.63731 0.00104 0.00000 -0.00044 -0.00061 -2.63792 D44 -2.10097 -0.00034 0.00000 -0.00384 -0.00387 -2.10485 D45 0.04358 0.00108 0.00000 0.00046 0.00054 0.04412 D46 -2.52610 -0.00521 0.00000 -0.01659 -0.01655 -2.54265 D47 2.70806 -0.00214 0.00000 -0.00565 -0.00555 2.70251 D48 -3.03878 -0.00352 0.00000 -0.00905 -0.00882 -3.04760 D49 -0.89423 -0.00210 0.00000 -0.00474 -0.00440 -0.89864 D50 -1.06933 -0.00396 0.00000 -0.01245 -0.01270 -1.08202 D51 0.99323 0.00184 0.00000 0.02983 0.02869 1.02193 D52 -3.10264 -0.00067 0.00000 0.01379 0.01301 -3.08963 D53 1.03920 -0.00108 0.00000 0.01855 0.01744 1.05664 D54 1.50047 -0.00096 0.00000 0.02085 0.01990 1.52036 D55 0.85384 0.00372 0.00000 0.00956 0.00968 0.86353 D56 0.04402 0.00112 0.00000 0.00078 0.00086 0.04488 D57 2.29903 0.00014 0.00000 -0.00481 -0.00458 2.29444 D58 2.96756 0.00464 0.00000 0.02472 0.02444 2.99200 D59 2.15774 0.00205 0.00000 0.01593 0.01562 2.17335 D60 -1.87044 0.00106 0.00000 0.01035 0.01017 -1.86027 D61 2.39194 0.00488 0.00000 0.01472 0.01440 2.40634 D62 1.58212 0.00229 0.00000 0.00594 0.00558 1.58769 D63 -2.44606 0.00130 0.00000 0.00035 0.00013 -2.44593 D64 -2.90617 0.00621 0.00000 0.02560 0.02562 -2.88055 D65 2.56719 0.00362 0.00000 0.01682 0.01679 2.58399 D66 -1.46099 0.00263 0.00000 0.01124 0.01135 -1.44964 D67 -0.97224 0.00208 0.00000 0.01981 0.01919 -0.95305 D68 0.40166 -0.00214 0.00000 -0.00447 -0.00447 0.39720 D69 0.05628 -0.00293 0.00000 -0.01409 -0.01363 0.04265 D70 -1.78434 0.00052 0.00000 0.00357 0.00354 -1.78080 D71 1.35725 -0.00215 0.00000 -0.01665 -0.01690 1.34036 D72 0.38131 -0.00144 0.00000 -0.00503 -0.00516 0.37615 D73 0.03593 -0.00224 0.00000 -0.01466 -0.01432 0.02161 D74 -1.80469 0.00122 0.00000 0.00301 0.00285 -1.80184 D75 1.33690 -0.00145 0.00000 -0.01722 -0.01758 1.31932 D76 -0.02486 -0.00021 0.00000 0.00079 0.00076 -0.02410 D77 -0.37024 -0.00100 0.00000 -0.00884 -0.00840 -0.37864 D78 -2.21086 0.00246 0.00000 0.00883 0.00877 -2.20209 D79 0.93073 -0.00021 0.00000 -0.01139 -0.01167 0.91906 D80 -0.95559 -0.00294 0.00000 -0.01337 -0.01336 -0.96895 D81 -1.30097 -0.00373 0.00000 -0.02299 -0.02252 -1.32350 D82 3.14159 -0.00028 0.00000 -0.00533 -0.00535 3.13624 D83 0.00000 -0.00295 0.00000 -0.02555 -0.02579 -0.02579 D84 2.18600 -0.00203 0.00000 -0.00055 -0.00071 2.18529 D85 1.84062 -0.00282 0.00000 -0.01017 -0.00988 1.83074 D86 0.00000 0.00064 0.00000 0.00749 0.00729 0.00729 D87 3.14159 -0.00204 0.00000 -0.01273 -0.01314 3.12845 D88 -0.24788 0.00383 0.00000 0.01929 0.01888 -0.22900 D89 1.16410 0.01255 0.00000 0.07508 0.07591 1.24001 D90 -1.97749 -0.00302 0.00000 -0.01580 -0.01650 -1.99398 D91 -1.41198 0.00276 0.00000 0.01233 0.01211 -1.39987 D92 0.00000 0.01149 0.00000 0.06812 0.06915 0.06915 D93 3.14159 -0.00408 0.00000 -0.02276 -0.02326 3.11833 D94 1.72961 0.00010 0.00000 -0.00782 -0.00822 1.72139 D95 3.14159 0.00882 0.00000 0.04797 0.04882 -3.09278 D96 0.00000 -0.00674 0.00000 -0.04291 -0.04359 -0.04359 D97 0.49763 -0.00015 0.00000 -0.00832 -0.00830 0.48933 D98 0.93290 -0.00993 0.00000 -0.02917 -0.02893 0.90397 D99 -0.96858 -0.01644 0.00000 -0.07668 -0.07821 -1.04680 D100 2.17301 -0.00093 0.00000 0.01389 0.01182 2.18483 Item Value Threshold Converged? Maximum Force 0.054939 0.000450 NO RMS Force 0.007319 0.000300 NO Maximum Displacement 0.091503 0.001800 NO RMS Displacement 0.020206 0.001200 NO Predicted change in Energy=-3.022993D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068740 2.270779 -0.176453 2 1 0 -0.555041 1.337756 -0.186813 3 1 0 -2.140164 2.272338 -0.194537 4 6 0 -0.371766 3.435219 -0.161734 5 1 0 -0.893023 4.371878 -0.158442 6 6 0 1.088691 3.422092 -0.133552 7 1 0 1.623615 2.499392 -0.182677 8 1 0 1.632515 4.343863 -0.142758 9 6 0 -0.674121 1.774863 1.964184 10 1 0 -1.248469 2.672225 1.977996 11 1 0 -1.184079 0.834226 1.932261 12 6 0 0.680571 1.829439 2.001369 13 1 0 1.256872 0.925806 1.992370 14 6 0 1.362086 3.121593 2.028099 15 1 0 0.813377 4.036734 2.082110 16 1 0 2.431542 3.173389 2.078979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065141 0.000000 3 H 1.071578 1.840140 0.000000 4 C 1.357170 2.105604 2.116743 0.000000 5 H 2.108510 3.053020 2.442280 1.071937 0.000000 6 C 2.445786 2.655023 3.427997 1.460789 2.197705 7 H 2.702051 2.468999 3.770641 2.204033 3.136919 8 H 3.405230 3.718066 4.304301 2.200713 2.525742 9 C 2.232483 2.198188 2.656472 2.714356 3.361241 10 H 2.198888 2.635915 2.382211 2.434998 2.753094 11 H 2.554146 2.267092 2.739623 3.436544 4.119555 12 C 2.828034 2.560592 3.602042 2.892224 3.688492 13 H 3.452711 2.863839 4.258587 3.686432 4.596026 14 C 3.390110 3.429765 4.234041 2.810690 3.380783 15 H 3.429587 3.782203 4.125485 2.607915 2.836230 16 H 4.260710 4.174092 5.184715 3.598317 4.182722 6 7 8 9 10 6 C 0.000000 7 H 1.067676 0.000000 8 H 1.070276 1.844924 0.000000 9 C 3.197087 3.227003 4.044692 0.000000 10 H 3.237786 3.598229 3.948676 1.065516 0.000000 11 H 4.016232 3.889587 4.955447 1.070455 1.839695 12 C 2.694623 2.471483 3.438866 1.356300 2.105238 13 H 3.283180 2.709520 4.047590 2.109603 3.054001 14 C 2.199496 2.311507 2.505932 2.442110 2.649423 15 H 2.315759 2.854674 2.390680 2.709726 2.474659 16 H 2.600076 2.494414 2.635254 3.407961 3.715353 11 12 13 14 15 11 H 0.000000 12 C 2.114744 0.000000 13 H 2.443408 1.071801 0.000000 14 C 3.424060 1.461108 2.198596 0.000000 15 H 3.777346 2.212760 3.143662 1.068401 0.000000 16 H 4.308819 2.208648 2.537514 1.071918 1.834075 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 1.514015 -0.724245 0.245145 2 1 0 1.059044 -0.977532 1.174324 3 1 0 2.135911 -1.448606 -0.241502 4 6 0 1.322217 0.504680 -0.297871 5 1 0 1.787818 0.757521 -1.229716 6 6 0 0.469644 1.483720 0.371833 7 1 0 0.035681 1.264512 1.322389 8 1 0 0.339042 2.458069 -0.051344 9 6 0 -0.520140 -1.488431 -0.266923 10 1 0 -0.040158 -1.300906 -1.199541 11 1 0 -0.379182 -2.438288 0.206127 12 6 0 -1.307517 -0.540504 0.299665 13 1 0 -1.793628 -0.732377 1.235420 14 6 0 -1.476628 0.757021 -0.350464 15 1 0 -1.040173 0.960277 -1.304233 16 1 0 -2.113896 1.503884 0.079762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5435397 3.7152998 2.3536367 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 228.1279545511 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) = -231.572573625 A.U. after 14 cycles Convg = 0.5774D-08 -V/T = 2.0023 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 0.008559684 0.009293503 0.004641746 2 1 -0.004299459 -0.002097466 -0.022779784 3 1 -0.000907641 -0.003358777 -0.000983976 4 6 0.046363525 -0.010123525 -0.037881267 5 1 0.001853764 0.002589085 0.002024488 6 6 -0.039186847 0.001359894 0.053524584 7 1 0.000381780 0.002438953 -0.024261518 8 1 0.002511510 -0.000103135 -0.011176294 9 6 0.007687019 -0.001519998 -0.001059901 10 1 -0.004171190 -0.004636979 0.023965292 11 1 -0.003981107 0.000166467 0.005003331 12 6 0.007220157 0.043118889 0.039900557 13 1 0.003472127 0.000610411 -0.001807954 14 6 -0.024748322 -0.035841198 -0.057559935 15 1 -0.000780384 -0.002219137 0.023475590 16 1 0.000025385 0.000323013 0.004975040 ------------------------------------------------------------------- Cartesian Forces: Max 0.057559935 RMS 0.020203720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030830856 RMS 0.004479303 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 --- -0.02384 0.00170 0.00370 0.00518 0.00666 Eigenvalues --- 0.00800 0.00957 0.01005 0.01068 0.01113 Eigenvalues --- 0.01207 0.01261 0.01284 0.01340 0.01553 Eigenvalues --- 0.01619 0.01725 0.02054 0.02670 0.03291 Eigenvalues --- 0.03730 0.04928 0.05253 0.05311 0.06275 Eigenvalues --- 0.06891 0.07585 0.10000 0.13417 0.13991 Eigenvalues --- 0.25422 0.28135 0.29522 0.30265 0.31861 Eigenvalues --- 0.32599 0.33415 0.34325 0.38202 0.40116 Eigenvalues --- 0.40543 0.41284 Eigenvectors required to have negative eigenvalues: R18 R20 R4 R23 R9 1 0.35772 0.25636 -0.21113 0.21109 -0.18266 R11 R6 R28 D89 D19 1 -0.16426 -0.15787 -0.15331 -0.14217 0.14194 RFO step: Lambda0=1.095830371D-03 Lambda=-3.61036670D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.01720065 RMS(Int)= 0.00043986 Iteration 2 RMS(Cart)= 0.00021569 RMS(Int)= 0.00034013 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00034013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01282 -0.00480 0.00000 -0.00268 -0.00191 2.01092 R2 2.02499 0.00111 0.00000 0.00250 0.00269 2.02768 R3 2.56468 -0.00248 0.00000 0.01870 0.01881 2.58349 R4 4.21878 0.00281 0.00000 -0.04849 -0.04852 4.17026 R5 4.15530 0.00698 0.00000 0.05642 0.05640 4.21170 R6 4.82664 0.00486 0.00000 -0.00775 -0.00790 4.81874 R7 4.15397 0.00794 0.00000 0.06054 0.06046 4.21443 R8 4.83882 0.00339 0.00000 0.05807 0.05805 4.89687 R9 5.02000 0.00137 0.00000 -0.04951 -0.04968 4.97032 R10 2.02567 0.00137 0.00000 0.00259 0.00259 2.02826 R11 2.76049 -0.03083 0.00000 -0.11615 -0.11658 2.64391 R12 5.12939 0.00095 0.00000 0.00190 0.00193 5.13132 R13 4.60148 0.01002 0.00000 0.10978 0.10959 4.71106 R14 4.92825 -0.00708 0.00000 0.00304 0.00328 4.93152 R15 2.01762 -0.00210 0.00000 -0.00227 -0.00201 2.01561 R16 2.02253 -0.00006 0.00000 0.00168 0.00171 2.02424 R17 5.09210 -0.00882 0.00000 -0.00379 -0.00422 5.08788 R18 4.15644 -0.00532 0.00000 0.01659 0.01682 4.17326 R19 4.37615 0.00011 0.00000 0.04381 0.04405 4.42020 R20 4.91343 -0.00188 0.00000 0.01985 0.01975 4.93319 R21 4.67043 0.00350 0.00000 0.06265 0.06223 4.73266 R22 4.36811 -0.00047 0.00000 0.04080 0.04149 4.40960 R23 4.73553 0.00368 0.00000 0.04605 0.04594 4.78146 R24 2.01353 -0.00429 0.00000 -0.00281 -0.00221 2.01132 R25 2.02287 0.00006 0.00000 0.00097 0.00093 2.02380 R26 2.56304 -0.00357 0.00000 0.01913 0.01875 2.58179 R27 2.02541 0.00137 0.00000 0.00263 0.00263 2.02804 R28 2.76109 -0.03020 0.00000 -0.11461 -0.11467 2.64642 R29 2.01899 -0.00277 0.00000 -0.00131 -0.00126 2.01773 R30 2.02563 0.00136 0.00000 0.00187 0.00191 2.02754 A1 2.07524 -0.00352 0.00000 -0.01508 -0.01557 2.05967 A2 2.09902 0.00045 0.00000 0.00794 0.00648 2.10550 A3 1.78122 0.00155 0.00000 0.05170 0.05137 1.83259 A4 1.08957 0.00311 0.00000 0.04694 0.04719 1.13676 A5 2.10879 0.00302 0.00000 0.00596 0.00541 2.11419 A6 1.50529 -0.00054 0.00000 -0.00798 -0.00773 1.49756 A7 1.54039 -0.00179 0.00000 -0.00612 -0.00600 1.53439 A8 2.09071 -0.00053 0.00000 0.01593 0.01579 2.10650 A9 0.78140 -0.00273 0.00000 -0.00475 -0.00502 0.77638 A10 1.62704 -0.00364 0.00000 -0.05570 -0.05560 1.57144 A11 2.09442 -0.00007 0.00000 -0.00772 -0.00813 2.08628 A12 2.10126 0.00101 0.00000 0.00945 0.00964 2.11090 A13 2.02707 -0.00379 0.00000 -0.03465 -0.03482 1.99225 A14 2.08743 -0.00096 0.00000 -0.00205 -0.00215 2.08529 A15 2.06909 -0.00189 0.00000 -0.02246 -0.02263 2.04646 A16 1.66697 -0.00093 0.00000 -0.02325 -0.02291 1.64406 A17 1.58760 -0.00085 0.00000 -0.00484 -0.00499 1.58260 A18 1.66168 0.00067 0.00000 0.01935 0.01955 1.68123 A19 1.91792 0.00050 0.00000 0.01556 0.01521 1.93313 A20 1.06767 -0.00454 0.00000 -0.01587 -0.01609 1.05158 A21 1.02374 -0.00409 0.00000 -0.01882 -0.01910 1.00464 A22 2.10341 0.00299 0.00000 0.00628 0.00576 2.10916 A23 2.09450 -0.00143 0.00000 0.00911 0.00931 2.10381 A24 1.43959 0.00443 0.00000 0.00700 0.00680 1.44639 A25 1.71576 0.00117 0.00000 0.00000 -0.00028 1.71548 A26 2.13368 0.00144 0.00000 -0.00167 -0.00191 2.13177 A27 2.08212 -0.00229 0.00000 -0.01822 -0.01850 2.06362 A28 1.91024 0.00215 0.00000 0.00984 0.00992 1.92016 A29 1.26372 0.00237 0.00000 0.01229 0.01258 1.27630 A30 2.20534 -0.00131 0.00000 -0.00982 -0.00983 2.19551 A31 1.41015 0.00279 0.00000 0.01620 0.01627 1.42643 A32 1.39720 0.00325 0.00000 0.01110 0.01103 1.40823 A33 0.90310 -0.00427 0.00000 -0.02575 -0.02580 0.87730 A34 0.85990 -0.00455 0.00000 -0.02112 -0.02102 0.83889 A35 0.75630 -0.00198 0.00000 -0.00995 -0.00985 0.74646 A36 1.76594 -0.00289 0.00000 -0.00907 -0.00928 1.75665 A37 0.75533 -0.00212 0.00000 0.00100 0.00071 0.75604 A38 0.86216 -0.00195 0.00000 0.00244 0.00210 0.86426 A39 1.78171 0.00083 0.00000 0.04945 0.04915 1.83086 A40 1.39173 0.00200 0.00000 0.01738 0.01754 1.40928 A41 0.80995 0.00025 0.00000 0.00925 0.00918 0.81913 A42 1.11000 0.00209 0.00000 0.04064 0.04098 1.15098 A43 1.44790 0.00011 0.00000 0.01418 0.01435 1.46225 A44 2.17240 -0.00267 0.00000 -0.00407 -0.00418 2.16822 A45 2.17392 0.00063 0.00000 0.02340 0.02339 2.19731 A46 1.45615 -0.00322 0.00000 -0.01613 -0.01622 1.43993 A47 2.07561 -0.00327 0.00000 -0.00982 -0.01107 2.06454 A48 2.09919 0.00065 0.00000 0.00131 0.00039 2.09958 A49 2.10831 0.00260 0.00000 0.00770 0.00751 2.11582 A50 1.05815 -0.00395 0.00000 -0.00986 -0.00989 1.04827 A51 1.02512 -0.00523 0.00000 -0.01960 -0.01933 1.00579 A52 1.66132 -0.00041 0.00000 -0.01950 -0.01925 1.64207 A53 1.99383 -0.00321 0.00000 0.00003 -0.00042 1.99340 A54 1.72474 -0.00190 0.00000 -0.01046 -0.01037 1.71437 A55 1.99349 -0.00038 0.00000 -0.00460 -0.00474 1.98875 A56 1.94744 -0.00259 0.00000 -0.01646 -0.01626 1.93118 A57 1.58675 -0.00064 0.00000 -0.00447 -0.00448 1.58227 A58 2.09775 0.00058 0.00000 -0.00729 -0.00740 2.09035 A59 2.09667 -0.00033 0.00000 0.01026 0.01033 2.10700 A60 2.08858 -0.00029 0.00000 -0.00334 -0.00350 2.08508 A61 0.78207 -0.00139 0.00000 -0.01256 -0.01250 0.76957 A62 1.91455 0.00279 0.00000 0.01129 0.01119 1.92574 A63 1.51629 0.00144 0.00000 0.00263 0.00254 1.51883 A64 2.05538 0.00529 0.00000 0.01687 0.01687 2.07225 A65 1.24658 0.00122 0.00000 0.01474 0.01497 1.26155 A66 1.48056 0.00044 0.00000 -0.00120 -0.00127 1.47928 A67 2.11633 0.00608 0.00000 0.00735 0.00622 2.12255 A68 2.10478 0.00082 0.00000 0.01083 0.01074 2.11553 A69 2.05851 -0.00782 0.00000 -0.02186 -0.02159 2.03692 A70 1.56313 -0.00747 0.00000 -0.03288 -0.03270 1.53043 D1 -2.13779 -0.00106 0.00000 -0.02803 -0.02776 -2.16555 D2 1.02157 0.00205 0.00000 0.04748 0.04726 1.06883 D3 -0.52552 -0.00165 0.00000 -0.01188 -0.01247 -0.53799 D4 -0.90061 0.00151 0.00000 0.01077 0.00953 -0.89107 D5 3.13394 -0.00165 0.00000 -0.03777 -0.03845 3.09549 D6 -0.02094 -0.00312 0.00000 -0.06555 -0.06605 -0.08699 D7 -1.26851 -0.00573 0.00000 -0.07616 -0.07615 -1.34466 D8 0.01047 0.00159 0.00000 0.03942 0.03915 0.04961 D9 3.13877 0.00012 0.00000 0.01164 0.01154 -3.13288 D10 1.89120 -0.00249 0.00000 0.00103 0.00144 1.89264 D11 -1.86585 0.00215 0.00000 0.03048 0.03040 -1.83545 D12 1.26245 0.00067 0.00000 0.00271 0.00279 1.26524 D13 0.01488 -0.00194 0.00000 -0.00791 -0.00731 0.00757 D14 -1.08088 0.00319 0.00000 0.00082 0.00088 -1.08000 D15 -1.55245 0.00166 0.00000 -0.00227 -0.00199 -1.55444 D16 -3.08687 0.00275 0.00000 -0.00672 -0.00673 -3.09360 D17 -0.89007 0.00075 0.00000 -0.02277 -0.02276 -0.91283 D18 0.06358 0.00803 0.00000 0.05424 0.05405 0.11764 D19 3.11926 -0.00203 0.00000 0.01485 0.01470 3.13396 D20 -0.93165 -0.00121 0.00000 0.01016 0.01000 -0.92164 D21 -1.43469 0.00401 0.00000 0.03716 0.03686 -1.39782 D22 -1.46424 0.00231 0.00000 0.03528 0.03512 -1.42912 D23 -3.09125 0.00657 0.00000 0.02653 0.02642 -3.06483 D24 -0.03557 -0.00349 0.00000 -0.01286 -0.01293 -0.04851 D25 2.19671 -0.00266 0.00000 -0.01755 -0.01763 2.17908 D26 1.69367 0.00255 0.00000 0.00945 0.00923 1.70289 D27 1.66412 0.00085 0.00000 0.00756 0.00748 1.67160 D28 0.97298 0.00898 0.00000 0.04109 0.04113 1.01411 D29 -2.25453 -0.00109 0.00000 0.00171 0.00178 -2.25275 D30 -0.02225 -0.00026 0.00000 -0.00299 -0.00292 -0.02517 D31 -0.52529 0.00495 0.00000 0.02402 0.02394 -0.50135 D32 -0.55484 0.00325 0.00000 0.02213 0.02219 -0.53264 D33 1.29228 0.00797 0.00000 0.04635 0.04619 1.33847 D34 -1.93523 -0.00210 0.00000 0.00697 0.00683 -1.92840 D35 0.29705 -0.00127 0.00000 0.00227 0.00214 0.29919 D36 -0.20599 0.00394 0.00000 0.02928 0.02899 -0.17699 D37 -0.23554 0.00224 0.00000 0.02739 0.02725 -0.20829 D38 2.45105 0.00003 0.00000 -0.00603 -0.00615 2.44490 D39 1.41302 0.00204 0.00000 -0.00200 -0.00195 1.41107 D40 1.94610 0.00122 0.00000 0.00076 0.00130 1.94741 D41 -2.18812 0.00226 0.00000 0.00566 0.00580 -2.18233 D42 -1.59989 -0.00168 0.00000 -0.00600 -0.00642 -1.60631 D43 -2.63792 0.00032 0.00000 -0.00197 -0.00221 -2.64013 D44 -2.10485 -0.00049 0.00000 0.00079 0.00104 -2.10380 D45 0.04412 0.00055 0.00000 0.00569 0.00553 0.04965 D46 -2.54265 -0.00302 0.00000 -0.00769 -0.00770 -2.55034 D47 2.70251 -0.00102 0.00000 -0.00366 -0.00349 2.69901 D48 -3.04760 -0.00184 0.00000 -0.00089 -0.00024 -3.04784 D49 -0.89864 -0.00079 0.00000 0.00400 0.00425 -0.89439 D50 -1.08202 -0.00221 0.00000 0.01453 0.01492 -1.06711 D51 1.02193 0.00203 0.00000 0.02324 0.02220 1.04412 D52 -3.08963 0.00009 0.00000 -0.00109 -0.00157 -3.09120 D53 1.05664 0.00029 0.00000 0.01725 0.01684 1.07348 D54 1.52036 0.00048 0.00000 0.02234 0.02151 1.54187 D55 0.86353 0.00214 0.00000 0.01366 0.01335 0.87687 D56 0.04488 0.00059 0.00000 0.00556 0.00537 0.05025 D57 2.29444 -0.00025 0.00000 -0.01336 -0.01341 2.28103 D58 2.99200 0.00339 0.00000 0.02782 0.02748 3.01949 D59 2.17335 0.00184 0.00000 0.01971 0.01950 2.19286 D60 -1.86027 0.00100 0.00000 0.00079 0.00073 -1.85954 D61 2.40634 0.00295 0.00000 0.02207 0.02145 2.42779 D62 1.58769 0.00140 0.00000 0.01397 0.01347 1.60116 D63 -2.44593 0.00056 0.00000 -0.00496 -0.00530 -2.45123 D64 -2.88055 0.00417 0.00000 0.02974 0.02969 -2.85087 D65 2.58399 0.00261 0.00000 0.02164 0.02170 2.60569 D66 -1.44964 0.00178 0.00000 0.00272 0.00293 -1.44671 D67 -0.95305 0.00154 0.00000 -0.00235 -0.00285 -0.95590 D68 0.39720 -0.00118 0.00000 -0.00346 -0.00323 0.39397 D69 0.04265 -0.00181 0.00000 -0.00600 -0.00549 0.03716 D70 -1.78080 0.00052 0.00000 0.01538 0.01543 -1.76537 D71 1.34036 -0.00194 0.00000 -0.00589 -0.00599 1.33437 D72 0.37615 -0.00093 0.00000 -0.00603 -0.00601 0.37015 D73 0.02161 -0.00155 0.00000 -0.00856 -0.00827 0.01334 D74 -1.80184 0.00077 0.00000 0.01282 0.01265 -1.78919 D75 1.31932 -0.00169 0.00000 -0.00845 -0.00876 1.31055 D76 -0.02410 -0.00006 0.00000 -0.00203 -0.00181 -0.02590 D77 -0.37864 -0.00068 0.00000 -0.00456 -0.00406 -0.38271 D78 -2.20209 0.00164 0.00000 0.01682 0.01685 -2.18524 D79 0.91906 -0.00082 0.00000 -0.00445 -0.00456 0.91450 D80 -0.96895 -0.00281 0.00000 -0.05744 -0.05738 -1.02633 D81 -1.32350 -0.00343 0.00000 -0.05998 -0.05964 -1.38314 D82 3.13624 -0.00111 0.00000 -0.03860 -0.03873 3.09751 D83 -0.02579 -0.00357 0.00000 -0.05986 -0.06014 -0.08593 D84 2.18529 -0.00064 0.00000 0.01780 0.01792 2.20321 D85 1.83074 -0.00126 0.00000 0.01527 0.01566 1.84641 D86 0.00729 0.00106 0.00000 0.03665 0.03658 0.04387 D87 3.12845 -0.00140 0.00000 0.01538 0.01516 -3.13957 D88 -0.22900 0.00268 0.00000 0.02683 0.02670 -0.20230 D89 1.24001 0.01000 0.00000 0.05822 0.05829 1.29831 D90 -1.99398 -0.00217 0.00000 0.00944 0.00902 -1.98496 D91 -1.39987 0.00181 0.00000 0.01929 0.01942 -1.38045 D92 0.06915 0.00913 0.00000 0.05067 0.05101 0.12016 D93 3.11833 -0.00304 0.00000 0.00190 0.00174 3.12007 D94 1.72139 -0.00063 0.00000 -0.00192 -0.00197 1.71942 D95 -3.09278 0.00669 0.00000 0.02947 0.02962 -3.06316 D96 -0.04359 -0.00548 0.00000 -0.01931 -0.01966 -0.06324 D97 0.48933 -0.00038 0.00000 -0.00610 -0.00647 0.48286 D98 0.90397 -0.00567 0.00000 -0.02498 -0.02488 0.87910 D99 -1.04680 -0.01180 0.00000 -0.05160 -0.05196 -1.09876 D100 2.18483 -0.00036 0.00000 -0.00571 -0.00639 2.17844 Item Value Threshold Converged? Maximum Force 0.030831 0.000450 NO RMS Force 0.004479 0.000300 NO Maximum Displacement 0.077617 0.001800 NO RMS Displacement 0.017257 0.001200 NO Predicted change in Energy=-1.595881D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042417 2.264379 -0.161791 2 1 0 -0.541320 1.327125 -0.214998 3 1 0 -2.115044 2.264646 -0.190066 4 6 0 -0.334810 3.434107 -0.169526 5 1 0 -0.859832 4.370169 -0.158136 6 6 0 1.064025 3.428942 -0.143010 7 1 0 1.609175 2.515731 -0.223750 8 1 0 1.612079 4.349209 -0.156303 9 6 0 -0.680620 1.788451 1.962496 10 1 0 -1.262878 2.677731 2.017155 11 1 0 -1.191350 0.847180 1.952847 12 6 0 0.683308 1.853821 2.007111 13 1 0 1.260868 0.949416 1.992300 14 6 0 1.340208 3.090534 2.021756 15 1 0 0.802449 4.008936 2.107860 16 1 0 2.410022 3.151214 2.076455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064131 0.000000 3 H 1.073000 1.831986 0.000000 4 C 1.367125 2.117567 2.130092 0.000000 5 H 2.113694 3.060197 2.451490 1.073308 0.000000 6 C 2.407002 2.645742 3.385894 1.399096 2.141813 7 H 2.664199 2.457131 3.732826 2.150682 3.088567 8 H 3.375336 3.711276 4.270595 2.151270 2.472001 9 C 2.206807 2.230181 2.630182 2.715379 3.345813 10 H 2.228736 2.706896 2.401801 2.492988 2.785441 11 H 2.549966 2.313533 2.730293 3.454029 4.120389 12 C 2.801932 2.591311 3.581500 2.876042 3.660818 13 H 3.416776 2.874493 4.229579 3.659695 4.563255 14 C 3.335763 3.413624 4.184855 2.779468 3.351056 15 H 3.405631 3.793876 4.103020 2.609650 2.833444 16 H 4.208985 4.157942 5.138029 3.557887 4.143814 6 7 8 9 10 6 C 0.000000 7 H 1.066612 0.000000 8 H 1.071182 1.834720 0.000000 9 C 3.188754 3.248349 4.037729 0.000000 10 H 3.262684 3.646449 3.972799 1.064344 0.000000 11 H 4.018063 3.919768 4.957008 1.070948 1.833076 12 C 2.692392 2.504416 3.430734 1.366223 2.113426 13 H 3.278162 2.735971 4.037132 2.115242 3.058919 14 C 2.208395 2.333461 2.530240 2.404720 2.635619 15 H 2.339067 2.883900 2.428523 2.674168 2.458843 16 H 2.610529 2.517168 2.656522 3.379672 3.703768 11 12 13 14 15 11 H 0.000000 12 C 2.128524 0.000000 13 H 2.454665 1.073193 0.000000 14 C 3.383219 1.400425 2.142790 0.000000 15 H 3.741118 2.160756 3.095831 1.067737 0.000000 16 H 4.277117 2.160921 2.485066 1.072929 1.822352 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 1.404672 -0.868656 0.245590 2 1 0 0.976089 -1.067510 1.199082 3 1 0 1.950129 -1.657201 -0.236079 4 6 0 1.353440 0.386816 -0.293108 5 1 0 1.828442 0.577562 -1.236495 6 6 0 0.649608 1.414745 0.343644 7 1 0 0.228580 1.270386 1.312952 8 1 0 0.619552 2.397845 -0.080667 9 6 0 -0.669573 -1.424209 -0.263201 10 1 0 -0.214481 -1.315808 -1.219219 11 1 0 -0.643570 -2.387007 0.205065 12 6 0 -1.354337 -0.382734 0.296258 13 1 0 -1.844270 -0.513936 1.242036 14 6 0 -1.383277 0.871288 -0.326463 15 1 0 -0.969071 1.023031 -1.298815 16 1 0 -1.934603 1.689147 0.095818 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6378349 3.7560793 2.3863102 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 229.8391265122 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) = -231.587301070 A.U. after 14 cycles Convg = 0.5134D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004554264 0.000678481 0.016253172 2 1 -0.002072107 -0.002511747 -0.022383465 3 1 0.000273091 -0.002160498 -0.001211900 4 6 0.017843276 -0.004679835 -0.035125617 5 1 0.000441606 0.001338737 0.002347879 6 6 -0.010484163 0.002708918 0.036142515 7 1 0.001383939 0.001810724 -0.019679660 8 1 0.002367962 -0.000280912 -0.007916139 9 6 -0.001438917 0.000331334 -0.013991017 10 1 -0.004013092 -0.002186195 0.023112893 11 1 -0.002597058 0.000112915 0.005144174 12 6 0.000670762 0.016680141 0.035849829 13 1 0.001569032 -0.000110572 -0.002220429 14 6 -0.007739953 -0.010209250 -0.038087896 15 1 -0.000647056 -0.001415701 0.018785267 16 1 -0.000111585 -0.000106539 0.002980396 ------------------------------------------------------------------- Cartesian Forces: Max 0.038087896 RMS 0.013389777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009580424 RMS 0.002218004 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 --- -0.02275 -0.00753 0.00344 0.00521 0.00670 Eigenvalues --- 0.00736 0.00914 0.00968 0.01067 0.01117 Eigenvalues --- 0.01177 0.01253 0.01269 0.01332 0.01545 Eigenvalues --- 0.01616 0.01724 0.02050 0.02655 0.03358 Eigenvalues --- 0.03727 0.04914 0.05267 0.05346 0.06268 Eigenvalues --- 0.06898 0.07579 0.10218 0.13459 0.17421 Eigenvalues --- 0.25378 0.28085 0.29496 0.30236 0.31841 Eigenvalues --- 0.32599 0.33393 0.34293 0.38527 0.40158 Eigenvalues --- 0.40565 0.41364 Eigenvectors required to have negative eigenvalues: R18 R20 R4 R23 R9 1 0.35254 0.25417 -0.22117 0.21099 -0.19122 R6 D89 D92 D19 D28 1 -0.16493 -0.14389 -0.14238 0.14100 -0.13798 RFO step: Lambda0=1.115342702D-03 Lambda=-2.71707224D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.01403667 RMS(Int)= 0.00055113 Iteration 2 RMS(Cart)= 0.00029835 RMS(Int)= 0.00043394 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00043394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01092 -0.00163 0.00000 0.00171 0.00279 2.01370 R2 2.02768 0.00073 0.00000 0.00184 0.00214 2.02981 R3 2.58349 0.00059 0.00000 0.01376 0.01401 2.59750 R4 4.17026 -0.00028 0.00000 -0.07265 -0.07263 4.09763 R5 4.21170 0.00539 0.00000 0.06793 0.06789 4.27959 R6 4.81874 0.00210 0.00000 -0.02600 -0.02607 4.79267 R7 4.21443 0.00575 0.00000 0.06843 0.06837 4.28280 R8 4.89687 0.00452 0.00000 0.06986 0.06974 4.96661 R9 4.97032 -0.00077 0.00000 -0.07019 -0.07035 4.89998 R10 2.02826 0.00098 0.00000 0.00125 0.00125 2.02951 R11 2.64391 -0.00896 0.00000 -0.00952 -0.00981 2.63409 R12 5.13132 0.00135 0.00000 -0.00456 -0.00472 5.12660 R13 4.71106 0.00868 0.00000 0.12256 0.12224 4.83330 R14 4.93152 -0.00043 0.00000 0.04327 0.04332 4.97484 R15 2.01561 -0.00109 0.00000 0.00031 0.00055 2.01616 R16 2.02424 0.00039 0.00000 0.00140 0.00140 2.02564 R17 5.08788 -0.00222 0.00000 0.02644 0.02639 5.11427 R18 4.17326 -0.00363 0.00000 0.00165 0.00171 4.17497 R19 4.42020 0.00127 0.00000 0.05233 0.05258 4.47278 R20 4.93319 -0.00177 0.00000 0.00475 0.00465 4.93783 R21 4.73266 0.00527 0.00000 0.09255 0.09258 4.82524 R22 4.40960 0.00120 0.00000 0.05216 0.05234 4.46195 R23 4.78146 0.00155 0.00000 0.03222 0.03211 4.81357 R24 2.01132 -0.00179 0.00000 0.00085 0.00178 2.01310 R25 2.02380 0.00041 0.00000 0.00120 0.00111 2.02491 R26 2.58179 0.00072 0.00000 0.01399 0.01327 2.59506 R27 2.02804 0.00097 0.00000 0.00147 0.00147 2.02951 R28 2.64642 -0.00958 0.00000 -0.01223 -0.01233 2.63409 R29 2.01773 -0.00098 0.00000 0.00032 0.00048 2.01821 R30 2.02754 0.00099 0.00000 0.00122 0.00131 2.02885 A1 2.05967 -0.00199 0.00000 -0.01308 -0.01390 2.04578 A2 2.10550 0.00045 0.00000 0.00876 0.00613 2.11163 A3 1.83259 0.00244 0.00000 0.06733 0.06679 1.89939 A4 1.13676 0.00303 0.00000 0.06172 0.06199 1.19874 A5 2.11419 0.00121 0.00000 -0.00400 -0.00506 2.10913 A6 1.49756 -0.00035 0.00000 -0.00522 -0.00485 1.49271 A7 1.53439 -0.00092 0.00000 -0.00525 -0.00506 1.52933 A8 2.10650 0.00043 0.00000 0.02579 0.02558 2.13208 A9 0.77638 -0.00129 0.00000 -0.00176 -0.00231 0.77406 A10 1.57144 -0.00333 0.00000 -0.06478 -0.06457 1.50687 A11 2.08628 -0.00015 0.00000 -0.00386 -0.00427 2.08201 A12 2.11090 0.00073 0.00000 0.00336 0.00307 2.11397 A13 1.99225 -0.00191 0.00000 -0.02959 -0.02971 1.96254 A14 2.08529 -0.00064 0.00000 -0.00086 -0.00081 2.08448 A15 2.04646 -0.00133 0.00000 -0.02155 -0.02183 2.02462 A16 1.64406 -0.00084 0.00000 -0.02267 -0.02219 1.62187 A17 1.58260 -0.00058 0.00000 -0.00727 -0.00727 1.57533 A18 1.68123 0.00080 0.00000 0.01500 0.01505 1.69628 A19 1.93313 0.00034 0.00000 0.00554 0.00498 1.93811 A20 1.05158 -0.00137 0.00000 -0.00333 -0.00359 1.04799 A21 1.00464 -0.00132 0.00000 -0.01203 -0.01228 0.99236 A22 2.10916 0.00044 0.00000 -0.00470 -0.00522 2.10394 A23 2.10381 0.00011 0.00000 0.00940 0.00954 2.11335 A24 1.44639 0.00102 0.00000 -0.00960 -0.00970 1.43670 A25 1.71548 0.00031 0.00000 -0.00507 -0.00520 1.71029 A26 2.13177 0.00061 0.00000 -0.00498 -0.00509 2.12668 A27 2.06362 -0.00123 0.00000 -0.00962 -0.01012 2.05350 A28 1.92016 0.00229 0.00000 0.02233 0.02234 1.94250 A29 1.27630 0.00227 0.00000 0.02112 0.02134 1.29764 A30 2.19551 0.00059 0.00000 0.01069 0.01061 2.20611 A31 1.42643 0.00214 0.00000 0.01868 0.01875 1.44517 A32 1.40823 0.00179 0.00000 0.01597 0.01596 1.42419 A33 0.87730 -0.00167 0.00000 -0.01141 -0.01157 0.86573 A34 0.83889 -0.00124 0.00000 -0.00449 -0.00451 0.83438 A35 0.74646 -0.00055 0.00000 -0.00344 -0.00345 0.74301 A36 1.75665 -0.00142 0.00000 -0.00014 -0.00049 1.75616 A37 0.75604 -0.00082 0.00000 0.00391 0.00340 0.75944 A38 0.86426 -0.00058 0.00000 0.00274 0.00215 0.86640 A39 1.83086 0.00229 0.00000 0.06728 0.06684 1.89770 A40 1.40928 0.00144 0.00000 0.02038 0.02068 1.42995 A41 0.81913 0.00047 0.00000 0.00800 0.00784 0.82697 A42 1.15098 0.00256 0.00000 0.05762 0.05804 1.20902 A43 1.46225 0.00053 0.00000 0.01604 0.01636 1.47861 A44 2.16822 -0.00115 0.00000 0.00667 0.00652 2.17475 A45 2.19731 0.00117 0.00000 0.02480 0.02482 2.22214 A46 1.43993 -0.00174 0.00000 -0.00201 -0.00198 1.43795 A47 2.06454 -0.00174 0.00000 -0.00716 -0.00908 2.05546 A48 2.09958 0.00027 0.00000 0.00172 -0.00027 2.09931 A49 2.11582 0.00120 0.00000 -0.00235 -0.00310 2.11273 A50 1.04827 -0.00089 0.00000 -0.00201 -0.00233 1.04594 A51 1.00579 -0.00166 0.00000 -0.01002 -0.01017 0.99562 A52 1.64207 -0.00067 0.00000 -0.01994 -0.01965 1.62242 A53 1.99340 -0.00157 0.00000 -0.00723 -0.00779 1.98561 A54 1.71437 -0.00007 0.00000 -0.00335 -0.00332 1.71104 A55 1.98875 -0.00066 0.00000 -0.01122 -0.01125 1.97750 A56 1.93118 -0.00073 0.00000 -0.00938 -0.00943 1.92174 A57 1.58227 -0.00054 0.00000 -0.00860 -0.00850 1.57377 A58 2.09035 -0.00007 0.00000 -0.00391 -0.00411 2.08624 A59 2.10700 0.00047 0.00000 0.00716 0.00708 2.11408 A60 2.08508 -0.00048 0.00000 -0.00443 -0.00461 2.08047 A61 0.76957 -0.00069 0.00000 -0.00903 -0.00903 0.76054 A62 1.92574 0.00230 0.00000 0.02250 0.02259 1.94833 A63 1.51883 0.00071 0.00000 -0.00055 -0.00050 1.51833 A64 2.07225 0.00279 0.00000 0.01150 0.01154 2.08379 A65 1.26155 0.00205 0.00000 0.02709 0.02735 1.28889 A66 1.47928 0.00013 0.00000 0.00321 0.00316 1.48244 A67 2.12255 0.00141 0.00000 -0.00710 -0.00808 2.11447 A68 2.11553 0.00051 0.00000 0.00260 0.00247 2.11800 A69 2.03692 -0.00277 0.00000 -0.00156 -0.00159 2.03533 A70 1.53043 -0.00386 0.00000 -0.02909 -0.02918 1.50125 D1 -2.16555 -0.00155 0.00000 -0.03038 -0.03043 -2.19598 D2 1.06883 0.00242 0.00000 0.07051 0.07023 1.13906 D3 -0.53799 -0.00121 0.00000 -0.00351 -0.00444 -0.54243 D4 -0.89107 0.00065 0.00000 0.01429 0.01248 -0.87859 D5 3.09549 -0.00233 0.00000 -0.05684 -0.05748 3.03801 D6 -0.08699 -0.00413 0.00000 -0.09572 -0.09627 -0.18327 D7 -1.34466 -0.00454 0.00000 -0.08987 -0.09007 -1.43473 D8 0.04961 0.00193 0.00000 0.04768 0.04727 0.09688 D9 -3.13288 0.00013 0.00000 0.00881 0.00848 -3.12440 D10 1.89264 -0.00027 0.00000 0.01466 0.01468 1.90732 D11 -1.83545 0.00190 0.00000 0.03711 0.03746 -1.79799 D12 1.26524 0.00010 0.00000 -0.00177 -0.00133 1.26391 D13 0.00757 -0.00031 0.00000 0.00408 0.00487 0.01245 D14 -1.08000 0.00037 0.00000 -0.02163 -0.02148 -1.10147 D15 -1.55444 0.00020 0.00000 -0.01937 -0.01905 -1.57349 D16 -3.09360 0.00057 0.00000 -0.02092 -0.02074 -3.11433 D17 -0.91283 -0.00102 0.00000 -0.04094 -0.04046 -0.95329 D18 0.11764 0.00553 0.00000 0.06084 0.06070 0.17834 D19 3.13396 -0.00104 0.00000 0.01359 0.01351 -3.13572 D20 -0.92164 0.00035 0.00000 0.02297 0.02277 -0.89887 D21 -1.39782 0.00232 0.00000 0.03310 0.03300 -1.36483 D22 -1.42912 0.00191 0.00000 0.03882 0.03882 -1.39030 D23 -3.06483 0.00374 0.00000 0.02192 0.02178 -3.04305 D24 -0.04851 -0.00283 0.00000 -0.02533 -0.02542 -0.07392 D25 2.17908 -0.00144 0.00000 -0.01595 -0.01615 2.16292 D26 1.70289 0.00053 0.00000 -0.00582 -0.00593 1.69697 D27 1.67160 0.00012 0.00000 -0.00011 -0.00011 1.67149 D28 1.01411 0.00517 0.00000 0.03812 0.03829 1.05240 D29 -2.25275 -0.00140 0.00000 -0.00913 -0.00890 -2.26165 D30 -0.02517 -0.00001 0.00000 0.00025 0.00036 -0.02481 D31 -0.50135 0.00196 0.00000 0.01038 0.01059 -0.49076 D32 -0.53264 0.00155 0.00000 0.01610 0.01641 -0.51624 D33 1.33847 0.00494 0.00000 0.04761 0.04718 1.38565 D34 -1.92840 -0.00163 0.00000 0.00036 -0.00001 -1.92841 D35 0.29919 -0.00023 0.00000 0.00974 0.00925 0.30844 D36 -0.17699 0.00173 0.00000 0.01987 0.01948 -0.15752 D37 -0.20829 0.00132 0.00000 0.02559 0.02530 -0.18299 D38 2.44490 -0.00026 0.00000 -0.00282 -0.00305 2.44185 D39 1.41107 0.00079 0.00000 -0.00336 -0.00325 1.40782 D40 1.94741 0.00039 0.00000 -0.00226 -0.00158 1.94583 D41 -2.18233 0.00094 0.00000 0.00110 0.00108 -2.18124 D42 -1.60631 -0.00119 0.00000 -0.00448 -0.00489 -1.61120 D43 -2.64013 -0.00014 0.00000 -0.00501 -0.00509 -2.64523 D44 -2.10380 -0.00055 0.00000 -0.00391 -0.00342 -2.10722 D45 0.04965 0.00000 0.00000 -0.00055 -0.00076 0.04889 D46 -2.55034 -0.00101 0.00000 0.00108 0.00092 -2.54943 D47 2.69901 0.00004 0.00000 0.00055 0.00072 2.69973 D48 -3.04784 -0.00037 0.00000 0.00165 0.00239 -3.04545 D49 -0.89439 0.00018 0.00000 0.00501 0.00505 -0.88933 D50 -1.06711 -0.00004 0.00000 0.03507 0.03533 -1.03178 D51 1.04412 0.00159 0.00000 0.01727 0.01678 1.06090 D52 -3.09120 0.00052 0.00000 -0.00012 -0.00025 -3.09145 D53 1.07348 0.00127 0.00000 0.01980 0.01994 1.09342 D54 1.54187 0.00109 0.00000 0.02166 0.02103 1.56290 D55 0.87687 0.00044 0.00000 0.00532 0.00482 0.88170 D56 0.05025 0.00001 0.00000 -0.00093 -0.00113 0.04912 D57 2.28103 -0.00046 0.00000 -0.01385 -0.01408 2.26696 D58 3.01949 0.00155 0.00000 0.01320 0.01278 3.03227 D59 2.19286 0.00113 0.00000 0.00695 0.00683 2.19969 D60 -1.85954 0.00065 0.00000 -0.00597 -0.00612 -1.86566 D61 2.42779 0.00118 0.00000 0.01636 0.01608 2.44387 D62 1.60116 0.00076 0.00000 0.01011 0.01012 1.61128 D63 -2.45123 0.00028 0.00000 -0.00282 -0.00282 -2.45406 D64 -2.85087 0.00182 0.00000 0.01949 0.01931 -2.83155 D65 2.60569 0.00139 0.00000 0.01324 0.01336 2.61905 D66 -1.44671 0.00091 0.00000 0.00032 0.00041 -1.44630 D67 -0.95590 0.00109 0.00000 0.00327 0.00323 -0.95267 D68 0.39397 -0.00025 0.00000 0.00184 0.00211 0.39607 D69 0.03716 -0.00052 0.00000 0.00172 0.00214 0.03930 D70 -1.76537 0.00069 0.00000 0.02099 0.02123 -1.74415 D71 1.33437 -0.00149 0.00000 -0.01192 -0.01180 1.32257 D72 0.37015 -0.00019 0.00000 0.00176 0.00183 0.37198 D73 0.01334 -0.00046 0.00000 0.00164 0.00187 0.01521 D74 -1.78919 0.00075 0.00000 0.02091 0.02095 -1.76824 D75 1.31055 -0.00142 0.00000 -0.01200 -0.01208 1.29847 D76 -0.02590 0.00008 0.00000 0.00057 0.00068 -0.02522 D77 -0.38271 -0.00019 0.00000 0.00045 0.00071 -0.38200 D78 -2.18524 0.00102 0.00000 0.01972 0.01980 -2.16544 D79 0.91450 -0.00116 0.00000 -0.01318 -0.01323 0.90127 D80 -1.02633 -0.00313 0.00000 -0.07726 -0.07727 -1.10360 D81 -1.38314 -0.00340 0.00000 -0.07738 -0.07724 -1.46037 D82 3.09751 -0.00219 0.00000 -0.05811 -0.05815 3.03936 D83 -0.08593 -0.00436 0.00000 -0.09101 -0.09118 -0.17711 D84 2.20321 0.00070 0.00000 0.02849 0.02841 2.23162 D85 1.84641 0.00043 0.00000 0.02836 0.02844 1.87485 D86 0.04387 0.00164 0.00000 0.04764 0.04753 0.09140 D87 -3.13957 -0.00053 0.00000 0.01473 0.01450 -3.12507 D88 -0.20230 0.00133 0.00000 0.02245 0.02226 -0.18004 D89 1.29831 0.00628 0.00000 0.06014 0.05985 1.35816 D90 -1.98496 -0.00125 0.00000 0.00782 0.00760 -1.97736 D91 -1.38045 0.00106 0.00000 0.01999 0.02021 -1.36024 D92 0.12016 0.00601 0.00000 0.05769 0.05780 0.17795 D93 3.12007 -0.00152 0.00000 0.00536 0.00555 3.12562 D94 1.71942 -0.00109 0.00000 -0.01280 -0.01270 1.70672 D95 -3.06316 0.00385 0.00000 0.02489 0.02489 -3.03827 D96 -0.06324 -0.00368 0.00000 -0.02743 -0.02737 -0.09061 D97 0.48286 0.00001 0.00000 0.00138 0.00135 0.48421 D98 0.87910 -0.00179 0.00000 -0.00869 -0.00836 0.87074 D99 -1.09876 -0.00605 0.00000 -0.03724 -0.03694 -1.13570 D100 2.17844 0.00093 0.00000 0.01249 0.01260 2.19103 Item Value Threshold Converged? Maximum Force 0.009580 0.000450 NO RMS Force 0.002218 0.000300 NO Maximum Displacement 0.097380 0.001800 NO RMS Displacement 0.014018 0.001200 NO Predicted change in Energy=-1.030205D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027295 2.252453 -0.140966 2 1 0 -0.534652 1.314584 -0.255950 3 1 0 -2.100747 2.251394 -0.179104 4 6 0 -0.321946 3.431620 -0.178430 5 1 0 -0.855019 4.363685 -0.156061 6 6 0 1.071644 3.438734 -0.149780 7 1 0 1.620941 2.530939 -0.261424 8 1 0 1.621023 4.358862 -0.173636 9 6 0 -0.697013 1.795532 1.952829 10 1 0 -1.282994 2.677596 2.068686 11 1 0 -1.205982 0.852689 1.966375 12 6 0 0.673311 1.861652 2.013206 13 1 0 1.248604 0.955064 1.989713 14 6 0 1.336168 3.087854 2.015378 15 1 0 0.801287 4.004805 2.132467 16 1 0 2.406534 3.144129 2.077098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065607 0.000000 3 H 1.074130 1.826519 0.000000 4 C 1.374538 2.129107 2.134729 0.000000 5 H 2.118303 3.067512 2.452375 1.073970 0.000000 6 C 2.410992 2.665235 3.387433 1.393903 2.137195 7 H 2.665561 2.475102 3.733079 2.143110 3.082277 8 H 3.384023 3.731132 4.277035 2.152889 2.476109 9 C 2.168372 2.266358 2.592955 2.712881 3.326829 10 H 2.264660 2.796739 2.429594 2.557674 2.824103 11 H 2.536169 2.367015 2.712943 3.468803 4.117646 12 C 2.772227 2.628218 3.557179 2.873779 3.647148 13 H 3.376793 2.890028 4.195521 3.647027 4.544037 14 C 3.306610 3.435606 4.162667 2.771337 3.338291 15 H 3.403372 3.837520 4.103609 2.632572 2.847719 16 H 4.184026 4.176233 5.118887 3.551712 4.136671 6 7 8 9 10 6 C 0.000000 7 H 1.066903 0.000000 8 H 1.071925 1.830030 0.000000 9 C 3.201441 3.288867 4.057808 0.000000 10 H 3.323438 3.726091 4.035837 1.065285 0.000000 11 H 4.043924 3.971285 4.986468 1.071535 1.829394 12 C 2.706357 2.553408 3.452028 1.373246 2.120371 13 H 3.282890 2.773019 4.050262 2.119711 3.063061 14 C 2.209298 2.361160 2.547231 2.409944 2.651634 15 H 2.366893 2.928280 2.472941 2.675454 2.471796 16 H 2.612989 2.542016 2.675521 3.386171 3.718916 11 12 13 14 15 11 H 0.000000 12 C 2.133528 0.000000 13 H 2.456831 1.073972 0.000000 14 C 3.385394 1.393900 2.134741 0.000000 15 H 3.740662 2.150280 3.085675 1.067991 0.000000 16 H 4.279396 2.157056 2.477991 1.073620 1.822264 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 1.331301 -0.940518 0.245012 2 1 0 0.957634 -1.105526 1.229219 3 1 0 1.839013 -1.758553 -0.231226 4 6 0 1.370016 0.323053 -0.294658 5 1 0 1.839183 0.472615 -1.249082 6 6 0 0.730273 1.392839 0.329242 7 1 0 0.336798 1.288896 1.315476 8 1 0 0.756338 2.376934 -0.094903 9 6 0 -0.728342 -1.396021 -0.257212 10 1 0 -0.329185 -1.336723 -1.243107 11 1 0 -0.769637 -2.360662 0.207490 12 6 0 -1.368935 -0.314977 0.296674 13 1 0 -1.848946 -0.416429 1.252034 14 6 0 -1.332554 0.936194 -0.316683 15 1 0 -0.947640 1.055634 -1.305713 16 1 0 -1.844116 1.780392 0.105564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6060261 3.7870664 2.3904734 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 229.7746951903 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) = -231.596562370 A.U. after 12 cycles Convg = 0.9128D-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 0.004250109 -0.002229027 0.018881476 2 1 -0.001363260 -0.000941752 -0.019375310 3 1 0.000888029 -0.001547419 -0.001069941 4 6 0.018135208 -0.003034994 -0.030373120 5 1 0.000479759 0.000809874 0.002364047 6 6 -0.012803543 0.001221108 0.028090971 7 1 0.001400330 0.001530545 -0.016020233 8 1 0.001018665 -0.000132040 -0.006125476 9 6 -0.003050152 0.003238614 -0.017652284 10 1 -0.002960750 -0.001894798 0.019823828 11 1 -0.001891060 0.000152787 0.004253533 12 6 0.003999538 0.015199601 0.031243530 13 1 0.000853244 -0.000057190 -0.002340034 14 6 -0.008443723 -0.011028538 -0.028973113 15 1 0.000079605 -0.000914540 0.015171504 16 1 -0.000592001 -0.000372231 0.002100620 ------------------------------------------------------------------- Cartesian Forces: Max 0.031243530 RMS 0.011671967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010586140 RMS 0.002008548 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 --- -0.02475 0.00334 0.00407 0.00521 0.00672 Eigenvalues --- 0.00789 0.00967 0.01055 0.01098 0.01126 Eigenvalues --- 0.01203 0.01250 0.01292 0.01341 0.01568 Eigenvalues --- 0.01683 0.01753 0.02054 0.02674 0.03349 Eigenvalues --- 0.03725 0.04907 0.05240 0.05326 0.06256 Eigenvalues --- 0.06881 0.07541 0.10169 0.13455 0.17924 Eigenvalues --- 0.25286 0.27984 0.29415 0.30162 0.31785 Eigenvalues --- 0.32549 0.33335 0.34230 0.38470 0.40147 Eigenvalues --- 0.40565 0.41331 Eigenvectors required to have negative eigenvalues: R18 R4 R20 R9 R23 1 0.33577 -0.24424 0.24209 -0.21106 0.20982 R6 D19 R11 R28 D80 1 -0.17486 0.14004 -0.13216 -0.12591 -0.12230 RFO step: Lambda0=1.321258413D-04 Lambda=-1.83808084D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.01390320 RMS(Int)= 0.00062417 Iteration 2 RMS(Cart)= 0.00035764 RMS(Int)= 0.00048728 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00048728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01370 -0.00159 0.00000 0.00106 0.00192 2.01562 R2 2.02981 0.00042 0.00000 0.00124 0.00147 2.03128 R3 2.59750 0.00078 0.00000 0.00886 0.00896 2.60646 R4 4.09763 -0.00129 0.00000 -0.05097 -0.05094 4.04669 R5 4.27959 0.00417 0.00000 0.07037 0.07028 4.34987 R6 4.79267 0.00092 0.00000 -0.01080 -0.01093 4.78174 R7 4.28280 0.00437 0.00000 0.06778 0.06789 4.35068 R8 4.96661 0.00365 0.00000 0.06237 0.06234 5.02895 R9 4.89998 -0.00146 0.00000 -0.04063 -0.04079 4.85919 R10 2.02951 0.00051 0.00000 0.00109 0.00109 2.03060 R11 2.63409 -0.01059 0.00000 -0.02201 -0.02273 2.61136 R12 5.12660 0.00053 0.00000 -0.00656 -0.00663 5.11997 R13 4.83330 0.00699 0.00000 0.10804 0.10789 4.94120 R14 4.97484 -0.00087 0.00000 0.03495 0.03510 5.00994 R15 2.01616 -0.00050 0.00000 0.00207 0.00271 2.01886 R16 2.02564 -0.00007 0.00000 0.00042 0.00047 2.02611 R17 5.11427 -0.00252 0.00000 -0.01960 -0.01990 5.09438 R18 4.17497 -0.00228 0.00000 -0.08101 -0.08096 4.09401 R19 4.47278 0.00135 0.00000 0.02816 0.02841 4.50119 R20 4.93783 -0.00112 0.00000 -0.06030 -0.06061 4.87722 R21 4.82524 0.00370 0.00000 0.08704 0.08707 4.91232 R22 4.46195 0.00134 0.00000 0.02863 0.02870 4.49064 R23 4.81357 0.00167 0.00000 -0.01647 -0.01670 4.79687 R24 2.01310 -0.00143 0.00000 0.00104 0.00181 2.01491 R25 2.02491 0.00060 0.00000 0.00251 0.00251 2.02741 R26 2.59506 0.00121 0.00000 0.00906 0.00844 2.60349 R27 2.02951 0.00056 0.00000 0.00106 0.00106 2.03058 R28 2.63409 -0.01004 0.00000 -0.01711 -0.01701 2.61708 R29 2.01821 -0.00068 0.00000 0.00239 0.00301 2.02122 R30 2.02885 0.00022 0.00000 0.00124 0.00152 2.03037 A1 2.04578 -0.00115 0.00000 -0.01154 -0.01227 2.03350 A2 2.11163 -0.00020 0.00000 -0.00090 -0.00285 2.10878 A3 1.89939 0.00246 0.00000 0.05511 0.05492 1.95431 A4 1.19874 0.00294 0.00000 0.05411 0.05454 1.25329 A5 2.10913 0.00066 0.00000 -0.00271 -0.00346 2.10567 A6 1.49271 -0.00016 0.00000 0.00238 0.00265 1.49536 A7 1.52933 -0.00055 0.00000 0.00166 0.00179 1.53112 A8 2.13208 0.00055 0.00000 0.01604 0.01592 2.14800 A9 0.77406 -0.00087 0.00000 -0.00478 -0.00515 0.76891 A10 1.50687 -0.00279 0.00000 -0.05440 -0.05439 1.45248 A11 2.08201 -0.00016 0.00000 -0.00325 -0.00357 2.07845 A12 2.11397 0.00050 0.00000 0.00161 0.00124 2.11521 A13 1.96254 -0.00200 0.00000 -0.02242 -0.02282 1.93972 A14 2.08448 -0.00046 0.00000 -0.00138 -0.00155 2.08293 A15 2.02462 -0.00125 0.00000 -0.01977 -0.01994 2.00468 A16 1.62187 -0.00083 0.00000 -0.01927 -0.01890 1.60297 A17 1.57533 -0.00057 0.00000 -0.01306 -0.01284 1.56249 A18 1.69628 0.00078 0.00000 0.00201 0.00200 1.69828 A19 1.93811 0.00033 0.00000 -0.00789 -0.00834 1.92977 A20 1.04799 -0.00137 0.00000 -0.00536 -0.00581 1.04217 A21 0.99236 -0.00146 0.00000 -0.01443 -0.01480 0.97756 A22 2.10394 0.00089 0.00000 -0.00763 -0.00967 2.09427 A23 2.11335 -0.00044 0.00000 -0.00204 -0.00294 2.11041 A24 1.43670 0.00146 0.00000 0.00388 0.00391 1.44060 A25 1.71029 0.00043 0.00000 0.00792 0.00771 1.71799 A26 2.12668 0.00052 0.00000 0.01314 0.01310 2.13978 A27 2.05350 -0.00121 0.00000 -0.00612 -0.00821 2.04529 A28 1.94250 0.00164 0.00000 0.05316 0.05301 1.99551 A29 1.29764 0.00162 0.00000 0.04641 0.04681 1.34445 A30 2.20611 0.00005 0.00000 0.02967 0.02962 2.23573 A31 1.44517 0.00150 0.00000 0.03119 0.03146 1.47663 A32 1.42419 0.00165 0.00000 0.02712 0.02730 1.45149 A33 0.86573 -0.00157 0.00000 -0.00446 -0.00502 0.86070 A34 0.83438 -0.00160 0.00000 0.00280 0.00268 0.83706 A35 0.74301 -0.00070 0.00000 0.00427 0.00398 0.74699 A36 1.75616 -0.00106 0.00000 -0.00350 -0.00372 1.75243 A37 0.75944 -0.00057 0.00000 -0.00081 -0.00112 0.75832 A38 0.86640 -0.00053 0.00000 -0.00108 -0.00154 0.86486 A39 1.89770 0.00227 0.00000 0.05662 0.05641 1.95412 A40 1.42995 0.00133 0.00000 0.01961 0.01985 1.44981 A41 0.82697 0.00045 0.00000 0.00509 0.00498 0.83195 A42 1.20902 0.00250 0.00000 0.05231 0.05272 1.26174 A43 1.47861 0.00058 0.00000 0.01570 0.01591 1.49452 A44 2.17475 -0.00081 0.00000 0.00020 0.00007 2.17482 A45 2.22214 0.00110 0.00000 0.02141 0.02138 2.24352 A46 1.43795 -0.00137 0.00000 -0.00535 -0.00543 1.43252 A47 2.05546 -0.00137 0.00000 -0.01048 -0.01198 2.04348 A48 2.09931 0.00000 0.00000 -0.00195 -0.00344 2.09587 A49 2.11273 0.00078 0.00000 -0.00204 -0.00234 2.11039 A50 1.04594 -0.00127 0.00000 -0.00208 -0.00242 1.04352 A51 0.99562 -0.00181 0.00000 -0.01526 -0.01556 0.98006 A52 1.62242 -0.00051 0.00000 -0.01794 -0.01774 1.60468 A53 1.98561 -0.00147 0.00000 -0.02493 -0.02552 1.96008 A54 1.71104 -0.00088 0.00000 -0.00027 -0.00022 1.71082 A55 1.97750 -0.00042 0.00000 -0.01393 -0.01407 1.96344 A56 1.92174 -0.00122 0.00000 -0.00952 -0.00984 1.91190 A57 1.57377 -0.00043 0.00000 -0.01419 -0.01382 1.55995 A58 2.08624 0.00021 0.00000 -0.00103 -0.00116 2.08508 A59 2.11408 -0.00020 0.00000 0.00023 -0.00026 2.11382 A60 2.08047 -0.00014 0.00000 -0.00230 -0.00270 2.07776 A61 0.76054 -0.00068 0.00000 -0.00112 -0.00154 0.75900 A62 1.94833 0.00173 0.00000 0.05292 0.05288 2.00121 A63 1.51833 0.00045 0.00000 0.00602 0.00614 1.52446 A64 2.08379 0.00218 0.00000 0.02822 0.02827 2.11206 A65 1.28889 0.00133 0.00000 0.05018 0.05064 1.33954 A66 1.48244 0.00031 0.00000 0.00651 0.00652 1.48896 A67 2.11447 0.00173 0.00000 -0.00741 -0.01001 2.10446 A68 2.11800 0.00005 0.00000 -0.00319 -0.00415 2.11385 A69 2.03533 -0.00270 0.00000 -0.00614 -0.00718 2.02815 A70 1.50125 -0.00343 0.00000 -0.05245 -0.05266 1.44859 D1 -2.19598 -0.00157 0.00000 -0.03229 -0.03234 -2.22832 D2 1.13906 0.00231 0.00000 0.05508 0.05450 1.19356 D3 -0.54243 -0.00086 0.00000 -0.00391 -0.00441 -0.54685 D4 -0.87859 0.00022 0.00000 0.01018 0.00890 -0.86970 D5 3.03801 -0.00221 0.00000 -0.04706 -0.04725 2.99076 D6 -0.18327 -0.00386 0.00000 -0.09135 -0.09154 -0.27481 D7 -1.43473 -0.00438 0.00000 -0.08077 -0.08055 -1.51529 D8 0.09688 0.00202 0.00000 0.04445 0.04414 0.14102 D9 -3.12440 0.00036 0.00000 0.00016 -0.00015 -3.12455 D10 1.90732 -0.00016 0.00000 0.01074 0.01084 1.91816 D11 -1.79799 0.00178 0.00000 0.03089 0.03107 -1.76692 D12 1.26391 0.00012 0.00000 -0.01340 -0.01322 1.25069 D13 0.01245 -0.00039 0.00000 -0.00282 -0.00224 0.01021 D14 -1.10147 0.00036 0.00000 -0.01778 -0.01797 -1.11944 D15 -1.57349 -0.00004 0.00000 -0.01926 -0.01882 -1.59231 D16 -3.11433 0.00027 0.00000 -0.01290 -0.01296 -3.12730 D17 -0.95329 -0.00071 0.00000 -0.03458 -0.03396 -0.98725 D18 0.17834 0.00477 0.00000 0.09450 0.09430 0.27264 D19 -3.13572 -0.00056 0.00000 -0.01502 -0.01493 3.13254 D20 -0.89887 0.00034 0.00000 0.02270 0.02256 -0.87631 D21 -1.36483 0.00219 0.00000 0.02848 0.02846 -1.33637 D22 -1.39030 0.00178 0.00000 0.03041 0.03056 -1.35974 D23 -3.04305 0.00312 0.00000 0.05006 0.04981 -2.99324 D24 -0.07392 -0.00221 0.00000 -0.05946 -0.05942 -0.13335 D25 2.16292 -0.00131 0.00000 -0.02173 -0.02193 2.14099 D26 1.69697 0.00054 0.00000 -0.01595 -0.01604 1.68093 D27 1.67149 0.00013 0.00000 -0.01403 -0.01393 1.65756 D28 1.05240 0.00435 0.00000 0.07447 0.07444 1.12684 D29 -2.26165 -0.00097 0.00000 -0.03506 -0.03480 -2.29645 D30 -0.02481 -0.00008 0.00000 0.00267 0.00269 -0.02212 D31 -0.49076 0.00178 0.00000 0.00845 0.00859 -0.48217 D32 -0.51624 0.00136 0.00000 0.01038 0.01069 -0.50555 D33 1.38565 0.00421 0.00000 0.08102 0.08045 1.46610 D34 -1.92841 -0.00112 0.00000 -0.02850 -0.02879 -1.95719 D35 0.30844 -0.00022 0.00000 0.00923 0.00871 0.31714 D36 -0.15752 0.00163 0.00000 0.01501 0.01460 -0.14292 D37 -0.18299 0.00122 0.00000 0.01693 0.01671 -0.16629 D38 2.44185 -0.00008 0.00000 0.00049 0.00030 2.44215 D39 1.40782 0.00063 0.00000 0.00328 0.00325 1.41108 D40 1.94583 0.00053 0.00000 0.00502 0.00551 1.95134 D41 -2.18124 0.00080 0.00000 0.00533 0.00540 -2.17584 D42 -1.61120 -0.00076 0.00000 -0.01041 -0.01066 -1.62186 D43 -2.64523 -0.00004 0.00000 -0.00762 -0.00771 -2.65293 D44 -2.10722 -0.00014 0.00000 -0.00588 -0.00545 -2.11267 D45 0.04889 0.00013 0.00000 -0.00557 -0.00556 0.04333 D46 -2.54943 -0.00085 0.00000 -0.00594 -0.00588 -2.55531 D47 2.69973 -0.00013 0.00000 -0.00314 -0.00293 2.69681 D48 -3.04545 -0.00023 0.00000 -0.00141 -0.00067 -3.04611 D49 -0.88933 0.00003 0.00000 -0.00110 -0.00078 -0.89011 D50 -1.03178 0.00036 0.00000 0.02615 0.02633 -1.00545 D51 1.06090 0.00113 0.00000 0.03350 0.03293 1.09383 D52 -3.09145 0.00014 0.00000 0.01755 0.01740 -3.07405 D53 1.09342 0.00080 0.00000 0.03084 0.03086 1.12428 D54 1.56290 0.00071 0.00000 0.03155 0.03103 1.59393 D55 0.88170 0.00067 0.00000 0.00078 0.00051 0.88221 D56 0.04912 0.00013 0.00000 -0.00554 -0.00554 0.04357 D57 2.26696 -0.00040 0.00000 -0.01395 -0.01399 2.25296 D58 3.03227 0.00128 0.00000 0.01078 0.01008 3.04235 D59 2.19969 0.00074 0.00000 0.00446 0.00403 2.20372 D60 -1.86566 0.00021 0.00000 -0.00395 -0.00442 -1.87008 D61 2.44387 0.00114 0.00000 0.00971 0.00966 2.45353 D62 1.61128 0.00060 0.00000 0.00339 0.00361 1.61489 D63 -2.45406 0.00007 0.00000 -0.00503 -0.00484 -2.45890 D64 -2.83155 0.00167 0.00000 0.01693 0.01679 -2.81477 D65 2.61905 0.00113 0.00000 0.01061 0.01074 2.62979 D66 -1.44630 0.00061 0.00000 0.00219 0.00229 -1.44401 D67 -0.95267 0.00071 0.00000 0.02736 0.02759 -0.92507 D68 0.39607 -0.00012 0.00000 0.00350 0.00355 0.39963 D69 0.03930 -0.00027 0.00000 -0.00266 -0.00212 0.03719 D70 -1.74415 0.00097 0.00000 0.02189 0.02207 -1.72207 D71 1.32257 -0.00107 0.00000 -0.02673 -0.02667 1.29590 D72 0.37198 -0.00018 0.00000 0.00322 0.00303 0.37501 D73 0.01521 -0.00033 0.00000 -0.00294 -0.00264 0.01257 D74 -1.76824 0.00092 0.00000 0.02161 0.02155 -1.74669 D75 1.29847 -0.00112 0.00000 -0.02701 -0.02719 1.27128 D76 -0.02522 0.00003 0.00000 0.00299 0.00298 -0.02224 D77 -0.38200 -0.00012 0.00000 -0.00317 -0.00269 -0.38469 D78 -2.16544 0.00112 0.00000 0.02138 0.02150 -2.14394 D79 0.90127 -0.00091 0.00000 -0.02724 -0.02724 0.87403 D80 -1.10360 -0.00306 0.00000 -0.06478 -0.06486 -1.16846 D81 -1.46037 -0.00321 0.00000 -0.07094 -0.07053 -1.53090 D82 3.03936 -0.00196 0.00000 -0.04639 -0.04634 2.99302 D83 -0.17711 -0.00400 0.00000 -0.09501 -0.09508 -0.27219 D84 2.23162 0.00070 0.00000 0.02468 0.02448 2.25610 D85 1.87485 0.00055 0.00000 0.01852 0.01881 1.89366 D86 0.09140 0.00179 0.00000 0.04307 0.04300 0.13440 D87 -3.12507 -0.00025 0.00000 -0.00555 -0.00574 -3.13081 D88 -0.18004 0.00112 0.00000 0.01659 0.01602 -0.16401 D89 1.35816 0.00505 0.00000 0.09379 0.09321 1.45136 D90 -1.97736 -0.00099 0.00000 -0.01136 -0.01161 -1.98898 D91 -1.36024 0.00129 0.00000 0.02168 0.02164 -1.33860 D92 0.17795 0.00522 0.00000 0.09887 0.09883 0.27678 D93 3.12562 -0.00082 0.00000 -0.00628 -0.00599 3.11963 D94 1.70672 -0.00073 0.00000 -0.02673 -0.02684 1.67988 D95 -3.03827 0.00321 0.00000 0.05046 0.05035 -2.98792 D96 -0.09061 -0.00283 0.00000 -0.05469 -0.05447 -0.14508 D97 0.48421 -0.00010 0.00000 -0.00465 -0.00429 0.47992 D98 0.87074 -0.00216 0.00000 -0.01068 -0.00979 0.86095 D99 -1.13570 -0.00536 0.00000 -0.07065 -0.06988 -1.20558 D100 2.19103 0.00014 0.00000 0.02941 0.02965 2.22069 Item Value Threshold Converged? Maximum Force 0.010586 0.000450 NO RMS Force 0.002009 0.000300 NO Maximum Displacement 0.092171 0.001800 NO RMS Displacement 0.013970 0.001200 NO Predicted change in Energy=-9.412429D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010773 2.244032 -0.125247 2 1 0 -0.525733 1.308957 -0.292737 3 1 0 -2.084333 2.244100 -0.179031 4 6 0 -0.303911 3.427048 -0.182050 5 1 0 -0.839783 4.357854 -0.148895 6 6 0 1.077079 3.438632 -0.134010 7 1 0 1.624883 2.536986 -0.302194 8 1 0 1.622428 4.360241 -0.186806 9 6 0 -0.709095 1.802983 1.948428 10 1 0 -1.296800 2.676426 2.117461 11 1 0 -1.216920 0.858517 1.982052 12 6 0 0.665090 1.870725 2.019921 13 1 0 1.241506 0.964547 1.985126 14 6 0 1.324088 3.088407 1.989633 15 1 0 0.791674 3.999670 2.163239 16 1 0 2.394465 3.142466 2.065513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066622 0.000000 3 H 1.074906 1.821169 0.000000 4 C 1.379278 2.132550 2.137587 0.000000 5 H 2.120858 3.068402 2.453114 1.074549 0.000000 6 C 2.405467 2.670153 3.379861 1.381874 2.125923 7 H 2.657784 2.476548 3.722799 2.127649 3.068165 8 H 3.378739 3.733115 4.268277 2.140480 2.462504 9 C 2.141417 2.302283 2.571371 2.709373 3.308052 10 H 2.301850 2.876381 2.465966 2.614768 2.858747 11 H 2.530388 2.419774 2.709710 3.480557 4.114429 12 C 2.747658 2.661208 3.540357 2.865272 3.626874 13 H 3.341185 2.903517 4.169177 3.626139 4.516674 14 C 3.261482 3.434748 4.127142 2.735191 3.296534 15 H 3.401213 3.873928 4.103617 2.651148 2.852351 16 H 4.147561 4.177398 5.089663 3.523317 4.103794 6 7 8 9 10 6 C 0.000000 7 H 1.068335 0.000000 8 H 1.072173 1.826904 0.000000 9 C 3.194106 3.324382 4.066300 0.000000 10 H 3.359372 3.796104 4.082495 1.066242 0.000000 11 H 4.049339 4.013837 5.002790 1.072862 1.824694 12 C 2.695827 2.599485 3.461766 1.377710 2.123130 13 H 3.261729 2.802031 4.048843 2.123479 3.064480 14 C 2.166456 2.376345 2.538396 2.405794 2.656149 15 H 2.381926 2.985304 2.518506 2.669061 2.472812 16 H 2.580914 2.562206 2.674314 3.382308 3.720932 11 12 13 14 15 11 H 0.000000 12 C 2.137279 0.000000 13 H 2.460713 1.074535 0.000000 14 C 3.380708 1.384899 2.125470 0.000000 15 H 3.732844 2.137515 3.073443 1.069582 0.000000 16 H 4.273815 2.147124 2.465585 1.074424 1.820244 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 1.248003 -1.018254 0.245272 2 1 0 0.922215 -1.151345 1.252164 3 1 0 1.712051 -1.866187 -0.224934 4 6 0 1.380821 0.244467 -0.293526 5 1 0 1.841976 0.355109 -1.257762 6 6 0 0.805821 1.345268 0.312434 7 1 0 0.466364 1.281846 1.323417 8 1 0 0.918794 2.326036 -0.105762 9 6 0 -0.807364 -1.352714 -0.253995 10 1 0 -0.461675 -1.337700 -1.262532 11 1 0 -0.925154 -2.313953 0.207715 12 6 0 -1.383129 -0.228166 0.295524 13 1 0 -1.851160 -0.291852 1.260675 14 6 0 -1.244292 1.012545 -0.303896 15 1 0 -0.912622 1.093023 -1.317564 16 1 0 -1.709947 1.886136 0.113706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6108378 3.8473557 2.4146581 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 230.4366262109 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) = -231.605780231 A.U. after 13 cycles Convg = 0.1804D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003656259 -0.001587105 0.017096083 2 1 -0.000816011 -0.000488081 -0.015541583 3 1 0.001143164 -0.000984568 -0.000559871 4 6 0.004802267 -0.003133992 -0.025498641 5 1 0.000194224 0.000352135 0.002351111 6 6 -0.002778305 -0.000429684 0.020872848 7 1 0.001737861 0.002037818 -0.011905538 8 1 0.001139706 -0.000069322 -0.003885786 9 6 -0.002091568 0.003182471 -0.016566771 10 1 -0.002315150 -0.001408679 0.015749895 11 1 -0.000999106 0.000484397 0.003147838 12 6 0.000522608 0.006861996 0.025641502 13 1 0.000102451 -0.000162797 -0.002359375 14 6 -0.004539214 -0.003510536 -0.020759908 15 1 0.001085578 -0.000929703 0.011148630 16 1 -0.000844766 -0.000214350 0.001069569 ------------------------------------------------------------------- Cartesian Forces: Max 0.025641502 RMS 0.008790318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004956802 RMS 0.001284471 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 --- -0.02477 0.00338 0.00464 0.00562 0.00677 Eigenvalues --- 0.00811 0.00966 0.01053 0.01069 0.01124 Eigenvalues --- 0.01180 0.01256 0.01275 0.01336 0.01557 Eigenvalues --- 0.01659 0.01732 0.02057 0.02672 0.03349 Eigenvalues --- 0.03716 0.04883 0.05186 0.05294 0.06222 Eigenvalues --- 0.06848 0.07470 0.10091 0.13480 0.18100 Eigenvalues --- 0.25126 0.27773 0.29295 0.30001 0.31711 Eigenvalues --- 0.32429 0.33238 0.34102 0.38377 0.40124 Eigenvalues --- 0.40562 0.41280 Eigenvectors required to have negative eigenvalues: R18 R4 R20 R23 R9 1 0.33855 -0.24468 0.24444 0.21101 -0.21072 R6 D19 R11 R28 D24 1 -0.17519 0.13851 -0.13365 -0.12655 0.12111 RFO step: Lambda0=9.055134031D-06 Lambda=-1.32755447D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.01318768 RMS(Int)= 0.00057876 Iteration 2 RMS(Cart)= 0.00033784 RMS(Int)= 0.00044761 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00044761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01562 -0.00039 0.00000 0.00332 0.00419 2.01982 R2 2.03128 0.00004 0.00000 0.00084 0.00112 2.03240 R3 2.60646 -0.00049 0.00000 0.00212 0.00206 2.60851 R4 4.04669 -0.00131 0.00000 -0.05545 -0.05548 3.99121 R5 4.34987 0.00309 0.00000 0.07109 0.07092 4.42079 R6 4.78174 0.00030 0.00000 -0.02145 -0.02154 4.76020 R7 4.35068 0.00318 0.00000 0.07056 0.07065 4.42133 R8 5.02895 0.00299 0.00000 0.07114 0.07131 5.10026 R9 4.85919 -0.00150 0.00000 -0.05333 -0.05359 4.80560 R10 2.03060 0.00028 0.00000 0.00034 0.00034 2.03095 R11 2.61136 -0.00242 0.00000 0.01188 0.01140 2.62276 R12 5.11997 0.00006 0.00000 -0.00650 -0.00665 5.11333 R13 4.94120 0.00496 0.00000 0.11000 0.11009 5.05128 R14 5.00994 0.00103 0.00000 0.04951 0.04968 5.05963 R15 2.01886 -0.00055 0.00000 0.00216 0.00272 2.02158 R16 2.02611 0.00036 0.00000 0.00208 0.00210 2.02822 R17 5.09438 -0.00084 0.00000 -0.00463 -0.00478 5.08960 R18 4.09401 -0.00192 0.00000 -0.06988 -0.06989 4.02412 R19 4.50119 0.00108 0.00000 0.02088 0.02091 4.52210 R20 4.87722 -0.00141 0.00000 -0.05645 -0.05659 4.82063 R21 4.91232 0.00362 0.00000 0.09602 0.09601 5.00832 R22 4.49064 0.00104 0.00000 0.02558 0.02547 4.51611 R23 4.79687 0.00067 0.00000 -0.02161 -0.02172 4.77515 R24 2.01491 -0.00047 0.00000 0.00359 0.00440 2.01930 R25 2.02741 0.00016 0.00000 0.00144 0.00140 2.02881 R26 2.60349 0.00043 0.00000 0.00319 0.00234 2.60583 R27 2.03058 0.00027 0.00000 0.00049 0.00049 2.03107 R28 2.61708 -0.00394 0.00000 -0.00162 -0.00146 2.61562 R29 2.02122 -0.00054 0.00000 0.00158 0.00209 2.02331 R30 2.03037 0.00011 0.00000 0.00057 0.00074 2.03111 A1 2.03350 -0.00090 0.00000 -0.01074 -0.01139 2.02211 A2 2.10878 -0.00006 0.00000 -0.00692 -0.00923 2.09955 A3 1.95431 0.00198 0.00000 0.05875 0.05864 2.01295 A4 1.25329 0.00221 0.00000 0.05905 0.05950 1.31279 A5 2.10567 0.00013 0.00000 -0.00518 -0.00596 2.09971 A6 1.49536 -0.00012 0.00000 -0.00053 -0.00034 1.49502 A7 1.53112 -0.00029 0.00000 -0.00324 -0.00318 1.52795 A8 2.14800 0.00069 0.00000 0.02097 0.02101 2.16902 A9 0.76891 -0.00054 0.00000 -0.00405 -0.00447 0.76444 A10 1.45248 -0.00218 0.00000 -0.05496 -0.05513 1.39736 A11 2.07845 -0.00006 0.00000 0.00021 -0.00015 2.07830 A12 2.11521 0.00003 0.00000 -0.00347 -0.00414 2.11107 A13 1.93972 -0.00128 0.00000 -0.02243 -0.02281 1.91691 A14 2.08293 -0.00014 0.00000 -0.00252 -0.00277 2.08017 A15 2.00468 -0.00083 0.00000 -0.02044 -0.02060 1.98408 A16 1.60297 -0.00062 0.00000 -0.01901 -0.01862 1.58435 A17 1.56249 -0.00027 0.00000 -0.01391 -0.01375 1.54874 A18 1.69828 0.00011 0.00000 -0.00324 -0.00334 1.69494 A19 1.92977 -0.00026 0.00000 -0.01522 -0.01565 1.91412 A20 1.04217 -0.00072 0.00000 -0.00312 -0.00349 1.03868 A21 0.97756 -0.00081 0.00000 -0.01216 -0.01240 0.96516 A22 2.09427 0.00038 0.00000 -0.00352 -0.00500 2.08926 A23 2.11041 -0.00008 0.00000 -0.00332 -0.00375 2.10666 A24 1.44060 0.00043 0.00000 0.00171 0.00172 1.44233 A25 1.71799 0.00009 0.00000 0.00683 0.00666 1.72465 A26 2.13978 0.00023 0.00000 0.01205 0.01199 2.15177 A27 2.04529 -0.00113 0.00000 -0.01449 -0.01595 2.02934 A28 1.99551 0.00138 0.00000 0.04611 0.04596 2.04146 A29 1.34445 0.00127 0.00000 0.03672 0.03696 1.38141 A30 2.23573 0.00040 0.00000 0.02237 0.02226 2.25799 A31 1.47663 0.00109 0.00000 0.01961 0.01977 1.49641 A32 1.45149 0.00099 0.00000 0.02134 0.02143 1.47292 A33 0.86070 -0.00081 0.00000 -0.00243 -0.00280 0.85791 A34 0.83706 -0.00058 0.00000 0.00310 0.00298 0.84004 A35 0.74699 -0.00031 0.00000 0.00276 0.00254 0.74952 A36 1.75243 -0.00035 0.00000 0.00310 0.00289 1.75533 A37 0.75832 -0.00030 0.00000 0.00038 -0.00001 0.75831 A38 0.86486 -0.00040 0.00000 -0.00413 -0.00469 0.86017 A39 1.95412 0.00196 0.00000 0.05896 0.05873 2.01284 A40 1.44981 0.00091 0.00000 0.01844 0.01871 1.46852 A41 0.83195 0.00005 0.00000 0.00404 0.00389 0.83584 A42 1.26174 0.00200 0.00000 0.05571 0.05607 1.31781 A43 1.49452 0.00055 0.00000 0.01199 0.01221 1.50672 A44 2.17482 -0.00019 0.00000 0.00843 0.00839 2.18321 A45 2.24352 0.00065 0.00000 0.01614 0.01607 2.25959 A46 1.43252 -0.00031 0.00000 0.00368 0.00376 1.43628 A47 2.04348 -0.00100 0.00000 -0.01206 -0.01349 2.02998 A48 2.09587 0.00006 0.00000 -0.00502 -0.00689 2.08898 A49 2.11039 0.00015 0.00000 -0.00559 -0.00613 2.10426 A50 1.04352 -0.00056 0.00000 -0.00449 -0.00487 1.03865 A51 0.98006 -0.00075 0.00000 -0.01209 -0.01236 0.96770 A52 1.60468 -0.00045 0.00000 -0.01892 -0.01872 1.58597 A53 1.96008 -0.00112 0.00000 -0.02825 -0.02878 1.93131 A54 1.71082 -0.00022 0.00000 -0.00190 -0.00191 1.70891 A55 1.96344 -0.00055 0.00000 -0.01691 -0.01700 1.94644 A56 1.91190 -0.00046 0.00000 -0.00847 -0.00874 1.90316 A57 1.55995 -0.00040 0.00000 -0.01522 -0.01494 1.54501 A58 2.08508 0.00002 0.00000 -0.00188 -0.00216 2.08292 A59 2.11382 -0.00006 0.00000 -0.00123 -0.00172 2.11210 A60 2.07776 -0.00014 0.00000 -0.00272 -0.00326 2.07450 A61 0.75900 -0.00046 0.00000 -0.00221 -0.00253 0.75647 A62 2.00121 0.00141 0.00000 0.04351 0.04339 2.04460 A63 1.52446 0.00007 0.00000 -0.00097 -0.00082 1.52365 A64 2.11206 0.00146 0.00000 0.02826 0.02831 2.14037 A65 1.33954 0.00135 0.00000 0.03852 0.03879 1.37833 A66 1.48896 0.00004 0.00000 0.00513 0.00515 1.49411 A67 2.10446 0.00033 0.00000 -0.00592 -0.00784 2.09662 A68 2.11385 -0.00006 0.00000 -0.00660 -0.00724 2.10661 A69 2.02815 -0.00124 0.00000 -0.00944 -0.01021 2.01793 A70 1.44859 -0.00194 0.00000 -0.04383 -0.04395 1.40464 D1 -2.22832 -0.00101 0.00000 -0.02496 -0.02518 -2.25350 D2 1.19356 0.00223 0.00000 0.06460 0.06377 1.25733 D3 -0.54685 -0.00049 0.00000 0.00156 0.00094 -0.54591 D4 -0.86970 0.00032 0.00000 0.01022 0.00892 -0.86078 D5 2.99076 -0.00194 0.00000 -0.04928 -0.04912 2.94165 D6 -0.27481 -0.00360 0.00000 -0.10347 -0.10335 -0.37816 D7 -1.51529 -0.00314 0.00000 -0.08117 -0.08085 -1.59614 D8 0.14102 0.00161 0.00000 0.04489 0.04469 0.18572 D9 -3.12455 -0.00005 0.00000 -0.00931 -0.00954 -3.13408 D10 1.91816 0.00041 0.00000 0.01300 0.01296 1.93112 D11 -1.76692 0.00133 0.00000 0.03634 0.03675 -1.73017 D12 1.25069 -0.00033 0.00000 -0.01786 -0.01748 1.23321 D13 0.01021 0.00013 0.00000 0.00445 0.00502 0.01523 D14 -1.11944 -0.00049 0.00000 -0.02738 -0.02745 -1.14689 D15 -1.59231 -0.00047 0.00000 -0.02666 -0.02633 -1.61864 D16 -3.12730 -0.00025 0.00000 -0.02033 -0.02037 3.13552 D17 -0.98725 -0.00098 0.00000 -0.04156 -0.04088 -1.02813 D18 0.27264 0.00350 0.00000 0.09089 0.09082 0.36346 D19 3.13254 -0.00010 0.00000 0.00014 0.00022 3.13276 D20 -0.87631 0.00064 0.00000 0.02731 0.02713 -0.84918 D21 -1.33637 0.00149 0.00000 0.03221 0.03218 -1.30419 D22 -1.35974 0.00141 0.00000 0.03669 0.03685 -1.32289 D23 -2.99324 0.00185 0.00000 0.03675 0.03671 -2.95653 D24 -0.13335 -0.00176 0.00000 -0.05400 -0.05388 -0.18723 D25 2.14099 -0.00101 0.00000 -0.02683 -0.02697 2.11402 D26 1.68093 -0.00016 0.00000 -0.02193 -0.02193 1.65900 D27 1.65756 -0.00025 0.00000 -0.01746 -0.01726 1.64030 D28 1.12684 0.00289 0.00000 0.06642 0.06654 1.19338 D29 -2.29645 -0.00072 0.00000 -0.02433 -0.02405 -2.32051 D30 -0.02212 0.00003 0.00000 0.00284 0.00285 -0.01926 D31 -0.48217 0.00088 0.00000 0.00774 0.00790 -0.47427 D32 -0.50555 0.00079 0.00000 0.01222 0.01257 -0.49298 D33 1.46610 0.00288 0.00000 0.07245 0.07190 1.53799 D34 -1.95719 -0.00073 0.00000 -0.01830 -0.01870 -1.97589 D35 0.31714 0.00002 0.00000 0.00887 0.00821 0.32536 D36 -0.14292 0.00087 0.00000 0.01377 0.01326 -0.12966 D37 -0.16629 0.00078 0.00000 0.01824 0.01793 -0.14836 D38 2.44215 0.00007 0.00000 0.00691 0.00661 2.44876 D39 1.41108 0.00030 0.00000 0.00591 0.00583 1.41691 D40 1.95134 0.00031 0.00000 0.00847 0.00893 1.96027 D41 -2.17584 0.00046 0.00000 0.01005 0.01001 -2.16583 D42 -1.62186 -0.00045 0.00000 -0.00881 -0.00908 -1.63094 D43 -2.65293 -0.00022 0.00000 -0.00981 -0.00986 -2.66279 D44 -2.11267 -0.00022 0.00000 -0.00725 -0.00677 -2.11943 D45 0.04333 -0.00006 0.00000 -0.00567 -0.00568 0.03766 D46 -2.55531 -0.00014 0.00000 0.00159 0.00148 -2.55383 D47 2.69681 0.00009 0.00000 0.00058 0.00070 2.69751 D48 -3.04611 0.00010 0.00000 0.00315 0.00379 -3.04232 D49 -0.89011 0.00025 0.00000 0.00472 0.00488 -0.88523 D50 -1.00545 0.00066 0.00000 0.03180 0.03192 -0.97353 D51 1.09383 0.00057 0.00000 0.01627 0.01593 1.10976 D52 -3.07405 0.00009 0.00000 0.00525 0.00522 -3.06883 D53 1.12428 0.00067 0.00000 0.01946 0.01959 1.14386 D54 1.59393 0.00062 0.00000 0.01833 0.01787 1.61179 D55 0.88221 0.00006 0.00000 -0.00215 -0.00249 0.87971 D56 0.04357 -0.00006 0.00000 -0.00570 -0.00570 0.03787 D57 2.25296 -0.00044 0.00000 -0.01727 -0.01739 2.23558 D58 3.04235 0.00047 0.00000 0.00313 0.00252 3.04487 D59 2.20372 0.00035 0.00000 -0.00043 -0.00069 2.20302 D60 -1.87008 -0.00003 0.00000 -0.01200 -0.01238 -1.88246 D61 2.45353 0.00047 0.00000 0.01166 0.01155 2.46508 D62 1.61489 0.00035 0.00000 0.00810 0.00834 1.62323 D63 -2.45890 -0.00003 0.00000 -0.00347 -0.00334 -2.46225 D64 -2.81477 0.00073 0.00000 0.01545 0.01525 -2.79951 D65 2.62979 0.00060 0.00000 0.01190 0.01204 2.64183 D66 -1.44401 0.00022 0.00000 0.00033 0.00036 -1.44365 D67 -0.92507 0.00039 0.00000 0.01769 0.01791 -0.90716 D68 0.39963 -0.00015 0.00000 0.00268 0.00276 0.40239 D69 0.03719 -0.00008 0.00000 0.00112 0.00155 0.03874 D70 -1.72207 0.00070 0.00000 0.02633 0.02654 -1.69554 D71 1.29590 -0.00103 0.00000 -0.02885 -0.02869 1.26721 D72 0.37501 -0.00012 0.00000 0.00313 0.00304 0.37806 D73 0.01257 -0.00005 0.00000 0.00158 0.00184 0.01441 D74 -1.74669 0.00072 0.00000 0.02679 0.02682 -1.71987 D75 1.27128 -0.00101 0.00000 -0.02839 -0.02841 1.24288 D76 -0.02224 0.00005 0.00000 0.00279 0.00281 -0.01944 D77 -0.38469 0.00012 0.00000 0.00123 0.00160 -0.38309 D78 -2.14394 0.00090 0.00000 0.02644 0.02659 -2.11736 D79 0.87403 -0.00083 0.00000 -0.02874 -0.02864 0.84538 D80 -1.16846 -0.00274 0.00000 -0.07276 -0.07273 -1.24119 D81 -1.53090 -0.00267 0.00000 -0.07431 -0.07393 -1.60484 D82 2.99302 -0.00189 0.00000 -0.04910 -0.04895 2.94408 D83 -0.27219 -0.00362 0.00000 -0.10428 -0.10418 -0.37637 D84 2.25610 0.00067 0.00000 0.02295 0.02272 2.27883 D85 1.89366 0.00074 0.00000 0.02140 0.02152 1.91518 D86 0.13440 0.00152 0.00000 0.04661 0.04650 0.18090 D87 -3.13081 -0.00021 0.00000 -0.00857 -0.00872 -3.13954 D88 -0.16401 0.00049 0.00000 0.01622 0.01565 -0.14836 D89 1.45136 0.00338 0.00000 0.08084 0.08029 1.53166 D90 -1.98898 -0.00067 0.00000 -0.00789 -0.00816 -1.99714 D91 -1.33860 0.00076 0.00000 0.02570 0.02569 -1.31290 D92 0.27678 0.00365 0.00000 0.09033 0.09033 0.36711 D93 3.11963 -0.00039 0.00000 0.00160 0.00188 3.12151 D94 1.67988 -0.00095 0.00000 -0.02919 -0.02920 1.65068 D95 -2.98792 0.00194 0.00000 0.03543 0.03544 -2.95248 D96 -0.14508 -0.00211 0.00000 -0.05330 -0.05301 -0.19809 D97 0.47992 0.00047 0.00000 0.01033 0.01085 0.49077 D98 0.86095 -0.00053 0.00000 -0.00151 -0.00092 0.86003 D99 -1.20558 -0.00298 0.00000 -0.05503 -0.05455 -1.26013 D100 2.22069 0.00069 0.00000 0.02908 0.02913 2.24982 Item Value Threshold Converged? Maximum Force 0.004957 0.000450 NO RMS Force 0.001284 0.000300 NO Maximum Displacement 0.095270 0.001800 NO RMS Displacement 0.013219 0.001200 NO Predicted change in Energy=-6.855588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998435 2.234821 -0.108887 2 1 0 -0.517155 1.307483 -0.334356 3 1 0 -2.072135 2.233358 -0.171086 4 6 0 -0.297586 3.421176 -0.191244 5 1 0 -0.835897 4.350184 -0.144207 6 6 0 1.088464 3.437845 -0.121483 7 1 0 1.640833 2.547297 -0.336499 8 1 0 1.629743 4.361801 -0.194062 9 6 0 -0.721071 1.810617 1.941457 10 1 0 -1.308323 2.674162 2.167875 11 1 0 -1.226387 0.864752 1.992604 12 6 0 0.653435 1.877009 2.029888 13 1 0 1.228689 0.970379 1.982077 14 6 0 1.314266 3.091595 1.967485 15 1 0 0.790999 3.999920 2.185460 16 1 0 2.384424 3.139191 2.055379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068842 0.000000 3 H 1.075501 1.817104 0.000000 4 C 1.380366 2.129881 2.135496 0.000000 5 H 2.121892 3.065254 2.451522 1.074731 0.000000 6 C 2.408853 2.676149 3.382696 1.387905 2.129799 7 H 2.667430 2.488786 3.729886 2.131251 3.069457 8 H 3.382102 3.736002 4.270210 2.144616 2.466171 9 C 2.112058 2.339669 2.543014 2.705855 3.288249 10 H 2.339379 2.958871 2.499691 2.673025 2.894471 11 H 2.518991 2.472603 2.696280 3.488147 4.106906 12 C 2.725998 2.698943 3.521364 2.867459 3.614055 13 H 3.306210 2.920184 4.138438 3.613758 4.495185 14 C 3.223967 3.440295 4.096067 2.714185 3.265959 15 H 3.403186 3.912794 4.107503 2.677440 2.863010 16 H 4.116511 4.181524 5.063456 3.509986 4.083521 6 7 8 9 10 6 C 0.000000 7 H 1.069776 0.000000 8 H 1.073287 1.820120 0.000000 9 C 3.190299 3.363090 4.073733 0.000000 10 H 3.401317 3.871112 4.130266 1.068569 0.000000 11 H 4.055701 4.059142 5.016805 1.073602 1.819724 12 C 2.693299 2.650289 3.474668 1.378947 2.122024 13 H 3.245461 2.834137 4.049465 2.123491 3.061671 14 C 2.129474 2.389822 2.526901 2.405032 2.663152 15 H 2.392990 3.031932 2.548837 2.671879 2.482961 16 H 2.550967 2.573781 2.669138 3.379672 3.723612 11 12 13 14 15 11 H 0.000000 12 C 2.135365 0.000000 13 H 2.457370 1.074794 0.000000 14 C 3.378517 1.384128 2.122992 0.000000 15 H 3.733138 2.133044 3.067744 1.070689 0.000000 16 H 4.267900 2.142446 2.458626 1.074816 1.815703 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 1.158296 -1.093832 0.245452 2 1 0 0.887862 -1.193992 1.274654 3 1 0 1.568312 -1.972708 -0.219486 4 6 0 1.395387 0.154473 -0.293929 5 1 0 1.842710 0.225970 -1.268524 6 6 0 0.880326 1.298309 0.299897 7 1 0 0.589421 1.276235 1.329124 8 1 0 1.073931 2.267583 -0.118397 9 6 0 -0.884516 -1.302119 -0.248840 10 1 0 -0.601145 -1.324974 -1.278896 11 1 0 -1.078446 -2.251942 0.212515 12 6 0 -1.395608 -0.141810 0.293343 13 1 0 -1.847004 -0.170301 1.268336 14 6 0 -1.153431 1.087384 -0.295084 15 1 0 -0.868834 1.143070 -1.325753 16 1 0 -1.569527 1.986631 0.121387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6003871 3.8922687 2.4293250 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 230.6880705502 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) = -231.612397048 A.U. after 13 cycles Convg = 0.3316D-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 0.002422140 -0.002030822 0.012389158 2 1 -0.001001202 0.000018149 -0.010489028 3 1 0.001145621 -0.000707472 -0.000234983 4 6 0.007696214 -0.001920227 -0.019199468 5 1 0.000324771 0.000226596 0.002102009 6 6 -0.005961997 -0.000923317 0.016109835 7 1 0.001034939 0.001597274 -0.008453079 8 1 0.000285399 0.000002352 -0.002345148 9 6 -0.002453705 0.003202550 -0.012303688 10 1 -0.001618301 -0.001526891 0.010594187 11 1 -0.000672820 0.000378549 0.001912666 12 6 0.001103160 0.003779686 0.019137909 13 1 -0.000115219 -0.000194999 -0.002080688 14 6 -0.002609936 -0.000959569 -0.015530365 15 1 0.001086809 -0.000722670 0.007910333 16 1 -0.000665874 -0.000219188 0.000480350 ------------------------------------------------------------------- Cartesian Forces: Max 0.019199468 RMS 0.006580013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004636489 RMS 0.000977227 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 --- -0.02466 0.00336 0.00521 0.00621 0.00671 Eigenvalues --- 0.00831 0.00964 0.01041 0.01066 0.01138 Eigenvalues --- 0.01183 0.01254 0.01289 0.01343 0.01558 Eigenvalues --- 0.01678 0.01738 0.02053 0.02663 0.03324 Eigenvalues --- 0.03705 0.04849 0.05108 0.05243 0.06182 Eigenvalues --- 0.06797 0.07380 0.09983 0.13564 0.18104 Eigenvalues --- 0.24925 0.27503 0.29122 0.29785 0.31610 Eigenvalues --- 0.32288 0.33119 0.33960 0.38252 0.40087 Eigenvalues --- 0.40558 0.41205 Eigenvectors required to have negative eigenvalues: R18 R4 R20 R9 R23 1 0.33718 -0.24843 0.24264 -0.21409 0.21018 R6 D19 R11 R28 D80 1 -0.17669 0.13788 -0.13074 -0.12627 -0.12142 RFO step: Lambda0=2.098715407D-05 Lambda=-8.49021970D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.01272691 RMS(Int)= 0.00059130 Iteration 2 RMS(Cart)= 0.00035253 RMS(Int)= 0.00045460 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00045460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01982 -0.00058 0.00000 0.00374 0.00451 2.02433 R2 2.03240 -0.00014 0.00000 -0.00012 0.00009 2.03249 R3 2.60851 0.00025 0.00000 0.00623 0.00622 2.61474 R4 3.99121 -0.00111 0.00000 -0.05955 -0.05956 3.93165 R5 4.42079 0.00198 0.00000 0.05646 0.05621 4.47699 R6 4.76020 -0.00005 0.00000 -0.03118 -0.03123 4.72897 R7 4.42133 0.00206 0.00000 0.05678 0.05680 4.47813 R8 5.10026 0.00204 0.00000 0.06909 0.06927 5.16953 R9 4.80560 -0.00134 0.00000 -0.05539 -0.05553 4.75007 R10 2.03095 0.00013 0.00000 0.00062 0.00062 2.03157 R11 2.62276 -0.00464 0.00000 -0.02135 -0.02209 2.60067 R12 5.11333 0.00021 0.00000 -0.01066 -0.01076 5.10256 R13 5.05128 0.00368 0.00000 0.10097 0.10096 5.15225 R14 5.05963 0.00055 0.00000 0.05963 0.05963 5.11926 R15 2.02158 -0.00011 0.00000 0.00279 0.00326 2.02484 R16 2.02822 0.00043 0.00000 0.00205 0.00204 2.03026 R17 5.08960 -0.00076 0.00000 -0.01213 -0.01219 5.07741 R18 4.02412 -0.00148 0.00000 -0.07979 -0.07990 3.94422 R19 4.52210 0.00057 0.00000 0.02216 0.02238 4.54448 R20 4.82063 -0.00086 0.00000 -0.06782 -0.06806 4.75257 R21 5.00832 0.00222 0.00000 0.08886 0.08912 5.09744 R22 4.51611 0.00071 0.00000 0.01664 0.01640 4.53251 R23 4.77515 -0.00002 0.00000 -0.04216 -0.04223 4.73292 R24 2.01930 -0.00049 0.00000 0.00329 0.00404 2.02334 R25 2.02881 0.00019 0.00000 0.00194 0.00191 2.03073 R26 2.60583 0.00085 0.00000 0.00555 0.00485 2.61069 R27 2.03107 0.00020 0.00000 0.00037 0.00037 2.03143 R28 2.61562 -0.00188 0.00000 0.00903 0.00913 2.62476 R29 2.02331 -0.00046 0.00000 0.00297 0.00362 2.02693 R30 2.03111 -0.00016 0.00000 0.00073 0.00092 2.03203 A1 2.02211 -0.00053 0.00000 -0.01298 -0.01361 2.00850 A2 2.09955 -0.00037 0.00000 -0.00927 -0.01127 2.08829 A3 2.01295 0.00145 0.00000 0.05388 0.05381 2.06676 A4 1.31279 0.00165 0.00000 0.05259 0.05300 1.36578 A5 2.09971 0.00009 0.00000 -0.00621 -0.00690 2.09281 A6 1.49502 -0.00007 0.00000 -0.00094 -0.00077 1.49425 A7 1.52795 -0.00019 0.00000 -0.00115 -0.00109 1.52686 A8 2.16902 0.00051 0.00000 0.02079 0.02081 2.18983 A9 0.76444 -0.00038 0.00000 -0.00343 -0.00382 0.76062 A10 1.39736 -0.00146 0.00000 -0.05153 -0.05166 1.34570 A11 2.07830 -0.00015 0.00000 -0.00534 -0.00583 2.07247 A12 2.11107 0.00026 0.00000 -0.00063 -0.00139 2.10969 A13 1.91691 -0.00076 0.00000 -0.02292 -0.02329 1.89362 A14 2.08017 -0.00030 0.00000 -0.00353 -0.00395 2.07622 A15 1.98408 -0.00069 0.00000 -0.02511 -0.02528 1.95880 A16 1.58435 -0.00046 0.00000 -0.02274 -0.02245 1.56189 A17 1.54874 -0.00045 0.00000 -0.01693 -0.01675 1.53200 A18 1.69494 0.00033 0.00000 -0.00391 -0.00408 1.69087 A19 1.91412 -0.00002 0.00000 -0.01586 -0.01628 1.89783 A20 1.03868 -0.00028 0.00000 -0.00371 -0.00411 1.03457 A21 0.96516 -0.00040 0.00000 -0.01106 -0.01128 0.95388 A22 2.08926 0.00023 0.00000 -0.00680 -0.00859 2.08068 A23 2.10666 -0.00032 0.00000 -0.00740 -0.00807 2.09859 A24 1.44233 0.00073 0.00000 0.00940 0.00956 1.45189 A25 1.72465 0.00062 0.00000 0.01769 0.01763 1.74228 A26 2.15177 0.00064 0.00000 0.02428 0.02436 2.17613 A27 2.02934 -0.00078 0.00000 -0.01561 -0.01700 2.01234 A28 2.04146 0.00096 0.00000 0.04593 0.04569 2.08715 A29 1.38141 0.00086 0.00000 0.03566 0.03577 1.41718 A30 2.25799 0.00024 0.00000 0.01892 0.01880 2.27679 A31 1.49641 0.00043 0.00000 0.01337 0.01367 1.51007 A32 1.47292 0.00060 0.00000 0.01614 0.01623 1.48916 A33 0.85791 -0.00034 0.00000 -0.00094 -0.00143 0.85648 A34 0.84004 -0.00034 0.00000 0.00652 0.00644 0.84648 A35 0.74952 -0.00029 0.00000 0.00398 0.00370 0.75323 A36 1.75533 -0.00036 0.00000 0.00561 0.00546 1.76079 A37 0.75831 -0.00026 0.00000 -0.00014 -0.00048 0.75783 A38 0.86017 -0.00031 0.00000 -0.00263 -0.00311 0.85706 A39 2.01284 0.00136 0.00000 0.05390 0.05365 2.06649 A40 1.46852 0.00064 0.00000 0.01314 0.01340 1.48193 A41 0.83584 0.00013 0.00000 0.00495 0.00482 0.84065 A42 1.31781 0.00146 0.00000 0.04980 0.05004 1.36785 A43 1.50672 0.00037 0.00000 0.01013 0.01029 1.51701 A44 2.18321 -0.00026 0.00000 0.01090 0.01089 2.19410 A45 2.25959 0.00049 0.00000 0.01374 0.01366 2.27325 A46 1.43628 -0.00043 0.00000 0.00491 0.00499 1.44127 A47 2.02998 -0.00074 0.00000 -0.01595 -0.01719 2.01279 A48 2.08898 -0.00008 0.00000 -0.00413 -0.00580 2.08318 A49 2.10426 0.00013 0.00000 -0.00800 -0.00838 2.09588 A50 1.03865 -0.00065 0.00000 -0.00508 -0.00551 1.03315 A51 0.96770 -0.00081 0.00000 -0.01280 -0.01309 0.95461 A52 1.58597 -0.00036 0.00000 -0.02166 -0.02146 1.56451 A53 1.93131 -0.00101 0.00000 -0.02965 -0.03022 1.90109 A54 1.70891 -0.00062 0.00000 -0.01003 -0.01016 1.69875 A55 1.94644 -0.00023 0.00000 -0.01486 -0.01499 1.93145 A56 1.90316 -0.00073 0.00000 -0.01620 -0.01655 1.88661 A57 1.54501 -0.00017 0.00000 -0.01307 -0.01281 1.53220 A58 2.08292 0.00007 0.00000 -0.00281 -0.00319 2.07974 A59 2.11210 -0.00034 0.00000 -0.00601 -0.00689 2.10521 A60 2.07450 0.00003 0.00000 -0.00101 -0.00155 2.07295 A61 0.75647 -0.00018 0.00000 0.00015 -0.00021 0.75626 A62 2.04460 0.00104 0.00000 0.04963 0.04974 2.09434 A63 1.52365 0.00016 0.00000 -0.00345 -0.00341 1.52024 A64 2.14037 0.00088 0.00000 0.02836 0.02844 2.16881 A65 1.37833 0.00082 0.00000 0.04264 0.04313 1.42146 A66 1.49411 0.00030 0.00000 0.00417 0.00412 1.49823 A67 2.09662 0.00032 0.00000 -0.01278 -0.01493 2.08170 A68 2.10661 -0.00030 0.00000 -0.00780 -0.00835 2.09826 A69 2.01793 -0.00088 0.00000 -0.00867 -0.00952 2.00841 A70 1.40464 -0.00170 0.00000 -0.05181 -0.05213 1.35251 D1 -2.25350 -0.00087 0.00000 -0.02586 -0.02598 -2.27949 D2 1.25733 0.00143 0.00000 0.05698 0.05613 1.31346 D3 -0.54591 -0.00044 0.00000 -0.00421 -0.00492 -0.55083 D4 -0.86078 -0.00001 0.00000 0.00580 0.00472 -0.85606 D5 2.94165 -0.00129 0.00000 -0.03980 -0.03972 2.90193 D6 -0.37816 -0.00254 0.00000 -0.10159 -0.10148 -0.47963 D7 -1.59614 -0.00240 0.00000 -0.07758 -0.07707 -1.67320 D8 0.18572 0.00124 0.00000 0.04819 0.04785 0.23357 D9 -3.13408 -0.00001 0.00000 -0.01360 -0.01391 3.13519 D10 1.93112 0.00013 0.00000 0.01041 0.01050 1.94162 D11 -1.73017 0.00100 0.00000 0.03771 0.03791 -1.69226 D12 1.23321 -0.00025 0.00000 -0.02408 -0.02385 1.20936 D13 0.01523 -0.00010 0.00000 -0.00007 0.00056 0.01579 D14 -1.14689 0.00004 0.00000 -0.01659 -0.01669 -1.16358 D15 -1.61864 -0.00008 0.00000 -0.01560 -0.01528 -1.63392 D16 3.13552 -0.00008 0.00000 -0.01411 -0.01421 3.12130 D17 -1.02813 -0.00046 0.00000 -0.03235 -0.03163 -1.05977 D18 0.36346 0.00271 0.00000 0.09931 0.09921 0.46267 D19 3.13276 -0.00014 0.00000 0.00389 0.00408 3.13684 D20 -0.84918 0.00054 0.00000 0.03067 0.03053 -0.81864 D21 -1.30419 0.00094 0.00000 0.03399 0.03396 -1.27023 D22 -1.32289 0.00096 0.00000 0.03991 0.04012 -1.28277 D23 -2.95653 0.00147 0.00000 0.03727 0.03713 -2.91940 D24 -0.18723 -0.00138 0.00000 -0.05815 -0.05800 -0.24523 D25 2.11402 -0.00070 0.00000 -0.03137 -0.03155 2.08247 D26 1.65900 -0.00029 0.00000 -0.02805 -0.02812 1.63088 D27 1.64030 -0.00028 0.00000 -0.02213 -0.02196 1.61834 D28 1.19338 0.00225 0.00000 0.07331 0.07335 1.26673 D29 -2.32051 -0.00060 0.00000 -0.02211 -0.02179 -2.34229 D30 -0.01926 0.00007 0.00000 0.00466 0.00467 -0.01459 D31 -0.47427 0.00048 0.00000 0.00798 0.00809 -0.46618 D32 -0.49298 0.00049 0.00000 0.01391 0.01426 -0.47872 D33 1.53799 0.00221 0.00000 0.07766 0.07709 1.61509 D34 -1.97589 -0.00064 0.00000 -0.01776 -0.01804 -1.99393 D35 0.32536 0.00003 0.00000 0.00901 0.00841 0.33377 D36 -0.12966 0.00044 0.00000 0.01233 0.01184 -0.11782 D37 -0.14836 0.00046 0.00000 0.01826 0.01800 -0.13036 D38 2.44876 -0.00003 0.00000 0.00274 0.00251 2.45127 D39 1.41691 0.00023 0.00000 0.00381 0.00380 1.42070 D40 1.96027 0.00035 0.00000 0.01050 0.01088 1.97115 D41 -2.16583 0.00033 0.00000 0.00938 0.00942 -2.15641 D42 -1.63094 -0.00051 0.00000 -0.01591 -0.01615 -1.64709 D43 -2.66279 -0.00025 0.00000 -0.01484 -0.01487 -2.67766 D44 -2.11943 -0.00013 0.00000 -0.00815 -0.00778 -2.12722 D45 0.03766 -0.00015 0.00000 -0.00927 -0.00924 0.02842 D46 -2.55383 -0.00029 0.00000 -0.00327 -0.00325 -2.55708 D47 2.69751 -0.00003 0.00000 -0.00221 -0.00197 2.69554 D48 -3.04232 0.00009 0.00000 0.00448 0.00511 -3.03720 D49 -0.88523 0.00007 0.00000 0.00336 0.00366 -0.88157 D50 -0.97353 0.00043 0.00000 0.02574 0.02587 -0.94766 D51 1.10976 0.00065 0.00000 0.02561 0.02516 1.13492 D52 -3.06883 0.00016 0.00000 0.00868 0.00860 -3.06023 D53 1.14386 0.00060 0.00000 0.02625 0.02633 1.17019 D54 1.61179 0.00039 0.00000 0.02413 0.02375 1.63555 D55 0.87971 0.00010 0.00000 -0.00522 -0.00546 0.87425 D56 0.03787 -0.00016 0.00000 -0.00937 -0.00932 0.02855 D57 2.23558 -0.00054 0.00000 -0.02535 -0.02538 2.21020 D58 3.04487 0.00042 0.00000 0.00079 0.00022 3.04509 D59 2.20302 0.00016 0.00000 -0.00336 -0.00364 2.19938 D60 -1.88246 -0.00022 0.00000 -0.01934 -0.01970 -1.90215 D61 2.46508 0.00074 0.00000 0.01539 0.01540 2.48047 D62 1.62323 0.00048 0.00000 0.01124 0.01154 1.63477 D63 -2.46225 0.00010 0.00000 -0.00473 -0.00452 -2.46676 D64 -2.79951 0.00066 0.00000 0.01851 0.01836 -2.78115 D65 2.64183 0.00040 0.00000 0.01436 0.01450 2.65634 D66 -1.44365 0.00002 0.00000 -0.00161 -0.00155 -1.44520 D67 -0.90716 0.00024 0.00000 0.01651 0.01671 -0.89045 D68 0.40239 0.00003 0.00000 0.00549 0.00551 0.40789 D69 0.03874 0.00011 0.00000 0.00526 0.00565 0.04439 D70 -1.69554 0.00074 0.00000 0.03273 0.03287 -1.66266 D71 1.26721 -0.00078 0.00000 -0.03114 -0.03091 1.23630 D72 0.37806 0.00000 0.00000 0.00506 0.00490 0.38295 D73 0.01441 0.00007 0.00000 0.00483 0.00504 0.01945 D74 -1.71987 0.00070 0.00000 0.03230 0.03226 -1.68760 D75 1.24288 -0.00081 0.00000 -0.03158 -0.03152 1.21136 D76 -0.01944 0.00011 0.00000 0.00491 0.00487 -0.01457 D77 -0.38309 0.00018 0.00000 0.00468 0.00501 -0.37807 D78 -2.11736 0.00082 0.00000 0.03215 0.03223 -2.08513 D79 0.84538 -0.00070 0.00000 -0.03172 -0.03155 0.81384 D80 -1.24119 -0.00178 0.00000 -0.06642 -0.06650 -1.30769 D81 -1.60484 -0.00171 0.00000 -0.06665 -0.06636 -1.67120 D82 2.94408 -0.00108 0.00000 -0.03918 -0.03914 2.90494 D83 -0.37637 -0.00260 0.00000 -0.10305 -0.10292 -0.47928 D84 2.27883 0.00046 0.00000 0.02209 0.02181 2.30063 D85 1.91518 0.00053 0.00000 0.02186 0.02195 1.93713 D86 0.18090 0.00116 0.00000 0.04933 0.04917 0.23008 D87 -3.13954 -0.00036 0.00000 -0.01454 -0.01461 3.12904 D88 -0.14836 0.00057 0.00000 0.02005 0.01949 -0.12887 D89 1.53166 0.00248 0.00000 0.08736 0.08666 1.61832 D90 -1.99714 -0.00031 0.00000 -0.00210 -0.00230 -1.99944 D91 -1.31290 0.00099 0.00000 0.03678 0.03661 -1.27629 D92 0.36711 0.00289 0.00000 0.10408 0.10378 0.47090 D93 3.12151 0.00010 0.00000 0.01462 0.01482 3.13633 D94 1.65068 -0.00052 0.00000 -0.02697 -0.02708 1.62360 D95 -2.95248 0.00139 0.00000 0.04033 0.04009 -2.91239 D96 -0.19809 -0.00140 0.00000 -0.04913 -0.04887 -0.24697 D97 0.49077 -0.00008 0.00000 0.00365 0.00443 0.49521 D98 0.86003 -0.00084 0.00000 -0.00653 -0.00575 0.85428 D99 -1.26013 -0.00236 0.00000 -0.06183 -0.06089 -1.32102 D100 2.24982 0.00019 0.00000 0.02303 0.02333 2.27315 Item Value Threshold Converged? Maximum Force 0.004636 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 0.077398 0.001800 NO RMS Displacement 0.012801 0.001200 NO Predicted change in Energy=-4.711098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982987 2.224324 -0.093053 2 1 0 -0.510468 1.303512 -0.369385 3 1 0 -2.056083 2.225783 -0.165610 4 6 0 -0.282531 3.412642 -0.201564 5 1 0 -0.823815 4.339384 -0.139011 6 6 0 1.090059 3.434798 -0.104256 7 1 0 1.647256 2.558412 -0.368052 8 1 0 1.623986 4.362730 -0.194409 9 6 0 -0.732416 1.820749 1.932529 10 1 0 -1.319613 2.672374 2.208833 11 1 0 -1.236403 0.873944 1.998495 12 6 0 0.643344 1.882117 2.042552 13 1 0 1.214893 0.973857 1.979355 14 6 0 1.307384 3.098083 1.944102 15 1 0 0.793250 3.999814 2.214340 16 1 0 2.378008 3.139067 2.035537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071227 0.000000 3 H 1.075547 1.811362 0.000000 4 C 1.383659 2.128039 2.134341 0.000000 5 H 2.121538 3.060682 2.446732 1.075059 0.000000 6 C 2.400602 2.678499 3.371007 1.376213 2.117167 7 H 2.665599 2.496107 3.723754 2.116957 3.054589 8 H 3.373330 3.734343 4.255616 2.130146 2.448538 9 C 2.080539 2.369726 2.513630 2.700161 3.262385 10 H 2.369123 3.029142 2.525829 2.726453 2.921833 11 H 2.502463 2.513636 2.680055 3.492151 4.092485 12 C 2.706079 2.735599 3.504424 2.869809 3.598602 13 H 3.269437 2.932937 4.107004 3.598104 4.468845 14 C 3.187359 3.446345 4.065059 2.688988 3.228343 15 H 3.410490 3.955421 4.114613 2.708997 2.875494 16 H 4.082148 4.182846 5.033914 3.486822 4.052294 6 7 8 9 10 6 C 0.000000 7 H 1.071498 0.000000 8 H 1.074366 1.812803 0.000000 9 C 3.174123 3.391115 4.066713 0.000000 10 H 3.426104 3.931365 4.159043 1.070705 0.000000 11 H 4.048699 4.093101 5.016202 1.074614 1.812599 12 C 2.686848 2.697448 3.481248 1.381516 2.122582 13 H 3.226956 2.864973 4.046858 2.124013 3.059631 14 C 2.087194 2.398503 2.504555 2.406761 2.674401 15 H 2.404834 3.078264 2.573694 2.674957 2.495258 16 H 2.514952 2.578449 2.653028 3.379838 3.730982 11 12 13 14 15 11 H 0.000000 12 C 2.133496 0.000000 13 H 2.453407 1.074988 0.000000 14 C 3.379439 1.388962 2.126531 0.000000 15 H 3.733248 2.129935 3.064215 1.072604 0.000000 16 H 4.265691 2.142202 2.458480 1.075302 1.812267 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 1.054049 -1.170404 0.244044 2 1 0 0.836519 -1.251889 1.289782 3 1 0 1.403171 -2.075282 -0.220834 4 6 0 1.402732 0.057973 -0.288892 5 1 0 1.831201 0.091157 -1.274318 6 6 0 0.961001 1.228038 0.285378 7 1 0 0.726241 1.241444 1.330757 8 1 0 1.241563 2.176385 -0.134366 9 6 0 -0.966357 -1.236871 -0.248079 10 1 0 -0.743920 -1.289229 -1.294115 11 1 0 -1.240224 -2.169169 0.210845 12 6 0 -1.405831 -0.043660 0.292008 13 1 0 -1.834932 -0.041381 1.277638 14 6 0 -1.046308 1.168302 -0.283411 15 1 0 -0.819357 1.204614 -1.331100 16 1 0 -1.395985 2.093079 0.139424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100984 3.9434422 2.4498114 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2454981024 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) = -231.616809770 A.U. after 13 cycles Convg = 0.2776D-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 0.001215070 -0.002118792 0.007825938 2 1 -0.000848476 0.000187947 -0.005836673 3 1 0.000660822 -0.000374141 -0.000057134 4 6 -0.006480385 -0.001016089 -0.012368970 5 1 -0.000052932 0.000150958 0.001572214 6 6 0.006832733 -0.000502700 0.009626611 7 1 0.001262190 0.001205958 -0.004392506 8 1 0.000290986 -0.000047777 -0.000815628 9 6 -0.002518641 0.002151459 -0.008343251 10 1 -0.000996086 -0.000956880 0.005931531 11 1 -0.000283482 0.000283981 0.000909962 12 6 0.003336482 0.005310466 0.011889104 13 1 -0.000102806 -0.000069835 -0.001676867 14 6 -0.003118635 -0.003498499 -0.008267151 15 1 0.001356023 -0.000445943 0.003820443 16 1 -0.000552860 -0.000260114 0.000182378 ------------------------------------------------------------------- Cartesian Forces: Max 0.012368970 RMS 0.004265556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004940465 RMS 0.000727624 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 --- -0.02463 0.00338 0.00470 0.00586 0.00715 Eigenvalues --- 0.00835 0.00962 0.00994 0.01063 0.01128 Eigenvalues --- 0.01168 0.01243 0.01271 0.01370 0.01548 Eigenvalues --- 0.01694 0.01729 0.02049 0.02658 0.03294 Eigenvalues --- 0.03687 0.04796 0.05018 0.05181 0.06126 Eigenvalues --- 0.06728 0.07274 0.09846 0.13938 0.18130 Eigenvalues --- 0.24673 0.27141 0.28896 0.29520 0.31500 Eigenvalues --- 0.32139 0.32986 0.33809 0.38119 0.40049 Eigenvalues --- 0.40555 0.41133 Eigenvectors required to have negative eigenvalues: R18 R20 R4 R23 R9 1 0.34345 0.24745 -0.24560 0.21266 -0.21097 R6 D19 R11 R28 A28 1 -0.17393 0.13554 -0.13330 -0.12411 -0.12125 RFO step: Lambda0=4.062080926D-06 Lambda=-5.01202452D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.01366530 RMS(Int)= 0.00059908 Iteration 2 RMS(Cart)= 0.00033255 RMS(Int)= 0.00042864 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00042864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02433 0.00020 0.00000 0.00274 0.00345 2.02778 R2 2.03249 -0.00004 0.00000 0.00061 0.00075 2.03324 R3 2.61474 0.00013 0.00000 0.00288 0.00282 2.61756 R4 3.93165 -0.00079 0.00000 -0.07185 -0.07183 3.85982 R5 4.47699 0.00093 0.00000 0.05232 0.05202 4.52901 R6 4.72897 -0.00031 0.00000 -0.05217 -0.05212 4.67685 R7 4.47813 0.00091 0.00000 0.04134 0.04119 4.51932 R8 5.16953 0.00231 0.00000 0.07098 0.07099 5.24053 R9 4.75007 -0.00085 0.00000 -0.06961 -0.06972 4.68035 R10 2.03157 0.00025 0.00000 0.00004 0.00004 2.03160 R11 2.60067 0.00494 0.00000 0.05477 0.05489 2.65556 R12 5.10256 -0.00020 0.00000 -0.02412 -0.02425 5.07832 R13 5.15225 0.00158 0.00000 0.08988 0.09026 5.24251 R14 5.11926 0.00162 0.00000 0.06031 0.06092 5.18018 R15 2.02484 -0.00024 0.00000 0.00537 0.00613 2.03097 R16 2.03026 -0.00019 0.00000 0.00178 0.00185 2.03211 R17 5.07741 -0.00049 0.00000 -0.02259 -0.02339 5.05402 R18 3.94422 -0.00104 0.00000 -0.07535 -0.07537 3.86886 R19 4.54448 0.00014 0.00000 -0.02325 -0.02384 4.52064 R20 4.75257 -0.00133 0.00000 -0.06179 -0.06169 4.69088 R21 5.09744 0.00166 0.00000 0.09077 0.09047 5.18791 R22 4.53251 0.00013 0.00000 0.01626 0.01650 4.54901 R23 4.73292 0.00018 0.00000 -0.04132 -0.04133 4.69160 R24 2.02334 -0.00003 0.00000 0.00641 0.00716 2.03050 R25 2.03073 0.00015 0.00000 0.00132 0.00126 2.03199 R26 2.61069 0.00178 0.00000 0.00921 0.00861 2.61930 R27 2.03143 0.00010 0.00000 0.00097 0.00097 2.03240 R28 2.62476 -0.00300 0.00000 -0.02869 -0.02838 2.59638 R29 2.02693 0.00025 0.00000 0.00000 0.00006 2.02699 R30 2.03203 0.00029 0.00000 -0.00004 0.00005 2.03208 A1 2.00850 -0.00023 0.00000 -0.01475 -0.01528 1.99322 A2 2.08829 0.00001 0.00000 -0.00724 -0.00916 2.07913 A3 2.06676 0.00070 0.00000 0.05263 0.05239 2.11915 A4 1.36578 0.00075 0.00000 0.04966 0.04993 1.41571 A5 2.09281 -0.00021 0.00000 -0.01116 -0.01179 2.08102 A6 1.49425 -0.00013 0.00000 -0.00237 -0.00222 1.49202 A7 1.52686 -0.00009 0.00000 -0.00364 -0.00356 1.52331 A8 2.18983 0.00025 0.00000 0.02308 0.02318 2.21301 A9 0.76062 -0.00016 0.00000 -0.00117 -0.00167 0.75895 A10 1.34570 -0.00060 0.00000 -0.04966 -0.04979 1.29591 A11 2.07247 0.00009 0.00000 0.00315 0.00243 2.07489 A12 2.10969 -0.00055 0.00000 -0.01338 -0.01437 2.09531 A13 1.89362 -0.00070 0.00000 -0.01941 -0.01996 1.87366 A14 2.07622 0.00022 0.00000 -0.00507 -0.00576 2.07046 A15 1.95880 -0.00034 0.00000 -0.02548 -0.02567 1.93313 A16 1.56189 -0.00027 0.00000 -0.02354 -0.02325 1.53864 A17 1.53200 0.00032 0.00000 -0.01341 -0.01334 1.51866 A18 1.69087 -0.00052 0.00000 -0.01397 -0.01424 1.67663 A19 1.89783 -0.00055 0.00000 -0.02540 -0.02584 1.87199 A20 1.03457 -0.00045 0.00000 0.00092 0.00052 1.03509 A21 0.95388 -0.00020 0.00000 -0.00154 -0.00187 0.95201 A22 2.08068 0.00005 0.00000 -0.00771 -0.00909 2.07159 A23 2.09859 0.00004 0.00000 -0.00873 -0.00885 2.08974 A24 1.45189 -0.00012 0.00000 0.00511 0.00518 1.45707 A25 1.74228 -0.00045 0.00000 0.01176 0.01150 1.75378 A26 2.17613 -0.00022 0.00000 0.01773 0.01742 2.19355 A27 2.01234 -0.00051 0.00000 -0.01624 -0.01761 1.99473 A28 2.08715 0.00069 0.00000 0.04685 0.04673 2.13388 A29 1.41718 0.00050 0.00000 0.02956 0.02989 1.44707 A30 2.27679 0.00001 0.00000 0.00916 0.00893 2.28572 A31 1.51007 0.00063 0.00000 -0.00052 -0.00043 1.50965 A32 1.48916 0.00049 0.00000 0.01954 0.01962 1.50878 A33 0.85648 -0.00062 0.00000 -0.00061 -0.00067 0.85582 A34 0.84648 -0.00038 0.00000 -0.00188 -0.00190 0.84458 A35 0.75323 0.00013 0.00000 0.00310 0.00300 0.75623 A36 1.76079 0.00024 0.00000 0.01167 0.01152 1.77231 A37 0.75783 0.00000 0.00000 0.00112 0.00079 0.75863 A38 0.85706 0.00003 0.00000 -0.00049 -0.00096 0.85609 A39 2.06649 0.00083 0.00000 0.05821 0.05804 2.12454 A40 1.48193 0.00019 0.00000 0.00699 0.00721 1.48913 A41 0.84065 0.00005 0.00000 0.00562 0.00548 0.84614 A42 1.36785 0.00069 0.00000 0.05322 0.05340 1.42125 A43 1.51701 0.00014 0.00000 0.00465 0.00484 1.52185 A44 2.19410 0.00032 0.00000 0.01885 0.01886 2.21296 A45 2.27325 0.00023 0.00000 0.00882 0.00874 2.28199 A46 1.44127 0.00026 0.00000 0.01255 0.01269 1.45396 A47 2.01279 -0.00057 0.00000 -0.01668 -0.01785 1.99494 A48 2.08318 0.00009 0.00000 -0.00940 -0.01137 2.07181 A49 2.09588 -0.00012 0.00000 -0.01055 -0.01111 2.08477 A50 1.03315 0.00040 0.00000 0.00231 0.00209 1.03524 A51 0.95461 0.00049 0.00000 -0.00293 -0.00292 0.95170 A52 1.56451 -0.00013 0.00000 -0.03008 -0.03008 1.53443 A53 1.90109 -0.00006 0.00000 -0.01969 -0.02009 1.88100 A54 1.69875 0.00037 0.00000 -0.00354 -0.00349 1.69526 A55 1.93145 -0.00049 0.00000 -0.02327 -0.02353 1.90792 A56 1.88661 0.00019 0.00000 -0.01069 -0.01078 1.87583 A57 1.53220 -0.00039 0.00000 -0.02165 -0.02151 1.51070 A58 2.07974 -0.00019 0.00000 -0.01280 -0.01342 2.06631 A59 2.10521 0.00028 0.00000 0.00470 0.00398 2.10919 A60 2.07295 -0.00025 0.00000 -0.00645 -0.00725 2.06571 A61 0.75626 -0.00024 0.00000 0.00013 -0.00020 0.75605 A62 2.09434 0.00044 0.00000 0.02246 0.02147 2.11581 A63 1.52024 -0.00028 0.00000 -0.00635 -0.00601 1.51423 A64 2.16881 0.00104 0.00000 0.03363 0.03366 2.20247 A65 1.42146 0.00053 0.00000 0.00829 0.00812 1.42958 A66 1.49823 -0.00032 0.00000 0.01011 0.01021 1.50844 A67 2.08170 -0.00034 0.00000 0.00375 0.00274 2.08444 A68 2.09826 0.00006 0.00000 -0.01269 -0.01317 2.08509 A69 2.00841 -0.00037 0.00000 -0.01823 -0.01869 1.98972 A70 1.35251 -0.00007 0.00000 -0.03107 -0.03114 1.32137 D1 -2.27949 -0.00049 0.00000 -0.02318 -0.02322 -2.30271 D2 1.31346 0.00055 0.00000 0.05476 0.05431 1.36776 D3 -0.55083 -0.00042 0.00000 -0.00590 -0.00674 -0.55757 D4 -0.85606 -0.00015 0.00000 0.00182 0.00089 -0.85518 D5 2.90193 -0.00047 0.00000 -0.03086 -0.03061 2.87132 D6 -0.47963 -0.00157 0.00000 -0.10422 -0.10389 -0.58352 D7 -1.67320 -0.00046 0.00000 -0.05747 -0.05763 -1.73083 D8 0.23357 0.00062 0.00000 0.05172 0.05168 0.28524 D9 3.13519 -0.00047 0.00000 -0.02164 -0.02160 3.11359 D10 1.94162 0.00063 0.00000 0.02511 0.02466 1.96628 D11 -1.69226 0.00074 0.00000 0.04781 0.04841 -1.64385 D12 1.20936 -0.00035 0.00000 -0.02554 -0.02487 1.18450 D13 0.01579 0.00075 0.00000 0.02121 0.02139 0.03719 D14 -1.16358 -0.00102 0.00000 -0.02718 -0.02738 -1.19095 D15 -1.63392 -0.00077 0.00000 -0.02377 -0.02351 -1.65743 D16 3.12130 -0.00040 0.00000 -0.01847 -0.01845 3.10285 D17 -1.05977 -0.00073 0.00000 -0.04107 -0.04063 -1.10040 D18 0.46267 0.00156 0.00000 0.10276 0.10233 0.56500 D19 3.13684 0.00041 0.00000 0.02009 0.02001 -3.12634 D20 -0.81864 0.00036 0.00000 0.03142 0.03099 -0.78765 D21 -1.27023 0.00102 0.00000 0.04363 0.04328 -1.22696 D22 -1.28277 0.00098 0.00000 0.05538 0.05535 -1.22742 D23 -2.91940 0.00044 0.00000 0.03036 0.03035 -2.88905 D24 -0.24523 -0.00070 0.00000 -0.05231 -0.05198 -0.29721 D25 2.08247 -0.00076 0.00000 -0.04099 -0.04099 2.04148 D26 1.63088 -0.00009 0.00000 -0.02877 -0.02871 1.60217 D27 1.61834 -0.00014 0.00000 -0.01702 -0.01663 1.60171 D28 1.26673 0.00113 0.00000 0.07401 0.07401 1.34073 D29 -2.34229 -0.00002 0.00000 -0.00866 -0.00832 -2.35061 D30 -0.01459 -0.00007 0.00000 0.00266 0.00267 -0.01192 D31 -0.46618 0.00060 0.00000 0.01488 0.01495 -0.45123 D32 -0.47872 0.00055 0.00000 0.02663 0.02703 -0.45169 D33 1.61509 0.00103 0.00000 0.07730 0.07665 1.69174 D34 -1.99393 -0.00012 0.00000 -0.00537 -0.00567 -1.99961 D35 0.33377 -0.00017 0.00000 0.00595 0.00531 0.33909 D36 -0.11782 0.00049 0.00000 0.01817 0.01760 -0.10022 D37 -0.13036 0.00045 0.00000 0.02992 0.02967 -0.10068 D38 2.45127 0.00017 0.00000 0.01252 0.01220 2.46347 D39 1.42070 0.00022 0.00000 0.01332 0.01319 1.43389 D40 1.97115 0.00014 0.00000 0.01898 0.01933 1.99048 D41 -2.15641 0.00031 0.00000 0.01974 0.01960 -2.13681 D42 -1.64709 -0.00002 0.00000 -0.01266 -0.01280 -1.65990 D43 -2.67766 0.00002 0.00000 -0.01186 -0.01182 -2.68948 D44 -2.12722 -0.00005 0.00000 -0.00620 -0.00567 -2.13289 D45 0.02842 0.00012 0.00000 -0.00544 -0.00540 0.02301 D46 -2.55708 0.00058 0.00000 0.01448 0.01411 -2.54297 D47 2.69554 0.00063 0.00000 0.01528 0.01509 2.71063 D48 -3.03720 0.00055 0.00000 0.02094 0.02123 -3.01597 D49 -0.88157 0.00072 0.00000 0.02170 0.02151 -0.86007 D50 -0.94766 0.00029 0.00000 0.03206 0.03201 -0.91564 D51 1.13492 -0.00027 0.00000 -0.01907 -0.01879 1.11613 D52 -3.06023 -0.00016 0.00000 -0.02341 -0.02344 -3.08368 D53 1.17019 0.00032 0.00000 -0.00136 -0.00126 1.16894 D54 1.63555 0.00040 0.00000 -0.00412 -0.00448 1.63107 D55 0.87425 -0.00050 0.00000 -0.01097 -0.01122 0.86303 D56 0.02855 0.00012 0.00000 -0.00541 -0.00538 0.02316 D57 2.21020 -0.00011 0.00000 -0.03186 -0.03193 2.17827 D58 3.04509 -0.00056 0.00000 -0.01419 -0.01458 3.03050 D59 2.19938 0.00006 0.00000 -0.00863 -0.00875 2.19064 D60 -1.90215 -0.00016 0.00000 -0.03508 -0.03529 -1.93745 D61 2.48047 -0.00076 0.00000 0.01644 0.01627 2.49674 D62 1.63477 -0.00014 0.00000 0.02201 0.02211 1.65688 D63 -2.46676 -0.00036 0.00000 -0.00445 -0.00444 -2.47121 D64 -2.78115 -0.00008 0.00000 0.02203 0.02177 -2.75938 D65 2.65634 0.00054 0.00000 0.02759 0.02760 2.68394 D66 -1.44520 0.00032 0.00000 0.00114 0.00105 -1.44414 D67 -0.89045 0.00022 0.00000 0.00911 0.00912 -0.88133 D68 0.40789 -0.00003 0.00000 0.00503 0.00520 0.41310 D69 0.04439 -0.00003 0.00000 0.00393 0.00458 0.04896 D70 -1.66266 0.00040 0.00000 0.04194 0.04207 -1.62059 D71 1.23630 -0.00040 0.00000 -0.02762 -0.02752 1.20878 D72 0.38295 -0.00006 0.00000 0.00441 0.00448 0.38743 D73 0.01945 -0.00006 0.00000 0.00332 0.00385 0.02330 D74 -1.68760 0.00038 0.00000 0.04133 0.04134 -1.64626 D75 1.21136 -0.00043 0.00000 -0.02824 -0.02825 1.18311 D76 -0.01457 -0.00009 0.00000 0.00240 0.00245 -0.01212 D77 -0.37807 -0.00009 0.00000 0.00131 0.00182 -0.37625 D78 -2.08513 0.00034 0.00000 0.03932 0.03931 -2.04581 D79 0.81384 -0.00046 0.00000 -0.03024 -0.03028 0.78356 D80 -1.30769 -0.00129 0.00000 -0.07465 -0.07443 -1.38212 D81 -1.67120 -0.00130 0.00000 -0.07574 -0.07506 -1.74626 D82 2.90494 -0.00086 0.00000 -0.03774 -0.03757 2.86737 D83 -0.47928 -0.00166 0.00000 -0.10730 -0.10716 -0.58644 D84 2.30063 0.00032 0.00000 0.01768 0.01742 2.31805 D85 1.93713 0.00032 0.00000 0.01659 0.01679 1.95392 D86 0.23008 0.00075 0.00000 0.05460 0.05428 0.28436 D87 3.12904 -0.00005 0.00000 -0.01496 -0.01531 3.11373 D88 -0.12887 -0.00033 0.00000 0.02389 0.02366 -0.10521 D89 1.61832 0.00085 0.00000 0.06163 0.06145 1.67977 D90 -1.99944 -0.00077 0.00000 -0.00715 -0.00728 -2.00672 D91 -1.27629 0.00015 0.00000 0.04205 0.04239 -1.23390 D92 0.47090 0.00134 0.00000 0.07979 0.08017 0.55107 D93 3.13633 -0.00028 0.00000 0.01101 0.01145 -3.13541 D94 1.62360 -0.00064 0.00000 -0.02813 -0.02803 1.59558 D95 -2.91239 0.00054 0.00000 0.00962 0.00976 -2.90264 D96 -0.24697 -0.00108 0.00000 -0.05916 -0.05897 -0.30593 D97 0.49521 0.00110 0.00000 0.03786 0.03833 0.53353 D98 0.85428 0.00076 0.00000 0.01094 0.01075 0.86502 D99 -1.32102 -0.00069 0.00000 -0.03377 -0.03402 -1.35504 D100 2.27315 0.00074 0.00000 0.03052 0.03008 2.30323 Item Value Threshold Converged? Maximum Force 0.004940 0.000450 NO RMS Force 0.000728 0.000300 NO Maximum Displacement 0.073135 0.001800 NO RMS Displacement 0.013676 0.001200 NO Predicted change in Energy=-2.895671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975772 2.208699 -0.076496 2 1 0 -0.508638 1.298417 -0.399938 3 1 0 -2.048916 2.205499 -0.153983 4 6 0 -0.291001 3.404583 -0.216476 5 1 0 -0.835794 4.327694 -0.133649 6 6 0 1.107777 3.434158 -0.084931 7 1 0 1.673562 2.574845 -0.395636 8 1 0 1.632845 4.367709 -0.180614 9 6 0 -0.743808 1.836436 1.918383 10 1 0 -1.334045 2.671788 2.247534 11 1 0 -1.239436 0.885543 1.998301 12 6 0 0.634126 1.900228 2.054113 13 1 0 1.198969 0.988831 1.970403 14 6 0 1.300201 3.094952 1.924895 15 1 0 0.813545 4.004252 2.219658 16 1 0 2.370249 3.117956 2.028838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073053 0.000000 3 H 1.075943 1.804369 0.000000 4 C 1.385152 2.125314 2.128843 0.000000 5 H 2.124382 3.058506 2.444543 1.075078 0.000000 6 C 2.417229 2.696927 3.388079 1.405261 2.139684 7 H 2.693490 2.528099 3.748554 2.140110 3.072130 8 H 3.387779 3.748947 4.269804 2.151762 2.469410 9 C 2.042530 2.391523 2.476735 2.687330 3.228880 10 H 2.396649 3.094601 2.548676 2.774216 2.942841 11 H 2.474882 2.540882 2.651390 3.485732 4.068973 12 C 2.688200 2.773167 3.488208 2.876546 3.583233 13 H 3.226046 2.937734 4.067192 3.583059 4.440192 14 C 3.157699 3.450259 4.040971 2.685752 3.212434 15 H 3.420232 3.991490 4.130783 2.741235 2.891883 16 H 4.056481 4.183021 5.012615 3.493686 4.051978 6 7 8 9 10 6 C 0.000000 7 H 1.074742 0.000000 8 H 1.075346 1.806171 0.000000 9 C 3.161384 3.426896 4.057291 0.000000 10 H 3.461805 4.005177 4.192193 1.074492 0.000000 11 H 4.042858 4.131614 5.012300 1.075282 1.806029 12 C 2.674471 2.745324 3.475616 1.386072 2.122832 13 H 3.195675 2.887702 4.028888 2.120265 3.053736 14 C 2.047312 2.407233 2.482686 2.400391 2.687455 15 H 2.392218 3.102031 2.562159 2.686176 2.527524 16 H 2.482305 2.580390 2.643355 3.369250 3.737471 11 12 13 14 15 11 H 0.000000 12 C 2.131416 0.000000 13 H 2.440750 1.075499 0.000000 14 C 3.366992 1.373943 2.109044 0.000000 15 H 3.740331 2.118139 3.050155 1.072635 0.000000 16 H 4.244340 2.120760 2.430738 1.075331 1.801461 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 1.026036 -1.177291 0.250498 2 1 0 0.863774 -1.250022 1.308716 3 1 0 1.368828 -2.088857 -0.206878 4 6 0 1.412627 0.037898 -0.290342 5 1 0 1.814831 0.058211 -1.287143 6 6 0 0.947749 1.238568 0.272720 7 1 0 0.767446 1.276138 1.331563 8 1 0 1.239798 2.178738 -0.159895 9 6 0 -0.954914 -1.232676 -0.244171 10 1 0 -0.793612 -1.304159 -1.304078 11 1 0 -1.246715 -2.156501 0.222339 12 6 0 -1.405715 -0.031837 0.281148 13 1 0 -1.807983 -0.028921 1.278580 14 6 0 -1.024398 1.166546 -0.272200 15 1 0 -0.831827 1.222982 -1.325897 16 1 0 -1.382851 2.085149 0.156770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5954908 3.9950213 2.4631915 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4749136276 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) = -231.618526208 A.U. after 12 cycles Convg = 0.7530D-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 -0.000922679 -0.000897211 0.002920909 2 1 -0.000143926 -0.000122420 -0.001276205 3 1 0.000206932 -0.000242661 0.000088821 4 6 0.017521665 0.000351355 -0.003908844 5 1 0.000377145 0.000126002 0.000826618 6 6 -0.015127710 -0.001361259 0.002143509 7 1 -0.000499451 0.001164885 -0.000937954 8 1 -0.000756054 0.000337969 -0.000024330 9 6 -0.001976996 0.001605781 -0.001888506 10 1 -0.000256908 -0.001024247 0.000610906 11 1 -0.000098491 -0.000069320 0.000189168 12 6 -0.005046105 -0.010910481 0.004959775 13 1 -0.000058200 -0.000381085 -0.000423289 14 6 0.006433730 0.011064441 -0.004846380 15 1 -0.000007142 0.000271374 0.002132457 16 1 0.000354190 0.000086877 -0.000566655 ------------------------------------------------------------------- Cartesian Forces: Max 0.017521665 RMS 0.004441942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011002247 RMS 0.001226880 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 --- -0.02456 0.00034 0.00375 0.00540 0.00725 Eigenvalues --- 0.00764 0.00961 0.00978 0.01059 0.01123 Eigenvalues --- 0.01158 0.01237 0.01270 0.01372 0.01540 Eigenvalues --- 0.01679 0.01756 0.02043 0.02631 0.03249 Eigenvalues --- 0.03664 0.04740 0.04921 0.05134 0.06095 Eigenvalues --- 0.06656 0.07175 0.09716 0.15852 0.18285 Eigenvalues --- 0.24445 0.26835 0.28614 0.29200 0.31390 Eigenvalues --- 0.31997 0.32844 0.33697 0.37966 0.39993 Eigenvalues --- 0.40551 0.41045 Eigenvectors required to have negative eigenvalues: R18 R4 R20 R9 R23 1 -0.33905 0.25181 -0.24287 0.21613 -0.20759 R6 D19 R11 A28 R19 1 0.17771 -0.13564 0.13562 0.12059 -0.12026 RFO step: Lambda0=7.603875177D-06 Lambda=-5.53071487D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.01582587 RMS(Int)= 0.00066674 Iteration 2 RMS(Cart)= 0.00036536 RMS(Int)= 0.00041784 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00041784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02778 -0.00063 0.00000 0.00625 0.00669 2.03447 R2 2.03324 0.00004 0.00000 -0.00018 -0.00010 2.03314 R3 2.61756 0.00159 0.00000 0.01065 0.01069 2.62825 R4 3.85982 -0.00057 0.00000 -0.07006 -0.07000 3.78982 R5 4.52901 -0.00016 0.00000 0.01035 0.01000 4.53901 R6 4.67685 -0.00026 0.00000 -0.06011 -0.06001 4.61684 R7 4.51932 0.00021 0.00000 0.02491 0.02490 4.54422 R8 5.24053 -0.00081 0.00000 0.03684 0.03719 5.27772 R9 4.68035 -0.00060 0.00000 -0.06909 -0.06903 4.61132 R10 2.03160 -0.00002 0.00000 0.00148 0.00148 2.03309 R11 2.65556 -0.01100 0.00000 -0.06349 -0.06378 2.59178 R12 5.07832 0.00115 0.00000 -0.02439 -0.02432 5.05400 R13 5.24251 0.00173 0.00000 0.05619 0.05598 5.29848 R14 5.18018 -0.00062 0.00000 0.06109 0.06001 5.24019 R15 2.03097 0.00003 0.00000 -0.00054 -0.00040 2.03056 R16 2.03211 0.00138 0.00000 0.00236 0.00248 2.03459 R17 5.05402 0.00145 0.00000 0.00044 0.00081 5.05483 R18 3.86886 -0.00057 0.00000 -0.08726 -0.08753 3.78133 R19 4.52064 0.00015 0.00000 -0.00269 -0.00190 4.51874 R20 4.69088 0.00089 0.00000 -0.07950 -0.07976 4.61112 R21 5.18791 0.00052 0.00000 0.08014 0.08064 5.26855 R22 4.54901 -0.00021 0.00000 -0.02641 -0.02741 4.52160 R23 4.69160 -0.00163 0.00000 -0.08180 -0.08173 4.60987 R24 2.03050 -0.00069 0.00000 0.00036 0.00077 2.03126 R25 2.03199 0.00021 0.00000 0.00158 0.00148 2.03347 R26 2.61930 0.00040 0.00000 0.00285 0.00249 2.62178 R27 2.03240 0.00033 0.00000 0.00007 0.00007 2.03247 R28 2.59638 0.00806 0.00000 0.07326 0.07379 2.67017 R29 2.02699 -0.00067 0.00000 0.00603 0.00671 2.03369 R30 2.03208 -0.00059 0.00000 0.00140 0.00151 2.03359 A1 1.99322 0.00007 0.00000 -0.00934 -0.00970 1.98352 A2 2.07913 -0.00088 0.00000 -0.01760 -0.01866 2.06047 A3 2.11915 0.00046 0.00000 0.04514 0.04520 2.16435 A4 1.41571 0.00058 0.00000 0.04115 0.04136 1.45707 A5 2.08102 0.00035 0.00000 -0.00490 -0.00543 2.07559 A6 1.49202 0.00010 0.00000 -0.00518 -0.00519 1.48683 A7 1.52331 -0.00006 0.00000 -0.00480 -0.00478 1.51852 A8 2.21301 0.00035 0.00000 0.02109 0.02117 2.23418 A9 0.75895 -0.00003 0.00000 0.00122 0.00101 0.75995 A10 1.29591 -0.00031 0.00000 -0.03782 -0.03797 1.25794 A11 2.07489 -0.00050 0.00000 -0.01591 -0.01663 2.05826 A12 2.09531 0.00151 0.00000 0.00845 0.00755 2.10287 A13 1.87366 0.00106 0.00000 -0.00800 -0.00813 1.86553 A14 2.07046 -0.00096 0.00000 -0.01159 -0.01212 2.05833 A15 1.93313 -0.00029 0.00000 -0.03711 -0.03737 1.89577 A16 1.53864 -0.00002 0.00000 -0.03464 -0.03469 1.50395 A17 1.51866 -0.00126 0.00000 -0.02750 -0.02732 1.49133 A18 1.67663 0.00151 0.00000 0.00356 0.00327 1.67990 A19 1.87199 0.00103 0.00000 -0.00778 -0.00811 1.86388 A20 1.03509 0.00151 0.00000 0.01050 0.01036 1.04545 A21 0.95201 0.00101 0.00000 0.00719 0.00719 0.95920 A22 2.07159 0.00004 0.00000 0.00415 0.00288 2.07446 A23 2.08974 -0.00046 0.00000 -0.01758 -0.01783 2.07192 A24 1.45707 0.00078 0.00000 0.01048 0.01061 1.46768 A25 1.75378 0.00198 0.00000 0.03209 0.03232 1.78610 A26 2.19355 0.00166 0.00000 0.04047 0.04065 2.23420 A27 1.99473 -0.00012 0.00000 -0.01804 -0.01861 1.97612 A28 2.13388 -0.00008 0.00000 0.02799 0.02670 2.16058 A29 1.44707 -0.00020 0.00000 0.00448 0.00414 1.45121 A30 2.28572 0.00067 0.00000 0.01233 0.01209 2.29781 A31 1.50965 -0.00114 0.00000 -0.01642 -0.01592 1.49373 A32 1.50878 -0.00053 0.00000 0.00742 0.00761 1.51639 A33 0.85582 0.00148 0.00000 0.01383 0.01366 0.86947 A34 0.84458 0.00114 0.00000 0.01793 0.01815 0.86272 A35 0.75623 -0.00027 0.00000 0.00779 0.00759 0.76382 A36 1.77231 -0.00062 0.00000 0.00881 0.00874 1.78104 A37 0.75863 -0.00006 0.00000 0.00351 0.00325 0.76188 A38 0.85609 -0.00018 0.00000 -0.00004 -0.00035 0.85574 A39 2.12454 0.00024 0.00000 0.03822 0.03786 2.16240 A40 1.48913 0.00024 0.00000 0.00223 0.00244 1.49158 A41 0.84614 0.00034 0.00000 0.00866 0.00857 0.85471 A42 1.42125 0.00041 0.00000 0.03185 0.03174 1.45298 A43 1.52185 0.00007 0.00000 -0.00080 -0.00074 1.52112 A44 2.21296 -0.00055 0.00000 0.01618 0.01624 2.22921 A45 2.28199 0.00025 0.00000 0.00471 0.00466 2.28665 A46 1.45396 -0.00090 0.00000 0.00910 0.00927 1.46323 A47 1.99494 0.00012 0.00000 -0.01587 -0.01634 1.97861 A48 2.07181 -0.00022 0.00000 0.00211 0.00116 2.07297 A49 2.08477 0.00019 0.00000 -0.01375 -0.01387 2.07090 A50 1.03524 -0.00094 0.00000 -0.00516 -0.00565 1.02959 A51 0.95170 -0.00099 0.00000 -0.00360 -0.00414 0.94756 A52 1.53443 -0.00019 0.00000 -0.02856 -0.02849 1.50594 A53 1.88100 -0.00096 0.00000 -0.03187 -0.03231 1.84868 A54 1.69526 -0.00136 0.00000 -0.02263 -0.02288 1.67238 A55 1.90792 0.00055 0.00000 -0.01267 -0.01304 1.89487 A56 1.87583 -0.00107 0.00000 -0.01758 -0.01832 1.85751 A57 1.51070 0.00059 0.00000 -0.00932 -0.00922 1.50148 A58 2.06631 0.00036 0.00000 -0.00047 -0.00120 2.06512 A59 2.10919 -0.00101 0.00000 -0.01650 -0.01768 2.09150 A60 2.06571 0.00040 0.00000 -0.00379 -0.00447 2.06123 A61 0.75605 0.00042 0.00000 0.00549 0.00541 0.76146 A62 2.11581 0.00057 0.00000 0.04075 0.04080 2.15662 A63 1.51423 0.00044 0.00000 -0.02132 -0.02121 1.49302 A64 2.20247 -0.00114 0.00000 0.02310 0.02254 2.22502 A65 1.42958 0.00008 0.00000 0.02060 0.02126 1.45084 A66 1.50844 0.00104 0.00000 0.00870 0.00874 1.51718 A67 2.08444 0.00045 0.00000 -0.01021 -0.01135 2.07308 A68 2.08509 -0.00061 0.00000 -0.01208 -0.01181 2.07328 A69 1.98972 0.00028 0.00000 -0.00591 -0.00670 1.98302 A70 1.32137 -0.00157 0.00000 -0.05497 -0.05517 1.26620 D1 -2.30271 -0.00049 0.00000 -0.01767 -0.01784 -2.32055 D2 1.36776 0.00025 0.00000 0.04292 0.04204 1.40980 D3 -0.55757 -0.00005 0.00000 -0.00548 -0.00612 -0.56368 D4 -0.85518 -0.00030 0.00000 -0.00160 -0.00220 -0.85738 D5 2.87132 -0.00039 0.00000 -0.01285 -0.01269 2.85863 D6 -0.58352 -0.00038 0.00000 -0.08317 -0.08297 -0.66649 D7 -1.73083 -0.00146 0.00000 -0.05660 -0.05584 -1.78667 D8 0.28524 0.00049 0.00000 0.05241 0.05198 0.33722 D9 3.11359 0.00050 0.00000 -0.01791 -0.01830 3.09528 D10 1.96628 -0.00058 0.00000 0.00866 0.00883 1.97511 D11 -1.64385 -0.00007 0.00000 0.04617 0.04621 -1.59764 D12 1.18450 -0.00006 0.00000 -0.02415 -0.02407 1.16042 D13 0.03719 -0.00114 0.00000 0.00242 0.00306 0.04025 D14 -1.19095 0.00140 0.00000 -0.00284 -0.00298 -1.19394 D15 -1.65743 0.00118 0.00000 0.00070 0.00075 -1.65668 D16 3.10285 0.00032 0.00000 -0.00819 -0.00833 3.09452 D17 -1.10040 0.00055 0.00000 -0.02648 -0.02557 -1.12596 D18 0.56500 0.00048 0.00000 0.08741 0.08790 0.65290 D19 -3.12634 -0.00064 0.00000 0.01955 0.01993 -3.10641 D20 -0.78765 0.00053 0.00000 0.03481 0.03472 -0.75294 D21 -1.22696 -0.00092 0.00000 0.03096 0.03099 -1.19597 D22 -1.22742 -0.00047 0.00000 0.04820 0.04876 -1.17866 D23 -2.88905 0.00057 0.00000 0.01649 0.01682 -2.87223 D24 -0.29721 -0.00055 0.00000 -0.05137 -0.05115 -0.34836 D25 2.04148 0.00062 0.00000 -0.03611 -0.03637 2.00511 D26 1.60217 -0.00083 0.00000 -0.03996 -0.04009 1.56208 D27 1.60171 -0.00038 0.00000 -0.02273 -0.02232 1.57939 D28 1.34073 0.00030 0.00000 0.06368 0.06418 1.40491 D29 -2.35061 -0.00082 0.00000 -0.00418 -0.00379 -2.35440 D30 -0.01192 0.00034 0.00000 0.01108 0.01100 -0.00093 D31 -0.45123 -0.00110 0.00000 0.00723 0.00727 -0.44396 D32 -0.45169 -0.00065 0.00000 0.02446 0.02504 -0.42665 D33 1.69174 0.00036 0.00000 0.06723 0.06729 1.75903 D34 -1.99961 -0.00075 0.00000 -0.00063 -0.00068 -2.00028 D35 0.33909 0.00041 0.00000 0.01463 0.01411 0.35319 D36 -0.10022 -0.00104 0.00000 0.01078 0.01038 -0.08984 D37 -0.10068 -0.00058 0.00000 0.02802 0.02815 -0.07253 D38 2.46347 -0.00038 0.00000 0.00386 0.00387 2.46734 D39 1.43389 -0.00023 0.00000 0.00302 0.00325 1.43714 D40 1.99048 0.00025 0.00000 0.01237 0.01263 2.00310 D41 -2.13681 -0.00025 0.00000 0.00401 0.00425 -2.13256 D42 -1.65990 -0.00079 0.00000 -0.02156 -0.02161 -1.68150 D43 -2.68948 -0.00064 0.00000 -0.02240 -0.02223 -2.71171 D44 -2.13289 -0.00016 0.00000 -0.01305 -0.01285 -2.14574 D45 0.02301 -0.00066 0.00000 -0.02141 -0.02123 0.00178 D46 -2.54297 -0.00093 0.00000 0.00149 0.00148 -2.54149 D47 2.71063 -0.00078 0.00000 0.00065 0.00086 2.71149 D48 -3.01597 -0.00030 0.00000 0.01000 0.01024 -3.00573 D49 -0.86007 -0.00080 0.00000 0.00164 0.00186 -0.85820 D50 -0.91564 0.00004 0.00000 0.01662 0.01683 -0.89881 D51 1.11613 0.00144 0.00000 0.01790 0.01761 1.13374 D52 -3.08368 0.00063 0.00000 -0.00885 -0.00923 -3.09291 D53 1.16894 0.00064 0.00000 0.02100 0.02109 1.19003 D54 1.63107 -0.00019 0.00000 0.01449 0.01441 1.64548 D55 0.86303 0.00038 0.00000 -0.00840 -0.00845 0.85458 D56 0.02316 -0.00067 0.00000 -0.02174 -0.02138 0.00178 D57 2.17827 -0.00074 0.00000 -0.03849 -0.03844 2.13983 D58 3.03050 0.00079 0.00000 -0.01724 -0.01754 3.01296 D59 2.19064 -0.00026 0.00000 -0.03058 -0.03047 2.16016 D60 -1.93745 -0.00033 0.00000 -0.04733 -0.04752 -1.98497 D61 2.49674 0.00212 0.00000 0.03449 0.03439 2.53114 D62 1.65688 0.00106 0.00000 0.02116 0.02146 1.67834 D63 -2.47121 0.00100 0.00000 0.00441 0.00441 -2.46679 D64 -2.75938 0.00043 0.00000 0.02990 0.02969 -2.72969 D65 2.68394 -0.00063 0.00000 0.01656 0.01676 2.70070 D66 -1.44414 -0.00069 0.00000 -0.00018 -0.00029 -1.44443 D67 -0.88133 -0.00045 0.00000 -0.01045 -0.00991 -0.89124 D68 0.41310 0.00042 0.00000 0.01629 0.01601 0.42910 D69 0.04896 0.00073 0.00000 0.02546 0.02524 0.07421 D70 -1.62059 0.00051 0.00000 0.04687 0.04706 -1.57354 D71 1.20878 -0.00028 0.00000 -0.02878 -0.02812 1.18066 D72 0.38743 0.00037 0.00000 0.01903 0.01875 0.40618 D73 0.02330 0.00069 0.00000 0.02820 0.02799 0.05128 D74 -1.64626 0.00047 0.00000 0.04962 0.04980 -1.59646 D75 1.18311 -0.00033 0.00000 -0.02603 -0.02537 1.15774 D76 -0.01212 0.00040 0.00000 0.01160 0.01120 -0.00091 D77 -0.37625 0.00072 0.00000 0.02077 0.02044 -0.35581 D78 -2.04581 0.00050 0.00000 0.04219 0.04226 -2.00355 D79 0.78356 -0.00030 0.00000 -0.03347 -0.03292 0.75064 D80 -1.38212 0.00037 0.00000 -0.04003 -0.04060 -1.42272 D81 -1.74626 0.00069 0.00000 -0.03086 -0.03136 -1.77762 D82 2.86737 0.00046 0.00000 -0.00945 -0.00955 2.85782 D83 -0.58644 -0.00033 0.00000 -0.08510 -0.08472 -0.67116 D84 2.31805 0.00017 0.00000 0.01822 0.01774 2.33579 D85 1.95392 0.00049 0.00000 0.02739 0.02697 1.98089 D86 0.28436 0.00027 0.00000 0.04881 0.04879 0.33315 D87 3.11373 -0.00053 0.00000 -0.02685 -0.02639 3.08734 D88 -0.10521 0.00112 0.00000 0.04224 0.04196 -0.06324 D89 1.67977 0.00079 0.00000 0.08004 0.07961 1.75938 D90 -2.00672 0.00112 0.00000 0.02125 0.02111 -1.98561 D91 -1.23390 0.00128 0.00000 0.06276 0.06240 -1.17150 D92 0.55107 0.00095 0.00000 0.10056 0.10005 0.65112 D93 -3.13541 0.00127 0.00000 0.04178 0.04155 -3.09386 D94 1.59558 0.00048 0.00000 -0.01229 -0.01203 1.58355 D95 -2.90264 0.00015 0.00000 0.02551 0.02562 -2.87702 D96 -0.30593 0.00048 0.00000 -0.03327 -0.03288 -0.33881 D97 0.53353 -0.00164 0.00000 0.01914 0.02029 0.55383 D98 0.86502 -0.00167 0.00000 -0.00989 -0.00984 0.85519 D99 -1.35504 -0.00050 0.00000 -0.04685 -0.04614 -1.40118 D100 2.30323 -0.00054 0.00000 0.01063 0.01090 2.31413 Item Value Threshold Converged? Maximum Force 0.011002 0.000450 NO RMS Force 0.001227 0.000300 NO Maximum Displacement 0.078384 0.001800 NO RMS Displacement 0.015856 0.001200 NO Predicted change in Energy=-2.793457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958738 2.193010 -0.058926 2 1 0 -0.499108 1.287839 -0.417336 3 1 0 -2.031001 2.196725 -0.147117 4 6 0 -0.266161 3.387846 -0.223408 5 1 0 -0.814956 4.307118 -0.117360 6 6 0 1.095428 3.430423 -0.064349 7 1 0 1.683751 2.598758 -0.406140 8 1 0 1.598718 4.376761 -0.166025 9 6 0 -0.760179 1.847839 1.906631 10 1 0 -1.350070 2.673261 2.261750 11 1 0 -1.259912 0.898603 1.991113 12 6 0 0.616780 1.891692 2.070666 13 1 0 1.172617 0.976989 1.965131 14 6 0 1.306491 3.113053 1.900008 15 1 0 0.841154 4.022515 2.238406 16 1 0 2.379051 3.119157 1.987359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076593 0.000000 3 H 1.075890 1.801607 0.000000 4 C 1.390809 2.121769 2.130552 0.000000 5 H 2.119797 3.050539 2.435859 1.075863 0.000000 6 C 2.398086 2.694032 3.362056 1.371509 2.102610 7 H 2.695912 2.546273 3.745412 2.111447 3.040629 8 H 3.364643 3.742389 4.234121 2.111639 2.415169 9 C 2.005489 2.404699 2.440203 2.674461 3.185529 10 H 2.401940 3.133852 2.548213 2.803837 2.935302 11 H 2.443125 2.555574 2.617581 3.476777 4.032570 12 C 2.666123 2.792848 3.467326 2.877645 3.559720 13 H 3.180910 2.927019 4.026477 3.559778 4.401928 14 C 3.132917 3.458566 4.021099 2.656622 3.161661 15 H 3.444479 4.040757 4.156141 2.772991 2.893671 16 H 4.023166 4.173737 4.985521 3.457865 4.005343 6 7 8 9 10 6 C 0.000000 7 H 1.074529 0.000000 8 H 1.076660 1.796157 0.000000 9 C 3.135699 3.447547 4.031842 0.000000 10 H 3.458972 4.040700 4.182267 1.074897 0.000000 11 H 4.022768 4.159628 4.992254 1.076067 1.797438 12 C 2.674899 2.787999 3.484618 1.387388 2.125055 13 H 3.184977 2.917930 4.035076 2.120731 3.054385 14 C 2.000992 2.392727 2.439436 2.423208 2.716909 15 H 2.391214 3.119403 2.545718 2.720949 2.573421 16 H 2.440098 2.546191 2.612958 3.387850 3.765694 11 12 13 14 15 11 H 0.000000 12 C 2.124742 0.000000 13 H 2.433931 1.075535 0.000000 14 C 3.390946 1.412993 2.141245 0.000000 15 H 3.772859 2.149160 3.075675 1.076184 0.000000 16 H 4.262972 2.149234 2.458629 1.076128 1.801168 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.828003 -1.302411 0.247982 2 1 0 0.698882 -1.365629 1.314933 3 1 0 1.047574 -2.247515 -0.216889 4 6 0 1.399299 -0.146986 -0.274478 5 1 0 1.771485 -0.180629 -1.283352 6 6 0 1.098791 1.080313 0.258879 7 1 0 0.969757 1.166185 1.322170 8 1 0 1.531600 1.958754 -0.188574 9 6 0 -1.102067 -1.093315 -0.255102 10 1 0 -0.987421 -1.182168 -1.320167 11 1 0 -1.521226 -1.971758 0.203770 12 6 0 -1.408465 0.148537 0.282270 13 1 0 -1.780057 0.190558 1.290699 14 6 0 -0.819864 1.313401 -0.259199 15 1 0 -0.670279 1.371635 -1.323345 16 1 0 -1.034496 2.263333 0.198637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5936950 4.0635791 2.4849354 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 232.0717144443 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) = -231.618304775 A.U. after 15 cycles Convg = 0.2067D-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 -0.000507869 0.000128792 -0.003981934 2 1 -0.000754897 0.000043155 0.002666897 3 1 -0.000224880 0.000042487 -0.000230120 4 6 -0.019605359 -0.000120188 0.001708129 5 1 -0.000747823 0.000184991 -0.000703088 6 6 0.018893349 0.002156058 -0.000514781 7 1 0.000425227 -0.000686977 0.001232874 8 1 0.000375490 -0.000075941 0.000522352 9 6 -0.000917577 -0.001641595 0.002021237 10 1 0.000068485 0.000714488 -0.002135193 11 1 -0.000190083 -0.000310072 -0.000176625 12 6 0.010699674 0.017185802 -0.003093338 13 1 0.000582539 0.000382739 0.000442740 14 6 -0.007844325 -0.015886827 0.002434643 15 1 -0.000222736 -0.001557515 -0.000612652 16 1 -0.000029215 -0.000559398 0.000418857 ------------------------------------------------------------------- Cartesian Forces: Max 0.019605359 RMS 0.005651165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013659348 RMS 0.001633429 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02471 -0.00469 0.00455 0.00540 0.00720 Eigenvalues --- 0.00769 0.00957 0.00979 0.01055 0.01123 Eigenvalues --- 0.01164 0.01229 0.01268 0.01383 0.01534 Eigenvalues --- 0.01687 0.01791 0.02041 0.02623 0.03198 Eigenvalues --- 0.03636 0.04659 0.04848 0.05083 0.06026 Eigenvalues --- 0.06578 0.07087 0.09591 0.17515 0.21151 Eigenvalues --- 0.24479 0.26530 0.28415 0.28985 0.31339 Eigenvalues --- 0.31896 0.32725 0.33747 0.37815 0.39989 Eigenvalues --- 0.40552 0.40992 Eigenvectors required to have negative eigenvalues: R18 R20 R4 R23 R9 1 0.35878 0.26408 -0.23408 0.22346 -0.19782 R6 R11 D92 A28 D19 1 -0.15950 -0.14096 -0.12724 -0.12589 0.12438 RFO step: Lambda0=3.688280747D-05 Lambda=-5.59548619D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.02161351 RMS(Int)= 0.00087389 Iteration 2 RMS(Cart)= 0.00048927 RMS(Int)= 0.00049291 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00049291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03447 0.00027 0.00000 -0.00162 -0.00157 2.03289 R2 2.03314 -0.00003 0.00000 -0.00029 -0.00054 2.03259 R3 2.62825 -0.00033 0.00000 0.01056 0.01070 2.63895 R4 3.78982 0.00073 0.00000 -0.08028 -0.08012 3.70971 R5 4.53901 -0.00037 0.00000 -0.01874 -0.01875 4.52026 R6 4.61684 0.00037 0.00000 -0.08315 -0.08288 4.53395 R7 4.54422 -0.00076 0.00000 -0.03050 -0.03070 4.51352 R8 5.27772 0.00214 0.00000 0.01188 0.01147 5.28919 R9 4.61132 0.00070 0.00000 -0.07705 -0.07656 4.53475 R10 2.03309 0.00047 0.00000 0.00075 0.00075 2.03383 R11 2.59178 0.01366 0.00000 0.06178 0.06205 2.65383 R12 5.05400 -0.00085 0.00000 -0.05304 -0.05293 5.00107 R13 5.29848 -0.00189 0.00000 -0.02057 -0.02035 5.27813 R14 5.24019 0.00141 0.00000 0.11244 0.11263 5.35282 R15 2.03056 -0.00026 0.00000 0.00070 0.00074 2.03131 R16 2.03459 -0.00179 0.00000 -0.00326 -0.00341 2.03119 R17 5.05483 -0.00233 0.00000 -0.01138 -0.01237 5.04246 R18 3.78133 0.00049 0.00000 -0.04304 -0.04306 3.73827 R19 4.51874 -0.00033 0.00000 0.01838 0.01846 4.53720 R20 4.61112 -0.00123 0.00000 -0.07623 -0.07695 4.53417 R21 5.26855 -0.00085 0.00000 0.06361 0.06224 5.33080 R22 4.52160 -0.00013 0.00000 -0.03323 -0.03187 4.48973 R23 4.60987 0.00197 0.00000 -0.05345 -0.05307 4.55679 R24 2.03126 0.00021 0.00000 0.00346 0.00363 2.03489 R25 2.03347 0.00015 0.00000 0.00069 0.00057 2.03404 R26 2.62178 0.00261 0.00000 0.01807 0.01854 2.64032 R27 2.03247 -0.00007 0.00000 0.00151 0.00151 2.03398 R28 2.67017 -0.01210 0.00000 -0.07466 -0.07404 2.59613 R29 2.03369 0.00089 0.00000 0.00173 0.00113 2.03482 R30 2.03359 0.00100 0.00000 0.00142 0.00220 2.03578 A1 1.98352 -0.00001 0.00000 -0.01377 -0.01347 1.97005 A2 2.06047 0.00109 0.00000 0.01032 0.00978 2.07025 A3 2.16435 -0.00085 0.00000 0.02589 0.02570 2.19005 A4 1.45707 -0.00091 0.00000 0.01927 0.01921 1.47628 A5 2.07559 -0.00017 0.00000 -0.01234 -0.01262 2.06297 A6 1.48683 -0.00022 0.00000 -0.00019 -0.00006 1.48677 A7 1.51852 -0.00003 0.00000 -0.01162 -0.01146 1.50707 A8 2.23418 -0.00062 0.00000 0.01465 0.01448 2.24866 A9 0.75995 -0.00003 0.00000 0.00749 0.00737 0.76732 A10 1.25794 0.00085 0.00000 -0.01557 -0.01535 1.24259 A11 2.05826 0.00036 0.00000 -0.00965 -0.01060 2.04766 A12 2.10287 -0.00173 0.00000 -0.01068 -0.01152 2.09135 A13 1.86553 -0.00161 0.00000 -0.03561 -0.03610 1.82943 A14 2.05833 0.00121 0.00000 -0.00489 -0.00571 2.05262 A15 1.89577 0.00009 0.00000 -0.04012 -0.04018 1.85559 A16 1.50395 -0.00010 0.00000 -0.04271 -0.04274 1.46121 A17 1.49133 0.00178 0.00000 0.00253 0.00190 1.49323 A18 1.67990 -0.00174 0.00000 -0.01047 -0.01107 1.66884 A19 1.86388 -0.00108 0.00000 -0.02047 -0.02101 1.84287 A20 1.04545 -0.00207 0.00000 -0.02103 -0.02105 1.02440 A21 0.95920 -0.00115 0.00000 -0.01524 -0.01516 0.94404 A22 2.07446 0.00004 0.00000 0.00460 0.00472 2.07918 A23 2.07192 0.00037 0.00000 -0.00798 -0.00827 2.06364 A24 1.46768 -0.00049 0.00000 0.00270 0.00303 1.47070 A25 1.78610 -0.00226 0.00000 0.01202 0.01085 1.79695 A26 2.23420 -0.00175 0.00000 0.02175 0.02053 2.25473 A27 1.97612 0.00021 0.00000 -0.00105 -0.00081 1.97531 A28 2.16058 0.00012 0.00000 -0.00447 -0.00489 2.15569 A29 1.45121 0.00016 0.00000 -0.02039 -0.02002 1.43119 A30 2.29781 -0.00124 0.00000 -0.02932 -0.03005 2.26776 A31 1.49373 0.00148 0.00000 -0.02299 -0.02272 1.47101 A32 1.51639 0.00070 0.00000 0.00406 0.00499 1.52138 A33 0.86947 -0.00234 0.00000 -0.02254 -0.02252 0.84695 A34 0.86272 -0.00172 0.00000 -0.00708 -0.00678 0.85594 A35 0.76382 0.00044 0.00000 0.00468 0.00436 0.76818 A36 1.78104 0.00069 0.00000 0.01873 0.01854 1.79959 A37 0.76188 0.00004 0.00000 0.00561 0.00561 0.76749 A38 0.85574 0.00044 0.00000 0.01320 0.01320 0.86894 A39 2.16240 -0.00053 0.00000 0.03156 0.03155 2.19395 A40 1.49158 -0.00037 0.00000 -0.00594 -0.00582 1.48576 A41 0.85471 -0.00007 0.00000 0.01062 0.01060 0.86531 A42 1.45298 -0.00076 0.00000 0.02663 0.02650 1.47949 A43 1.52112 -0.00022 0.00000 -0.01476 -0.01471 1.50641 A44 2.22921 0.00060 0.00000 0.02732 0.02709 2.25629 A45 2.28665 -0.00010 0.00000 0.00189 0.00185 2.28850 A46 1.46323 0.00071 0.00000 0.02461 0.02466 1.48788 A47 1.97861 -0.00039 0.00000 -0.00958 -0.00981 1.96879 A48 2.07297 0.00045 0.00000 -0.00579 -0.00637 2.06660 A49 2.07090 0.00003 0.00000 -0.00965 -0.00977 2.06113 A50 1.02959 0.00144 0.00000 0.01574 0.01567 1.04526 A51 0.94756 0.00158 0.00000 0.02025 0.02035 0.96790 A52 1.50594 0.00040 0.00000 -0.04015 -0.04036 1.46559 A53 1.84868 0.00136 0.00000 -0.00096 -0.00190 1.84679 A54 1.67238 0.00152 0.00000 -0.01679 -0.01683 1.65555 A55 1.89487 -0.00060 0.00000 -0.00763 -0.00784 1.88703 A56 1.85751 0.00112 0.00000 -0.01030 -0.01051 1.84700 A57 1.50148 -0.00063 0.00000 -0.00519 -0.00474 1.49673 A58 2.06512 -0.00047 0.00000 -0.02051 -0.02122 2.04389 A59 2.09150 0.00139 0.00000 -0.00069 -0.00208 2.08943 A60 2.06123 -0.00067 0.00000 -0.00069 -0.00070 2.06053 A61 0.76146 -0.00052 0.00000 0.00693 0.00687 0.76834 A62 2.15662 -0.00070 0.00000 0.03298 0.03249 2.18910 A63 1.49302 -0.00058 0.00000 -0.04134 -0.04179 1.45123 A64 2.22502 0.00203 0.00000 0.04363 0.04325 2.26827 A65 1.45084 -0.00008 0.00000 0.01018 0.01032 1.46115 A66 1.51718 -0.00137 0.00000 -0.00778 -0.00756 1.50962 A67 2.07308 -0.00106 0.00000 -0.02686 -0.02766 2.04542 A68 2.07328 0.00085 0.00000 0.00381 0.00388 2.07716 A69 1.98302 -0.00028 0.00000 -0.00591 -0.00656 1.97646 A70 1.26620 0.00197 0.00000 -0.03766 -0.03842 1.22778 D1 -2.32055 0.00026 0.00000 -0.00654 -0.00655 -2.32709 D2 1.40980 -0.00113 0.00000 0.02337 0.02373 1.43353 D3 -0.56368 -0.00053 0.00000 -0.00255 -0.00260 -0.56629 D4 -0.85738 -0.00018 0.00000 -0.00840 -0.00857 -0.86594 D5 2.85863 0.00102 0.00000 0.01947 0.01907 2.87769 D6 -0.66649 0.00084 0.00000 -0.05426 -0.05436 -0.72085 D7 -1.78667 0.00236 0.00000 -0.00046 -0.00155 -1.78822 D8 0.33722 -0.00053 0.00000 0.05090 0.05067 0.38789 D9 3.09528 -0.00071 0.00000 -0.02283 -0.02276 3.07252 D10 1.97511 0.00081 0.00000 0.03096 0.03005 2.00516 D11 -1.59764 0.00024 0.00000 0.06879 0.06896 -1.52868 D12 1.16042 0.00006 0.00000 -0.00494 -0.00447 1.15595 D13 0.04025 0.00158 0.00000 0.04886 0.04834 0.08858 D14 -1.19394 -0.00164 0.00000 0.00037 0.00042 -1.19352 D15 -1.65668 -0.00126 0.00000 0.00903 0.00905 -1.64763 D16 3.09452 -0.00015 0.00000 -0.01261 -0.01212 3.08240 D17 -1.12596 -0.00062 0.00000 -0.02500 -0.02411 -1.15007 D18 0.65290 -0.00015 0.00000 0.07493 0.07494 0.72784 D19 -3.10641 0.00100 0.00000 0.06693 0.06718 -3.03924 D20 -0.75294 -0.00068 0.00000 0.03014 0.02999 -0.72295 D21 -1.19597 0.00158 0.00000 0.06200 0.06160 -1.13436 D22 -1.17866 0.00094 0.00000 0.08396 0.08434 -1.09432 D23 -2.87223 -0.00051 0.00000 0.00018 0.00026 -2.87198 D24 -0.34836 0.00064 0.00000 -0.00782 -0.00751 -0.35587 D25 2.00511 -0.00104 0.00000 -0.04461 -0.04470 1.96042 D26 1.56208 0.00122 0.00000 -0.01275 -0.01308 1.54900 D27 1.57939 0.00058 0.00000 0.00921 0.00966 1.58905 D28 1.40491 0.00005 0.00000 0.05638 0.05647 1.46139 D29 -2.35440 0.00119 0.00000 0.04838 0.04871 -2.30569 D30 -0.00093 -0.00048 0.00000 0.01158 0.01152 0.01059 D31 -0.44396 0.00178 0.00000 0.04345 0.04313 -0.40082 D32 -0.42665 0.00113 0.00000 0.06541 0.06587 -0.36078 D33 1.75903 -0.00021 0.00000 0.06382 0.06362 1.82265 D34 -2.00028 0.00093 0.00000 0.05582 0.05585 -1.94443 D35 0.35319 -0.00074 0.00000 0.01902 0.01866 0.37186 D36 -0.08984 0.00152 0.00000 0.05089 0.05028 -0.03956 D37 -0.07253 0.00087 0.00000 0.07285 0.07302 0.00049 D38 2.46734 0.00022 0.00000 0.00892 0.00893 2.47627 D39 1.43714 0.00034 0.00000 0.01271 0.01260 1.44973 D40 2.00310 -0.00031 0.00000 -0.00947 -0.00955 1.99355 D41 -2.13256 0.00037 0.00000 0.00170 0.00175 -2.13080 D42 -1.68150 0.00078 0.00000 -0.01515 -0.01481 -1.69631 D43 -2.71171 0.00089 0.00000 -0.01136 -0.01114 -2.72285 D44 -2.14574 0.00025 0.00000 -0.03353 -0.03329 -2.17903 D45 0.00178 0.00093 0.00000 -0.02237 -0.02198 -0.02020 D46 -2.54149 0.00132 0.00000 0.02945 0.02934 -2.51215 D47 2.71149 0.00144 0.00000 0.03324 0.03301 2.74450 D48 -3.00573 0.00079 0.00000 0.01107 0.01086 -2.99487 D49 -0.85820 0.00147 0.00000 0.02224 0.02217 -0.83604 D50 -0.89881 -0.00049 0.00000 0.03219 0.03190 -0.86690 D51 1.13374 -0.00122 0.00000 -0.00619 -0.00538 1.12836 D52 -3.09291 -0.00041 0.00000 -0.01803 -0.01802 -3.11093 D53 1.19003 -0.00005 0.00000 0.02474 0.02477 1.21480 D54 1.64548 0.00088 0.00000 0.03504 0.03521 1.68070 D55 0.85458 -0.00079 0.00000 -0.01780 -0.01758 0.83700 D56 0.00178 0.00093 0.00000 -0.02235 -0.02182 -0.02004 D57 2.13983 0.00091 0.00000 -0.05537 -0.05513 2.08471 D58 3.01296 -0.00133 0.00000 -0.04015 -0.03940 2.97356 D59 2.16016 0.00039 0.00000 -0.04470 -0.04364 2.11652 D60 -1.98497 0.00037 0.00000 -0.07773 -0.07694 -2.06191 D61 2.53114 -0.00300 0.00000 0.02283 0.02297 2.55410 D62 1.67834 -0.00128 0.00000 0.01829 0.01872 1.69706 D63 -2.46679 -0.00130 0.00000 -0.01474 -0.01458 -2.48137 D64 -2.72969 -0.00044 0.00000 0.04366 0.04344 -2.68625 D65 2.70070 0.00128 0.00000 0.03911 0.03920 2.73990 D66 -1.44443 0.00126 0.00000 0.00608 0.00589 -1.43854 D67 -0.89124 0.00043 0.00000 -0.02958 -0.02898 -0.92022 D68 0.42910 -0.00031 0.00000 0.02623 0.02658 0.45568 D69 0.07421 -0.00067 0.00000 0.03461 0.03510 0.10931 D70 -1.57354 -0.00040 0.00000 0.05348 0.05333 -1.52020 D71 1.18066 0.00016 0.00000 -0.00880 -0.00895 1.17171 D72 0.40618 -0.00034 0.00000 0.03493 0.03563 0.44181 D73 0.05128 -0.00070 0.00000 0.04331 0.04415 0.09544 D74 -1.59646 -0.00043 0.00000 0.06218 0.06238 -1.53408 D75 1.15774 0.00013 0.00000 -0.00010 0.00010 1.15784 D76 -0.00091 -0.00048 0.00000 0.01144 0.01153 0.01062 D77 -0.35581 -0.00084 0.00000 0.01981 0.02006 -0.33576 D78 -2.00355 -0.00057 0.00000 0.03868 0.03828 -1.96527 D79 0.75064 -0.00001 0.00000 -0.02360 -0.02400 0.72665 D80 -1.42272 -0.00010 0.00000 -0.02013 -0.01978 -1.44250 D81 -1.77762 -0.00046 0.00000 -0.01176 -0.01126 -1.78887 D82 2.85782 -0.00019 0.00000 0.00711 0.00697 2.86480 D83 -0.67116 0.00037 0.00000 -0.05517 -0.05531 -0.72647 D84 2.33579 -0.00013 0.00000 0.02617 0.02622 2.36200 D85 1.98089 -0.00048 0.00000 0.03455 0.03474 2.01563 D86 0.33315 -0.00021 0.00000 0.05342 0.05297 0.38612 D87 3.08734 0.00035 0.00000 -0.00886 -0.00931 3.07803 D88 -0.06324 -0.00124 0.00000 0.05862 0.05990 -0.00335 D89 1.75938 -0.00080 0.00000 0.08192 0.08152 1.84089 D90 -1.98561 -0.00177 0.00000 0.02882 0.02865 -1.95695 D91 -1.17150 -0.00083 0.00000 0.07696 0.07854 -1.09296 D92 0.65112 -0.00039 0.00000 0.10027 0.10016 0.75128 D93 -3.09386 -0.00136 0.00000 0.04717 0.04730 -3.04656 D94 1.58355 -0.00023 0.00000 0.01049 0.01119 1.59474 D95 -2.87702 0.00021 0.00000 0.03380 0.03281 -2.84421 D96 -0.33881 -0.00076 0.00000 -0.01931 -0.02005 -0.35887 D97 0.55383 0.00187 0.00000 0.04476 0.04688 0.60071 D98 0.85519 0.00198 0.00000 0.00715 0.00673 0.86191 D99 -1.40118 -0.00006 0.00000 -0.04259 -0.04178 -1.44296 D100 2.31413 0.00048 0.00000 0.00418 0.00411 2.31824 Item Value Threshold Converged? Maximum Force 0.013659 0.000450 NO RMS Force 0.001633 0.000300 NO Maximum Displacement 0.088620 0.001800 NO RMS Displacement 0.021555 0.001200 NO Predicted change in Energy=-2.436343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952557 2.167299 -0.047370 2 1 0 -0.496871 1.260452 -0.404080 3 1 0 -2.024320 2.160350 -0.137893 4 6 0 -0.281416 3.375819 -0.245308 5 1 0 -0.846956 4.282127 -0.114529 6 6 0 1.108224 3.442537 -0.053896 7 1 0 1.725096 2.639004 -0.413423 8 1 0 1.585002 4.403653 -0.119130 9 6 0 -0.765128 1.883466 1.886031 10 1 0 -1.351402 2.711166 2.247601 11 1 0 -1.269904 0.938357 1.988671 12 6 0 0.618433 1.914736 2.078247 13 1 0 1.151693 0.987878 1.955506 14 6 0 1.306898 3.087280 1.881979 15 1 0 0.864853 3.988586 2.271466 16 1 0 2.382219 3.078879 1.946529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075762 0.000000 3 H 1.075602 1.792700 0.000000 4 C 1.396470 2.132230 2.127586 0.000000 5 H 2.118527 3.055637 2.426658 1.076259 0.000000 6 C 2.423446 2.731383 3.385837 1.404347 2.128690 7 H 2.743415 2.614886 3.789875 2.144119 3.066699 8 H 3.383140 3.780887 4.249702 2.134451 2.434997 9 C 1.963092 2.388454 2.399687 2.646450 3.124502 10 H 2.392020 3.141052 2.539055 2.793068 2.881327 11 H 2.399264 2.535070 2.566063 3.450940 3.972799 12 C 2.655192 2.798917 3.457709 2.888495 3.544034 13 H 3.135349 2.891315 3.980461 3.549598 4.373982 14 C 3.110287 3.437579 4.004510 2.670458 3.170614 15 H 3.463678 4.056545 4.182677 2.832591 2.951175 16 H 3.990907 4.137777 4.960454 3.462264 4.015388 6 7 8 9 10 6 C 0.000000 7 H 1.074921 0.000000 8 H 1.074857 1.794498 0.000000 9 C 3.115039 3.472685 3.986869 0.000000 10 H 3.446963 4.068304 4.133811 1.076819 0.000000 11 H 4.012292 4.199080 4.959999 1.076366 1.793471 12 C 2.668353 2.820937 3.457952 1.397199 2.131486 13 H 3.172528 2.943948 4.019874 2.116862 3.052954 14 C 1.978205 2.375861 2.411352 2.396346 2.709557 15 H 2.400981 3.125703 2.530977 2.690155 2.558155 16 H 2.399377 2.488910 2.580219 3.367264 3.763746 11 12 13 14 15 11 H 0.000000 12 C 2.127712 0.000000 13 H 2.422330 1.076335 0.000000 14 C 3.356957 1.373814 2.106415 0.000000 15 H 3.733773 2.097358 3.030900 1.076780 0.000000 16 H 4.233393 2.117432 2.426223 1.077290 1.798764 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 1.003932 -1.159572 0.269697 2 1 0 0.889661 -1.238975 1.336421 3 1 0 1.369577 -2.065545 -0.180232 4 6 0 1.419993 0.059570 -0.269485 5 1 0 1.766686 0.056483 -1.288371 6 6 0 0.899235 1.261393 0.237093 7 1 0 0.780083 1.373353 1.299507 8 1 0 1.162435 2.178393 -0.258036 9 6 0 -0.883382 -1.243553 -0.263894 10 1 0 -0.765903 -1.316890 -1.331770 11 1 0 -1.167213 -2.177507 0.189685 12 6 0 -1.415485 -0.065743 0.266950 13 1 0 -1.767874 -0.101261 1.283345 14 6 0 -1.017987 1.148860 -0.237133 15 1 0 -0.938762 1.235303 -1.307510 16 1 0 -1.366523 2.050920 0.237593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6003146 4.1131370 2.5004906 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 232.5989439489 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) = -231.617370428 A.U. after 14 cycles Convg = 0.7234D-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 -0.000997069 0.001471195 -0.002154330 2 1 0.001136529 0.000001085 0.002389695 3 1 -0.001089277 0.000218425 -0.000790922 4 6 0.012244573 -0.000082082 0.009517212 5 1 0.000480511 0.000547939 -0.002147997 6 6 -0.013407443 0.001706110 -0.007341560 7 1 -0.001156334 -0.001454204 0.001536197 8 1 0.000451893 0.001287889 -0.000926481 9 6 -0.001230708 -0.003364019 0.004540462 10 1 0.000587245 0.000618132 -0.003060895 11 1 -0.000325348 -0.000525183 0.000817445 12 6 -0.007046710 -0.015257318 -0.009624437 13 1 0.000323950 -0.000551078 0.001580246 14 6 0.009649344 0.013473092 0.009578509 15 1 0.000796676 0.002016430 -0.005260522 16 1 -0.000417832 -0.000106412 0.001347376 ------------------------------------------------------------------- Cartesian Forces: Max 0.015257318 RMS 0.005265354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011357588 RMS 0.001376409 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02558 -0.00207 0.00495 0.00655 0.00766 Eigenvalues --- 0.00858 0.00968 0.01007 0.01060 0.01120 Eigenvalues --- 0.01163 0.01224 0.01264 0.01399 0.01534 Eigenvalues --- 0.01721 0.01837 0.02032 0.02595 0.03169 Eigenvalues --- 0.03609 0.04577 0.04794 0.05021 0.05952 Eigenvalues --- 0.06490 0.06997 0.09459 0.17647 0.22878 Eigenvalues --- 0.25127 0.26691 0.28344 0.28906 0.31372 Eigenvalues --- 0.31849 0.32662 0.34034 0.37742 0.39958 Eigenvalues --- 0.40552 0.40921 Eigenvectors required to have negative eigenvalues: R18 R4 R20 R9 R23 1 0.33555 -0.25685 0.23721 -0.21708 0.19563 R6 D19 R11 R19 A28 1 -0.18245 0.14156 -0.13707 0.12450 -0.12401 RFO step: Lambda0=7.643655885D-05 Lambda=-3.42306731D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.02336498 RMS(Int)= 0.00095135 Iteration 2 RMS(Cart)= 0.00054817 RMS(Int)= 0.00051936 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00051936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03289 0.00008 0.00000 -0.00070 -0.00052 2.03237 R2 2.03259 0.00074 0.00000 0.00075 0.00066 2.03326 R3 2.63895 0.00046 0.00000 -0.00412 -0.00397 2.63497 R4 3.70971 -0.00018 0.00000 0.06522 0.06534 3.77505 R5 4.52026 -0.00061 0.00000 0.00335 0.00331 4.52357 R6 4.53395 0.00053 0.00000 0.07334 0.07354 4.60749 R7 4.51352 -0.00042 0.00000 0.01152 0.01151 4.52503 R8 5.28919 -0.00223 0.00000 0.02282 0.02275 5.31194 R9 4.53475 0.00036 0.00000 0.06344 0.06380 4.59855 R10 2.03383 -0.00005 0.00000 -0.00088 -0.00088 2.03295 R11 2.65383 -0.00881 0.00000 -0.01884 -0.01833 2.63550 R12 5.00107 0.00109 0.00000 0.05104 0.05088 5.05195 R13 5.27813 0.00034 0.00000 0.02614 0.02632 5.30445 R14 5.35282 -0.00109 0.00000 -0.11414 -0.11482 5.23800 R15 2.03131 0.00059 0.00000 -0.00272 -0.00236 2.02895 R16 2.03119 0.00220 0.00000 -0.00076 -0.00035 2.03084 R17 5.04246 0.00252 0.00000 0.01516 0.01424 5.05670 R18 3.73827 0.00082 0.00000 0.08476 0.08414 3.82240 R19 4.53720 -0.00058 0.00000 0.01312 0.01320 4.55040 R20 4.53417 0.00237 0.00000 0.09404 0.09359 4.62775 R21 5.33080 -0.00029 0.00000 -0.08516 -0.08555 5.24525 R22 4.48973 0.00045 0.00000 0.03648 0.03674 4.52647 R23 4.55679 -0.00046 0.00000 0.07978 0.07993 4.63672 R24 2.03489 0.00014 0.00000 -0.00316 -0.00293 2.03197 R25 2.03404 0.00020 0.00000 -0.00027 -0.00026 2.03377 R26 2.64032 0.00010 0.00000 -0.00676 -0.00651 2.63381 R27 2.03398 0.00045 0.00000 -0.00078 -0.00078 2.03320 R28 2.59613 0.01136 0.00000 -0.00810 -0.00690 2.58923 R29 2.03482 -0.00096 0.00000 -0.00482 -0.00445 2.03037 R30 2.03578 -0.00167 0.00000 -0.00228 -0.00159 2.03419 A1 1.97005 0.00015 0.00000 0.00759 0.00784 1.97788 A2 2.07025 -0.00090 0.00000 0.00164 0.00126 2.07151 A3 2.19005 0.00003 0.00000 -0.02839 -0.02860 2.16146 A4 1.47628 0.00001 0.00000 -0.03044 -0.03025 1.44604 A5 2.06297 0.00051 0.00000 0.00696 0.00671 2.06969 A6 1.48677 0.00034 0.00000 -0.00729 -0.00720 1.47956 A7 1.50707 -0.00004 0.00000 0.01701 0.01708 1.52415 A8 2.24866 0.00044 0.00000 -0.01034 -0.01078 2.23787 A9 0.76732 0.00025 0.00000 -0.00548 -0.00559 0.76173 A10 1.24259 0.00018 0.00000 0.00934 0.00926 1.25185 A11 2.04766 -0.00013 0.00000 0.01213 0.01131 2.05896 A12 2.09135 0.00192 0.00000 0.00400 0.00298 2.09433 A13 1.82943 0.00221 0.00000 0.01387 0.01327 1.84270 A14 2.05262 -0.00119 0.00000 0.01161 0.01123 2.06385 A15 1.85559 0.00053 0.00000 0.04111 0.04084 1.89643 A16 1.46121 0.00055 0.00000 0.04363 0.04342 1.50464 A17 1.49323 -0.00098 0.00000 0.00156 0.00152 1.49475 A18 1.66884 0.00188 0.00000 0.00637 0.00558 1.67441 A19 1.84287 0.00137 0.00000 0.02202 0.02126 1.86413 A20 1.02440 0.00253 0.00000 0.00243 0.00242 1.02682 A21 0.94404 0.00183 0.00000 0.00077 0.00080 0.94484 A22 2.07918 -0.00061 0.00000 0.00280 0.00228 2.08146 A23 2.06364 0.00019 0.00000 0.01669 0.01661 2.08025 A24 1.47070 -0.00008 0.00000 -0.00407 -0.00388 1.46682 A25 1.79695 0.00173 0.00000 -0.02689 -0.02761 1.76934 A26 2.25473 0.00089 0.00000 -0.03627 -0.03754 2.21718 A27 1.97531 0.00045 0.00000 0.00881 0.00823 1.98353 A28 2.15569 -0.00052 0.00000 -0.01418 -0.01576 2.13993 A29 1.43119 -0.00026 0.00000 0.01175 0.01209 1.44328 A30 2.26776 0.00119 0.00000 0.00646 0.00556 2.27331 A31 1.47101 -0.00143 0.00000 0.02901 0.02976 1.50077 A32 1.52138 -0.00059 0.00000 -0.01822 -0.01740 1.50397 A33 0.84695 0.00236 0.00000 -0.00251 -0.00229 0.84466 A34 0.85594 0.00135 0.00000 -0.00803 -0.00747 0.84848 A35 0.76818 -0.00054 0.00000 -0.00736 -0.00757 0.76061 A36 1.79959 -0.00084 0.00000 -0.00597 -0.00625 1.79334 A37 0.76749 0.00021 0.00000 -0.00471 -0.00471 0.76279 A38 0.86894 -0.00024 0.00000 -0.00759 -0.00759 0.86135 A39 2.19395 -0.00016 0.00000 -0.03319 -0.03333 2.16062 A40 1.48576 0.00043 0.00000 -0.00126 -0.00108 1.48468 A41 0.86531 0.00022 0.00000 -0.00965 -0.00959 0.85572 A42 1.47949 -0.00001 0.00000 -0.03501 -0.03502 1.44447 A43 1.50641 0.00014 0.00000 0.02193 0.02195 1.52836 A44 2.25629 -0.00070 0.00000 -0.01336 -0.01393 2.24237 A45 2.28850 0.00025 0.00000 0.00167 0.00143 2.28993 A46 1.48788 -0.00102 0.00000 -0.01910 -0.01908 1.46881 A47 1.96879 0.00067 0.00000 0.00782 0.00768 1.97647 A48 2.06660 -0.00055 0.00000 0.00449 0.00412 2.07072 A49 2.06113 0.00043 0.00000 0.00597 0.00610 2.06723 A50 1.04526 -0.00072 0.00000 -0.01124 -0.01136 1.03390 A51 0.96790 -0.00092 0.00000 -0.01185 -0.01186 0.95604 A52 1.46559 0.00013 0.00000 0.04577 0.04568 1.51127 A53 1.84679 -0.00014 0.00000 0.01472 0.01401 1.86080 A54 1.65555 -0.00080 0.00000 0.01766 0.01736 1.67291 A55 1.88703 0.00070 0.00000 0.00645 0.00609 1.89312 A56 1.84700 -0.00060 0.00000 0.00881 0.00789 1.85489 A57 1.49673 0.00059 0.00000 0.00152 0.00198 1.49871 A58 2.04389 0.00037 0.00000 0.01121 0.01052 2.05441 A59 2.08943 -0.00055 0.00000 0.01270 0.01134 2.10077 A60 2.06053 0.00048 0.00000 0.00262 0.00253 2.06306 A61 0.76834 0.00068 0.00000 -0.00891 -0.00889 0.75945 A62 2.18910 -0.00036 0.00000 -0.03111 -0.03249 2.15661 A63 1.45123 0.00101 0.00000 0.03875 0.03898 1.49022 A64 2.26827 -0.00253 0.00000 -0.03406 -0.03534 2.23293 A65 1.46115 -0.00094 0.00000 -0.00181 -0.00129 1.45987 A66 1.50962 0.00152 0.00000 -0.01097 -0.01054 1.49907 A67 2.04542 0.00171 0.00000 0.01014 0.00945 2.05487 A68 2.07716 -0.00080 0.00000 0.00970 0.01012 2.08729 A69 1.97646 0.00053 0.00000 0.01344 0.01221 1.98867 A70 1.22778 -0.00051 0.00000 0.05610 0.05566 1.28344 D1 -2.32709 -0.00030 0.00000 0.00510 0.00517 -2.32193 D2 1.43353 -0.00016 0.00000 -0.02206 -0.02198 1.41154 D3 -0.56629 0.00031 0.00000 -0.01473 -0.01436 -0.58065 D4 -0.86594 -0.00036 0.00000 0.00940 0.00936 -0.85658 D5 2.87769 -0.00042 0.00000 -0.01984 -0.01984 2.85785 D6 -0.72085 0.00066 0.00000 0.04828 0.04827 -0.67259 D7 -1.78822 -0.00043 0.00000 -0.00718 -0.00753 -1.79575 D8 0.38789 -0.00010 0.00000 -0.04852 -0.04867 0.33921 D9 3.07252 0.00097 0.00000 0.01960 0.01944 3.09196 D10 2.00516 -0.00012 0.00000 -0.03586 -0.03636 1.96879 D11 -1.52868 -0.00095 0.00000 -0.07321 -0.07277 -1.60145 D12 1.15595 0.00013 0.00000 -0.00508 -0.00466 1.15130 D13 0.08858 -0.00096 0.00000 -0.06055 -0.06045 0.02813 D14 -1.19352 0.00122 0.00000 -0.00261 -0.00288 -1.19640 D15 -1.64763 0.00090 0.00000 -0.01176 -0.01176 -1.65939 D16 3.08240 0.00018 0.00000 0.01672 0.01686 3.09926 D17 -1.15007 0.00071 0.00000 0.03195 0.03339 -1.11668 D18 0.72784 -0.00125 0.00000 -0.09643 -0.09617 0.63168 D19 -3.03924 -0.00104 0.00000 -0.04544 -0.04489 -3.08412 D20 -0.72295 0.00039 0.00000 -0.03435 -0.03460 -0.75755 D21 -1.13436 -0.00168 0.00000 -0.05270 -0.05279 -1.18715 D22 -1.09432 -0.00096 0.00000 -0.08846 -0.08726 -1.18158 D23 -2.87198 0.00011 0.00000 -0.02799 -0.02786 -2.89983 D24 -0.35587 0.00031 0.00000 0.02300 0.02342 -0.33245 D25 1.96042 0.00175 0.00000 0.03409 0.03371 1.99412 D26 1.54900 -0.00033 0.00000 0.01574 0.01552 1.56452 D27 1.58905 0.00040 0.00000 -0.02003 -0.01895 1.57010 D28 1.46139 -0.00127 0.00000 -0.08363 -0.08337 1.37801 D29 -2.30569 -0.00107 0.00000 -0.03264 -0.03209 -2.33779 D30 0.01059 0.00037 0.00000 -0.02155 -0.02181 -0.01122 D31 -0.40082 -0.00171 0.00000 -0.03990 -0.04000 -0.44082 D32 -0.36078 -0.00098 0.00000 -0.07566 -0.07447 -0.43524 D33 1.82265 -0.00092 0.00000 -0.09379 -0.09408 1.72856 D34 -1.94443 -0.00071 0.00000 -0.04280 -0.04281 -1.98724 D35 0.37186 0.00072 0.00000 -0.03170 -0.03252 0.33933 D36 -0.03956 -0.00135 0.00000 -0.05005 -0.05071 -0.09027 D37 0.00049 -0.00063 0.00000 -0.08582 -0.08518 -0.08469 D38 2.47627 -0.00012 0.00000 -0.01338 -0.01341 2.46286 D39 1.44973 -0.00042 0.00000 -0.01504 -0.01509 1.43464 D40 1.99355 -0.00005 0.00000 0.02367 0.02377 2.01732 D41 -2.13080 -0.00033 0.00000 0.01392 0.01422 -2.11659 D42 -1.69631 -0.00050 0.00000 0.01365 0.01411 -1.68221 D43 -2.72285 -0.00080 0.00000 0.01199 0.01242 -2.71042 D44 -2.17903 -0.00042 0.00000 0.05070 0.05129 -2.12775 D45 -0.02020 -0.00071 0.00000 0.04096 0.04173 0.02153 D46 -2.51215 -0.00053 0.00000 -0.03965 -0.03992 -2.55207 D47 2.74450 -0.00083 0.00000 -0.04131 -0.04160 2.70290 D48 -2.99487 -0.00046 0.00000 -0.00260 -0.00274 -2.99761 D49 -0.83604 -0.00074 0.00000 -0.01234 -0.01229 -0.84833 D50 -0.86690 0.00025 0.00000 -0.03864 -0.03906 -0.90596 D51 1.12836 0.00041 0.00000 0.01715 0.01799 1.14634 D52 -3.11093 0.00013 0.00000 0.03078 0.03085 -3.08008 D53 1.21480 -0.00035 0.00000 -0.01736 -0.01709 1.19771 D54 1.68070 -0.00122 0.00000 -0.02196 -0.02165 1.65904 D55 0.83700 0.00029 0.00000 0.01456 0.01484 0.85184 D56 -0.02004 -0.00069 0.00000 0.04050 0.04155 0.02151 D57 2.08471 -0.00043 0.00000 0.06223 0.06268 2.14739 D58 2.97356 0.00097 0.00000 0.03628 0.03639 3.00996 D59 2.11652 -0.00002 0.00000 0.06222 0.06310 2.17963 D60 -2.06191 0.00024 0.00000 0.08395 0.08423 -1.97768 D61 2.55410 0.00229 0.00000 -0.05079 -0.05079 2.50332 D62 1.69706 0.00131 0.00000 -0.02485 -0.02408 1.67299 D63 -2.48137 0.00156 0.00000 -0.00312 -0.00295 -2.48432 D64 -2.68625 -0.00034 0.00000 -0.05588 -0.05660 -2.74285 D65 2.73990 -0.00132 0.00000 -0.02994 -0.02989 2.71001 D66 -1.43854 -0.00106 0.00000 -0.00821 -0.00876 -1.44730 D67 -0.92022 -0.00025 0.00000 0.02602 0.02683 -0.89339 D68 0.45568 0.00006 0.00000 -0.03975 -0.03999 0.41569 D69 0.10931 0.00009 0.00000 -0.05130 -0.05125 0.05806 D70 -1.52020 -0.00039 0.00000 -0.06125 -0.06119 -1.58139 D71 1.17171 0.00043 0.00000 0.00221 0.00251 1.17422 D72 0.44181 0.00006 0.00000 -0.05882 -0.05876 0.38305 D73 0.09544 0.00010 0.00000 -0.07036 -0.07002 0.02542 D74 -1.53408 -0.00039 0.00000 -0.08032 -0.07996 -1.61404 D75 1.15784 0.00044 0.00000 -0.01686 -0.01627 1.14157 D76 0.01062 0.00033 0.00000 -0.02163 -0.02184 -0.01122 D77 -0.33576 0.00036 0.00000 -0.03317 -0.03309 -0.36885 D78 -1.96527 -0.00012 0.00000 -0.04312 -0.04303 -2.00831 D79 0.72665 0.00070 0.00000 0.02034 0.02066 0.74731 D80 -1.44250 0.00124 0.00000 0.00151 0.00130 -1.44120 D81 -1.78887 0.00127 0.00000 -0.01004 -0.00995 -1.79883 D82 2.86480 0.00079 0.00000 -0.01999 -0.01989 2.84490 D83 -0.72647 0.00161 0.00000 0.04347 0.04380 -0.68267 D84 2.36200 0.00013 0.00000 -0.02993 -0.03032 2.33168 D85 2.01563 0.00016 0.00000 -0.04147 -0.04158 1.97405 D86 0.38612 -0.00032 0.00000 -0.05143 -0.05152 0.33460 D87 3.07803 0.00050 0.00000 0.01203 0.01217 3.09021 D88 -0.00335 0.00046 0.00000 -0.07823 -0.07758 -0.08093 D89 1.84089 -0.00118 0.00000 -0.09686 -0.09701 1.74388 D90 -1.95695 0.00128 0.00000 -0.03970 -0.03979 -1.99675 D91 -1.09296 -0.00012 0.00000 -0.08212 -0.08121 -1.17417 D92 0.75128 -0.00176 0.00000 -0.10075 -0.10064 0.65064 D93 -3.04656 0.00071 0.00000 -0.04359 -0.04342 -3.08998 D94 1.59474 0.00068 0.00000 -0.01586 -0.01517 1.57957 D95 -2.84421 -0.00096 0.00000 -0.03449 -0.03460 -2.87880 D96 -0.35887 0.00150 0.00000 0.02268 0.02262 -0.33624 D97 0.60071 -0.00158 0.00000 -0.06051 -0.05872 0.54199 D98 0.86191 -0.00118 0.00000 0.00020 -0.00115 0.86076 D99 -1.44296 0.00179 0.00000 0.03784 0.03799 -1.40497 D100 2.31824 -0.00001 0.00000 -0.01482 -0.01539 2.30285 Item Value Threshold Converged? Maximum Force 0.011358 0.000450 NO RMS Force 0.001376 0.000300 NO Maximum Displacement 0.094374 0.001800 NO RMS Displacement 0.023470 0.001200 NO Predicted change in Energy=-1.969794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967077 2.195816 -0.057527 2 1 0 -0.520210 1.285771 -0.416412 3 1 0 -2.040167 2.203140 -0.135626 4 6 0 -0.277207 3.394804 -0.232942 5 1 0 -0.825847 4.313496 -0.121920 6 6 0 1.108506 3.430810 -0.079496 7 1 0 1.694135 2.590472 -0.401432 8 1 0 1.621033 4.371515 -0.165010 9 6 0 -0.751460 1.852516 1.898575 10 1 0 -1.350973 2.669936 2.257203 11 1 0 -1.238814 0.897138 1.988034 12 6 0 0.630353 1.911561 2.070770 13 1 0 1.186448 0.995851 1.971578 14 6 0 1.298847 3.096211 1.906264 15 1 0 0.814913 3.994392 2.243107 16 1 0 2.371386 3.118161 1.995234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075485 0.000000 3 H 1.075953 1.797408 0.000000 4 C 1.394368 2.130899 2.130155 0.000000 5 H 2.123362 3.057329 2.434823 1.075791 0.000000 6 C 2.415313 2.714299 3.380009 1.394648 2.126654 7 H 2.712208 2.570174 3.763733 2.135774 3.065493 8 H 3.382829 3.764298 4.255243 2.135859 2.447947 9 C 1.997668 2.394543 2.433449 2.673375 3.185021 10 H 2.393772 3.123187 2.533479 2.806997 2.938924 11 H 2.438181 2.539446 2.618729 3.477896 4.036577 12 C 2.676235 2.810958 3.476331 2.886306 3.563383 13 H 3.192938 2.949446 4.038428 3.571718 4.408950 14 C 3.130751 3.461428 4.014462 2.673819 3.179566 15 H 3.421007 4.023956 4.125341 2.771832 2.896079 16 H 4.026150 4.187483 4.983937 3.472225 4.016649 6 7 8 9 10 6 C 0.000000 7 H 1.073672 0.000000 8 H 1.074673 1.798153 0.000000 9 C 3.140581 3.437375 4.028953 0.000000 10 H 3.476798 4.043184 4.194676 1.075270 0.000000 11 H 4.025430 4.144770 4.988549 1.076226 1.796621 12 C 2.675890 2.775668 3.468650 1.393752 2.129681 13 H 3.184651 2.903746 4.018580 2.120069 3.053301 14 C 2.022728 2.395305 2.453647 2.398040 2.706735 15 H 2.407967 3.120515 2.567310 2.675792 2.538788 16 H 2.448901 2.545806 2.607792 3.370960 3.758389 11 12 13 14 15 11 H 0.000000 12 C 2.128306 0.000000 13 H 2.427326 1.075922 0.000000 14 C 3.358918 1.370161 2.104380 0.000000 15 H 3.725029 2.098082 3.033648 1.074423 0.000000 16 H 4.238696 2.119619 2.430810 1.076447 1.803284 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959367 -1.213442 0.250406 2 1 0 0.838616 -1.295642 1.315925 3 1 0 1.270088 -2.132290 -0.215259 4 6 0 1.417782 -0.008258 -0.280301 5 1 0 1.787124 -0.009920 -1.290702 6 6 0 0.986467 1.201687 0.262879 7 1 0 0.828136 1.274503 1.322313 8 1 0 1.305661 2.122727 -0.189586 9 6 0 -0.976361 -1.197212 -0.242923 10 1 0 -0.856602 -1.293554 -1.307151 11 1 0 -1.310229 -2.104101 0.230731 12 6 0 -1.414946 0.021218 0.272459 13 1 0 -1.795445 0.030850 1.278807 14 6 0 -0.967024 1.200736 -0.261810 15 1 0 -0.822738 1.244941 -1.325583 16 1 0 -1.276319 2.134109 0.176242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6076047 4.0438123 2.4796672 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 232.0526712653 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) = -231.618821448 A.U. after 13 cycles Convg = 0.1372D-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 -0.000894145 -0.001593926 0.002988000 2 1 0.000507024 0.000377179 0.001065102 3 1 -0.000375232 0.000099582 -0.000576597 4 6 0.009644620 -0.000487836 0.003413751 5 1 0.000520521 0.000329370 -0.000870399 6 6 -0.009831779 0.001702523 -0.004726181 7 1 -0.000581926 -0.000890074 0.000355666 8 1 -0.000001518 0.001142001 0.000056876 9 6 -0.003416445 -0.000816743 -0.001741589 10 1 0.000289003 0.000596116 -0.001209771 11 1 -0.000222952 -0.000167776 0.000358540 12 6 -0.003861939 -0.013896465 -0.003877684 13 1 -0.000000696 -0.000613056 0.000469847 14 6 0.007230852 0.012093321 0.006873722 15 1 0.001357129 0.002166150 -0.002596308 16 1 -0.000362515 -0.000040365 0.000017025 ------------------------------------------------------------------- Cartesian Forces: Max 0.013896465 RMS 0.003939985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010044325 RMS 0.001148704 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03279 0.00043 0.00479 0.00691 0.00770 Eigenvalues --- 0.00795 0.00957 0.00986 0.01064 0.01136 Eigenvalues --- 0.01156 0.01228 0.01270 0.01386 0.01537 Eigenvalues --- 0.01721 0.01826 0.02046 0.02606 0.03240 Eigenvalues --- 0.03637 0.04700 0.04853 0.05105 0.06063 Eigenvalues --- 0.06585 0.07083 0.09606 0.18102 0.23479 Eigenvalues --- 0.25928 0.27978 0.28814 0.30044 0.31639 Eigenvalues --- 0.31989 0.32892 0.35471 0.38212 0.40048 Eigenvalues --- 0.40555 0.41031 Eigenvectors required to have negative eigenvalues: R18 R4 R20 R9 R23 1 -0.34506 0.26250 -0.23482 0.21594 -0.18677 R6 R19 D19 R11 A28 1 0.18655 -0.15886 -0.15012 0.13566 0.13171 RFO step: Lambda0=1.527050905D-04 Lambda=-1.21542143D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01105640 RMS(Int)= 0.00022331 Iteration 2 RMS(Cart)= 0.00012607 RMS(Int)= 0.00013568 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03237 -0.00014 0.00000 -0.00347 -0.00323 2.02914 R2 2.03326 0.00054 0.00000 -0.00045 -0.00031 2.03294 R3 2.63497 0.00131 0.00000 -0.00698 -0.00672 2.62826 R4 3.77505 -0.00117 0.00000 0.04117 0.04104 3.81609 R5 4.52357 -0.00058 0.00000 -0.00016 -0.00018 4.52339 R6 4.60749 -0.00050 0.00000 0.03560 0.03562 4.64312 R7 4.52503 -0.00077 0.00000 -0.00750 -0.00744 4.51759 R8 5.31194 -0.00122 0.00000 -0.06600 -0.06616 5.24578 R9 4.59855 -0.00052 0.00000 0.04633 0.04621 4.64476 R10 2.03295 -0.00007 0.00000 0.00013 0.00013 2.03308 R11 2.63550 -0.00667 0.00000 -0.01139 -0.01146 2.62404 R12 5.05195 0.00080 0.00000 0.01018 0.00993 5.06188 R13 5.30445 0.00071 0.00000 -0.04962 -0.04974 5.25472 R14 5.23800 0.00015 0.00000 0.01323 0.01347 5.25148 R15 2.02895 0.00066 0.00000 0.00049 0.00050 2.02945 R16 2.03084 0.00183 0.00000 0.00236 0.00241 2.03325 R17 5.05670 0.00237 0.00000 0.00920 0.00912 5.06582 R18 3.82240 0.00050 0.00000 0.00707 0.00706 3.82947 R19 4.55040 -0.00025 0.00000 -0.02388 -0.02381 4.52659 R20 4.62775 0.00145 0.00000 0.02612 0.02606 4.65381 R21 5.24525 0.00012 0.00000 0.00977 0.00985 5.25511 R22 4.52647 0.00061 0.00000 0.00391 0.00387 4.53034 R23 4.63672 -0.00076 0.00000 0.01637 0.01639 4.65311 R24 2.03197 0.00030 0.00000 -0.00256 -0.00243 2.02954 R25 2.03377 0.00035 0.00000 -0.00032 -0.00024 2.03353 R26 2.63381 0.00162 0.00000 -0.00544 -0.00550 2.62831 R27 2.03320 0.00048 0.00000 -0.00011 -0.00011 2.03309 R28 2.58923 0.01004 0.00000 0.03482 0.03491 2.62414 R29 2.03037 -0.00054 0.00000 -0.00086 -0.00080 2.02957 R30 2.03419 -0.00125 0.00000 -0.00120 -0.00112 2.03307 A1 1.97788 0.00030 0.00000 0.00692 0.00664 1.98452 A2 2.07151 -0.00089 0.00000 0.00392 0.00361 2.07512 A3 2.16146 0.00043 0.00000 -0.02137 -0.02160 2.13985 A4 1.44604 0.00026 0.00000 -0.01053 -0.01036 1.43568 A5 2.06969 0.00011 0.00000 0.00698 0.00709 2.07678 A6 1.47956 0.00029 0.00000 0.01629 0.01636 1.49593 A7 1.52415 0.00007 0.00000 -0.00352 -0.00347 1.52068 A8 2.23787 0.00058 0.00000 -0.01364 -0.01389 2.22399 A9 0.76173 0.00038 0.00000 -0.00166 -0.00174 0.75999 A10 1.25185 0.00009 0.00000 0.03160 0.03152 1.28337 A11 2.05896 -0.00015 0.00000 0.00376 0.00356 2.06253 A12 2.09433 0.00157 0.00000 0.00765 0.00745 2.10178 A13 1.84270 0.00174 0.00000 0.02025 0.02012 1.86282 A14 2.06385 -0.00114 0.00000 0.00040 0.00025 2.06410 A15 1.89643 0.00026 0.00000 0.01283 0.01271 1.90914 A16 1.50464 0.00027 0.00000 0.01062 0.01070 1.51533 A17 1.49475 -0.00100 0.00000 0.02214 0.02212 1.51687 A18 1.67441 0.00170 0.00000 0.00534 0.00526 1.67967 A19 1.86413 0.00119 0.00000 0.00222 0.00202 1.86615 A20 1.02682 0.00233 0.00000 0.00906 0.00899 1.03581 A21 0.94484 0.00168 0.00000 0.00995 0.00992 0.95476 A22 2.08146 -0.00051 0.00000 -0.00639 -0.00639 2.07506 A23 2.08025 0.00010 0.00000 -0.00247 -0.00244 2.07781 A24 1.46682 -0.00001 0.00000 -0.00392 -0.00397 1.46285 A25 1.76934 0.00142 0.00000 0.00833 0.00837 1.77771 A26 2.21718 0.00088 0.00000 0.00416 0.00404 2.22122 A27 1.98353 0.00041 0.00000 0.00219 0.00207 1.98561 A28 2.13993 -0.00023 0.00000 0.00054 0.00030 2.14023 A29 1.44328 -0.00020 0.00000 -0.00690 -0.00686 1.43642 A30 2.27331 0.00091 0.00000 0.01309 0.01303 2.28634 A31 1.50077 -0.00143 0.00000 -0.00693 -0.00690 1.49387 A32 1.50397 -0.00058 0.00000 0.01561 0.01558 1.51955 A33 0.84466 0.00207 0.00000 0.01285 0.01287 0.85752 A34 0.84848 0.00125 0.00000 0.00158 0.00158 0.85006 A35 0.76061 -0.00036 0.00000 -0.00115 -0.00118 0.75943 A36 1.79334 -0.00055 0.00000 -0.01509 -0.01517 1.77817 A37 0.76279 0.00027 0.00000 -0.00260 -0.00267 0.76011 A38 0.86135 -0.00004 0.00000 -0.00175 -0.00172 0.85963 A39 2.16062 0.00030 0.00000 -0.01646 -0.01677 2.14384 A40 1.48468 0.00031 0.00000 0.00930 0.00950 1.49418 A41 0.85572 0.00034 0.00000 -0.00423 -0.00409 0.85162 A42 1.44447 0.00030 0.00000 -0.00536 -0.00530 1.43916 A43 1.52836 0.00012 0.00000 -0.00873 -0.00859 1.51978 A44 2.24237 -0.00038 0.00000 -0.01976 -0.01991 2.22246 A45 2.28993 0.00033 0.00000 -0.00126 -0.00132 2.28861 A46 1.46881 -0.00077 0.00000 -0.00523 -0.00520 1.46360 A47 1.97647 0.00058 0.00000 0.00831 0.00802 1.98449 A48 2.07072 -0.00066 0.00000 0.00496 0.00459 2.07531 A49 2.06723 0.00020 0.00000 0.00905 0.00896 2.07619 A50 1.03390 -0.00043 0.00000 0.00306 0.00306 1.03696 A51 0.95604 -0.00052 0.00000 -0.00015 -0.00013 0.95592 A52 1.51127 0.00004 0.00000 0.00209 0.00210 1.51337 A53 1.86080 -0.00016 0.00000 0.00698 0.00681 1.86761 A54 1.67291 -0.00091 0.00000 0.00431 0.00415 1.67706 A55 1.89312 0.00060 0.00000 0.01570 0.01565 1.90877 A56 1.85489 -0.00069 0.00000 0.00934 0.00921 1.86411 A57 1.49871 0.00052 0.00000 0.01636 0.01630 1.51501 A58 2.05441 0.00028 0.00000 0.00869 0.00864 2.06305 A59 2.10077 -0.00077 0.00000 0.00128 0.00102 2.10179 A60 2.06306 0.00053 0.00000 0.00058 0.00043 2.06349 A61 0.75945 0.00062 0.00000 -0.00072 -0.00074 0.75871 A62 2.15661 -0.00016 0.00000 -0.01915 -0.01917 2.13744 A63 1.49022 0.00052 0.00000 0.00387 0.00389 1.49410 A64 2.23293 -0.00190 0.00000 -0.01243 -0.01244 2.22050 A65 1.45987 -0.00075 0.00000 -0.02523 -0.02508 1.43478 A66 1.49907 0.00104 0.00000 0.02086 0.02085 1.51993 A67 2.05487 0.00139 0.00000 0.01954 0.01942 2.07429 A68 2.08729 -0.00072 0.00000 -0.00907 -0.00912 2.07817 A69 1.98867 0.00040 0.00000 -0.00125 -0.00117 1.98750 A70 1.28344 -0.00066 0.00000 0.00129 0.00115 1.28459 D1 -2.32193 -0.00076 0.00000 0.00799 0.00805 -2.31388 D2 1.41154 -0.00004 0.00000 -0.02310 -0.02323 1.38832 D3 -0.58065 0.00008 0.00000 0.02297 0.02249 -0.55816 D4 -0.85658 -0.00062 0.00000 -0.00178 -0.00167 -0.85824 D5 2.85785 -0.00042 0.00000 0.01396 0.01392 2.87177 D6 -0.67259 0.00011 0.00000 0.04729 0.04733 -0.62526 D7 -1.79575 -0.00069 0.00000 0.05222 0.05245 -1.74330 D8 0.33921 0.00030 0.00000 -0.01867 -0.01878 0.32044 D9 3.09196 0.00083 0.00000 0.01466 0.01463 3.10659 D10 1.96879 0.00003 0.00000 0.01959 0.01975 1.98855 D11 -1.60145 -0.00043 0.00000 -0.00845 -0.00851 -1.60996 D12 1.15130 0.00010 0.00000 0.02489 0.02490 1.17619 D13 0.02813 -0.00070 0.00000 0.02982 0.03002 0.05815 D14 -1.19640 0.00084 0.00000 0.01277 0.01267 -1.18373 D15 -1.65939 0.00063 0.00000 0.01476 0.01468 -1.64471 D16 3.09926 0.00000 0.00000 -0.00380 -0.00380 3.09546 D17 -1.11668 0.00055 0.00000 -0.00189 -0.00203 -1.11871 D18 0.63168 -0.00067 0.00000 -0.00413 -0.00417 0.62751 D19 -3.08412 -0.00055 0.00000 -0.01607 -0.01610 -3.10023 D20 -0.75755 0.00058 0.00000 -0.00383 -0.00397 -0.76152 D21 -1.18715 -0.00125 0.00000 -0.00524 -0.00523 -1.19239 D22 -1.18158 -0.00057 0.00000 0.00866 0.00866 -1.17292 D23 -2.89983 0.00008 0.00000 0.03004 0.03000 -2.86984 D24 -0.33245 0.00020 0.00000 0.01810 0.01806 -0.31438 D25 1.99412 0.00133 0.00000 0.03033 0.03020 2.02432 D26 1.56452 -0.00050 0.00000 0.02893 0.02893 1.59345 D27 1.57010 0.00017 0.00000 0.04283 0.04282 1.61292 D28 1.37801 -0.00091 0.00000 0.01118 0.01131 1.38932 D29 -2.33779 -0.00079 0.00000 -0.00076 -0.00063 -2.33841 D30 -0.01122 0.00034 0.00000 0.01148 0.01151 0.00030 D31 -0.44082 -0.00149 0.00000 0.01007 0.01024 -0.43057 D32 -0.43524 -0.00082 0.00000 0.02397 0.02414 -0.41111 D33 1.72856 -0.00052 0.00000 0.01603 0.01604 1.74460 D34 -1.98724 -0.00040 0.00000 0.00409 0.00410 -1.98313 D35 0.33933 0.00073 0.00000 0.01633 0.01624 0.35558 D36 -0.09027 -0.00110 0.00000 0.01492 0.01497 -0.07529 D37 -0.08469 -0.00043 0.00000 0.02882 0.02886 -0.05583 D38 2.46286 -0.00012 0.00000 -0.00047 -0.00055 2.46231 D39 1.43464 -0.00035 0.00000 0.00029 0.00040 1.43504 D40 2.01732 0.00005 0.00000 -0.03625 -0.03621 1.98111 D41 -2.11659 -0.00027 0.00000 -0.02923 -0.02933 -2.14591 D42 -1.68221 -0.00050 0.00000 0.00681 0.00667 -1.67554 D43 -2.71042 -0.00073 0.00000 0.00757 0.00762 -2.70280 D44 -2.12775 -0.00033 0.00000 -0.02897 -0.02898 -2.15673 D45 0.02153 -0.00065 0.00000 -0.02195 -0.02210 -0.00057 D46 -2.55207 -0.00035 0.00000 0.02349 0.02344 -2.52862 D47 2.70290 -0.00058 0.00000 0.02425 0.02439 2.72729 D48 -2.99761 -0.00018 0.00000 -0.01229 -0.01221 -3.00982 D49 -0.84833 -0.00050 0.00000 -0.00527 -0.00533 -0.85366 D50 -0.90596 0.00059 0.00000 0.00515 0.00524 -0.90072 D51 1.14634 0.00043 0.00000 -0.02671 -0.02713 1.11921 D52 -3.08008 0.00010 0.00000 -0.01547 -0.01527 -3.09535 D53 1.19771 -0.00008 0.00000 -0.01232 -0.01234 1.18537 D54 1.65904 -0.00086 0.00000 -0.01206 -0.01219 1.64685 D55 0.85184 0.00004 0.00000 0.00173 0.00168 0.85352 D56 0.02151 -0.00066 0.00000 -0.02193 -0.02208 -0.00057 D57 2.14739 -0.00057 0.00000 -0.00523 -0.00521 2.14218 D58 3.00996 0.00056 0.00000 0.00033 0.00024 3.01020 D59 2.17963 -0.00014 0.00000 -0.02333 -0.02352 2.15611 D60 -1.97768 -0.00004 0.00000 -0.00663 -0.00665 -1.98433 D61 2.50332 0.00184 0.00000 0.02627 0.02629 2.52961 D62 1.67299 0.00114 0.00000 0.00261 0.00253 1.67552 D63 -2.48432 0.00124 0.00000 0.01931 0.01940 -2.46492 D64 -2.74285 -0.00035 0.00000 0.01741 0.01738 -2.72547 D65 2.71001 -0.00105 0.00000 -0.00625 -0.00639 2.70362 D66 -1.44730 -0.00095 0.00000 0.01045 0.01049 -1.43681 D67 -0.89339 -0.00012 0.00000 -0.01082 -0.01081 -0.90420 D68 0.41569 0.00037 0.00000 0.01699 0.01704 0.43273 D69 0.05806 0.00045 0.00000 0.01989 0.02001 0.07807 D70 -1.58139 0.00012 0.00000 -0.00732 -0.00736 -1.58875 D71 1.17422 0.00035 0.00000 0.02285 0.02282 1.19704 D72 0.38305 0.00030 0.00000 0.03173 0.03150 0.41455 D73 0.02542 0.00038 0.00000 0.03463 0.03447 0.05989 D74 -1.61404 0.00005 0.00000 0.00742 0.00711 -1.60693 D75 1.14157 0.00028 0.00000 0.03760 0.03729 1.17886 D76 -0.01122 0.00038 0.00000 0.01151 0.01152 0.00030 D77 -0.36885 0.00046 0.00000 0.01440 0.01449 -0.35436 D78 -2.00831 0.00013 0.00000 -0.01280 -0.01288 -2.02118 D79 0.74731 0.00036 0.00000 0.01737 0.01730 0.76461 D80 -1.44120 0.00077 0.00000 0.05017 0.05015 -1.39104 D81 -1.79883 0.00085 0.00000 0.05307 0.05313 -1.74570 D82 2.84490 0.00052 0.00000 0.02586 0.02576 2.87066 D83 -0.68267 0.00075 0.00000 0.05603 0.05594 -0.62673 D84 2.33168 0.00035 0.00000 0.01004 0.00994 2.34162 D85 1.97405 0.00043 0.00000 0.01294 0.01291 1.98696 D86 0.33460 0.00010 0.00000 -0.01426 -0.01445 0.32014 D87 3.09021 0.00034 0.00000 0.01591 0.01573 3.10593 D88 -0.08093 0.00031 0.00000 0.02500 0.02487 -0.05606 D89 1.74388 -0.00091 0.00000 -0.00298 -0.00314 1.74074 D90 -1.99675 0.00113 0.00000 0.01311 0.01308 -1.98366 D91 -1.17417 0.00026 0.00000 -0.00044 -0.00058 -1.17475 D92 0.65064 -0.00095 0.00000 -0.02842 -0.02859 0.62205 D93 -3.08998 0.00109 0.00000 -0.01233 -0.01237 -3.10235 D94 1.57957 0.00044 0.00000 0.03163 0.03138 1.61096 D95 -2.87880 -0.00077 0.00000 0.00365 0.00337 -2.87543 D96 -0.33624 0.00127 0.00000 0.01974 0.01960 -0.31664 D97 0.54199 -0.00099 0.00000 0.01426 0.01391 0.55591 D98 0.86076 -0.00081 0.00000 -0.00428 -0.00456 0.85620 D99 -1.40497 0.00145 0.00000 0.01943 0.01946 -1.38551 D100 2.30285 -0.00007 0.00000 0.00737 0.00718 2.31003 Item Value Threshold Converged? Maximum Force 0.010044 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.055018 0.001800 NO RMS Displacement 0.011062 0.001200 NO Predicted change in Energy=-5.703300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965149 2.193445 -0.067735 2 1 0 -0.499724 1.283587 -0.397171 3 1 0 -2.037073 2.188458 -0.158684 4 6 0 -0.280812 3.393886 -0.225817 5 1 0 -0.835926 4.310918 -0.134309 6 6 0 1.098557 3.442248 -0.073628 7 1 0 1.686793 2.607226 -0.405378 8 1 0 1.601126 4.389419 -0.162826 9 6 0 -0.755480 1.850205 1.911190 10 1 0 -1.343290 2.685093 2.244186 11 1 0 -1.258339 0.903230 2.002624 12 6 0 0.626038 1.896651 2.065086 13 1 0 1.179265 0.978725 1.971083 14 6 0 1.310798 3.094916 1.911537 15 1 0 0.844027 4.004380 2.240893 16 1 0 2.383053 3.099203 1.999351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073774 0.000000 3 H 1.075787 1.799753 0.000000 4 C 1.390815 2.128532 2.131201 0.000000 5 H 2.122457 3.057264 2.438890 1.075860 0.000000 6 C 2.412141 2.705365 3.378076 1.388581 2.121437 7 H 2.705183 2.555962 3.755450 2.126628 3.056168 8 H 3.378922 3.756951 4.252146 2.129963 2.438483 9 C 2.019386 2.390606 2.457900 2.678630 3.200882 10 H 2.393677 3.106862 2.549857 2.780677 2.925400 11 H 2.457032 2.545424 2.632393 3.482080 4.044411 12 C 2.677478 2.775949 3.481733 2.883110 3.578179 13 H 3.198567 2.919001 4.042795 3.576478 4.426870 14 C 3.148032 3.448048 4.039273 2.681583 3.205085 15 H 3.447081 4.020916 4.166087 2.778962 2.925371 16 H 4.037784 4.165355 5.002408 3.483444 4.047540 6 7 8 9 10 6 C 0.000000 7 H 1.073938 0.000000 8 H 1.075949 1.800662 0.000000 9 C 3.148262 3.450256 4.037665 0.000000 10 H 3.450820 4.025873 4.167496 1.073985 0.000000 11 H 4.038860 4.168438 5.001923 1.076099 1.800169 12 C 2.680716 2.780882 3.482568 1.390839 2.128842 13 H 3.202545 2.925263 4.045289 2.122806 3.057704 14 C 2.026466 2.397354 2.462318 2.412222 2.706066 15 H 2.395368 3.108866 2.549377 2.703257 2.554385 16 H 2.462691 2.551380 2.636489 3.379077 3.757267 11 12 13 14 15 11 H 0.000000 12 C 2.131118 0.000000 13 H 2.438976 1.075864 0.000000 14 C 3.378202 1.388637 2.121110 0.000000 15 H 3.754177 2.126252 3.056103 1.074000 0.000000 16 H 4.252298 2.130153 2.438510 1.075853 1.801745 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972830 -1.208720 0.257140 2 1 0 0.817250 -1.279728 1.317207 3 1 0 1.295981 -2.129735 -0.195214 4 6 0 1.414777 -0.003459 -0.278018 5 1 0 1.806840 -0.005899 -1.279894 6 6 0 0.983331 1.203398 0.256312 7 1 0 0.830334 1.276201 1.316800 8 1 0 1.308661 2.122390 -0.198967 9 6 0 -0.979888 -1.203548 -0.257432 10 1 0 -0.828157 -1.276052 -1.318170 11 1 0 -1.307084 -2.122684 0.196574 12 6 0 -1.414080 0.004165 0.278610 13 1 0 -1.803816 0.004524 1.281401 14 6 0 -0.977120 1.208672 -0.256686 15 1 0 -0.821313 1.278324 -1.317039 16 1 0 -1.297800 2.129604 0.197744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904765 4.0241946 2.4683415 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6496282152 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) = -231.619321498 A.U. after 12 cycles Convg = 0.4182D-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 0.000050385 0.000180362 0.001063302 2 1 0.000317140 -0.000180137 -0.000319841 3 1 -0.000211605 0.000120094 0.000091805 4 6 0.000356272 -0.000619746 0.000641029 5 1 0.000046037 -0.000017600 -0.000033029 6 6 -0.000440765 0.000460507 -0.001006358 7 1 0.000096682 -0.000302051 0.000312867 8 1 -0.000037148 0.000085524 0.000167368 9 6 0.000121383 -0.000270909 -0.001004459 10 1 0.000076920 0.000307272 0.000098254 11 1 0.000079774 -0.000030280 -0.000072663 12 6 -0.000270008 0.000771464 -0.000503507 13 1 -0.000056924 0.000006782 0.000105534 14 6 -0.000205096 -0.000707287 0.000738418 15 1 0.000003310 0.000180858 -0.000102964 16 1 0.000073643 0.000015147 -0.000175756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063302 RMS 0.000391882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000289878 RMS 0.000079299 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03311 0.00082 0.00492 0.00676 0.00760 Eigenvalues --- 0.00838 0.00979 0.01041 0.01063 0.01142 Eigenvalues --- 0.01162 0.01239 0.01275 0.01369 0.01544 Eigenvalues --- 0.01722 0.01795 0.02080 0.02620 0.03277 Eigenvalues --- 0.03648 0.04728 0.04932 0.05128 0.06078 Eigenvalues --- 0.06641 0.07129 0.09673 0.18139 0.23636 Eigenvalues --- 0.26037 0.28188 0.28846 0.30103 0.31692 Eigenvalues --- 0.32038 0.32926 0.35533 0.38290 0.40108 Eigenvalues --- 0.40562 0.41091 Eigenvectors required to have negative eigenvalues: R18 R4 R20 R9 R23 1 0.35432 -0.25255 0.24441 -0.20540 0.19659 R6 R19 D19 A28 R11 1 -0.17853 0.15947 0.14961 -0.13738 -0.13557 RFO step: Lambda0=1.176843411D-05 Lambda=-1.81616105D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151547 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02914 0.00025 0.00000 0.00155 0.00155 2.03069 R2 2.03294 0.00020 0.00000 0.00056 0.00056 2.03350 R3 2.62826 -0.00014 0.00000 -0.00200 -0.00200 2.62626 R4 3.81609 -0.00026 0.00000 -0.00153 -0.00153 3.81455 R5 4.52339 -0.00005 0.00000 -0.00302 -0.00302 4.52037 R6 4.64312 -0.00014 0.00000 -0.00229 -0.00229 4.64083 R7 4.51759 0.00001 0.00000 0.00332 0.00331 4.52091 R8 5.24578 -0.00012 0.00000 -0.00161 -0.00161 5.24417 R9 4.64476 -0.00010 0.00000 -0.00357 -0.00357 4.64119 R10 2.03308 -0.00004 0.00000 -0.00002 -0.00002 2.03306 R11 2.62404 -0.00029 0.00000 0.00160 0.00159 2.62563 R12 5.06188 -0.00025 0.00000 -0.00647 -0.00647 5.05541 R13 5.25472 -0.00013 0.00000 -0.00847 -0.00847 5.24624 R14 5.25148 -0.00017 0.00000 -0.00771 -0.00771 5.24377 R15 2.02945 0.00013 0.00000 0.00059 0.00058 2.03003 R16 2.03325 -0.00003 0.00000 -0.00008 -0.00008 2.03317 R17 5.06582 -0.00009 0.00000 -0.01029 -0.01029 5.05553 R18 3.82947 0.00014 0.00000 -0.01298 -0.01298 3.81648 R19 4.52659 0.00008 0.00000 -0.00663 -0.00663 4.51996 R20 4.65381 0.00005 0.00000 -0.01363 -0.01363 4.64018 R21 5.25511 -0.00015 0.00000 -0.00877 -0.00877 5.24633 R22 4.53034 0.00004 0.00000 -0.00909 -0.00909 4.52125 R23 4.65311 0.00012 0.00000 -0.00897 -0.00897 4.64414 R24 2.02954 0.00019 0.00000 0.00028 0.00029 2.02982 R25 2.03353 0.00004 0.00000 -0.00013 -0.00014 2.03340 R26 2.62831 -0.00021 0.00000 -0.00258 -0.00258 2.62573 R27 2.03309 -0.00004 0.00000 -0.00004 -0.00004 2.03305 R28 2.62414 -0.00026 0.00000 0.00055 0.00055 2.62469 R29 2.02957 0.00005 0.00000 0.00093 0.00093 2.03049 R30 2.03307 0.00003 0.00000 0.00020 0.00020 2.03327 A1 1.98452 0.00001 0.00000 0.00203 0.00203 1.98655 A2 2.07512 -0.00008 0.00000 -0.00182 -0.00182 2.07330 A3 2.13985 0.00011 0.00000 0.00286 0.00285 2.14271 A4 1.43568 0.00005 0.00000 0.00216 0.00216 1.43784 A5 2.07678 0.00001 0.00000 0.00058 0.00058 2.07735 A6 1.49593 0.00001 0.00000 -0.00179 -0.00179 1.49414 A7 1.52068 0.00001 0.00000 -0.00089 -0.00089 1.51979 A8 2.22399 0.00006 0.00000 -0.00173 -0.00173 2.22225 A9 0.75999 0.00008 0.00000 0.00097 0.00097 0.76096 A10 1.28337 -0.00013 0.00000 -0.00227 -0.00227 1.28110 A11 2.06253 -0.00002 0.00000 0.00070 0.00070 2.06323 A12 2.10178 0.00008 0.00000 0.00091 0.00091 2.10268 A13 1.86282 -0.00002 0.00000 0.00378 0.00378 1.86660 A14 2.06410 -0.00005 0.00000 -0.00086 -0.00086 2.06325 A15 1.90914 0.00000 0.00000 0.00053 0.00053 1.90967 A16 1.51533 -0.00005 0.00000 -0.00015 -0.00015 1.51518 A17 1.51687 -0.00005 0.00000 -0.00185 -0.00185 1.51501 A18 1.67967 0.00009 0.00000 0.00061 0.00060 1.68028 A19 1.86615 0.00006 0.00000 0.00096 0.00096 1.86711 A20 1.03581 0.00001 0.00000 0.00233 0.00233 1.03814 A21 0.95476 -0.00006 0.00000 0.00175 0.00175 0.95650 A22 2.07506 0.00004 0.00000 0.00009 0.00009 2.07516 A23 2.07781 0.00004 0.00000 -0.00097 -0.00097 2.07684 A24 1.46285 -0.00007 0.00000 -0.00151 -0.00151 1.46134 A25 1.77771 -0.00009 0.00000 -0.00124 -0.00124 1.77646 A26 2.22122 -0.00008 0.00000 0.00031 0.00031 2.22153 A27 1.98561 0.00002 0.00000 -0.00002 -0.00002 1.98558 A28 2.14023 -0.00009 0.00000 0.00204 0.00204 2.14227 A29 1.43642 -0.00007 0.00000 0.00035 0.00034 1.43676 A30 2.28634 -0.00004 0.00000 0.00299 0.00299 2.28933 A31 1.49387 -0.00003 0.00000 0.00056 0.00055 1.49442 A32 1.51955 -0.00001 0.00000 0.00102 0.00102 1.52057 A33 0.85752 -0.00002 0.00000 0.00218 0.00219 0.85971 A34 0.85006 -0.00002 0.00000 0.00221 0.00222 0.85228 A35 0.75943 -0.00002 0.00000 0.00173 0.00173 0.76116 A36 1.77817 0.00001 0.00000 -0.00146 -0.00146 1.77671 A37 0.76011 0.00010 0.00000 0.00102 0.00102 0.76113 A38 0.85963 0.00003 0.00000 -0.00006 -0.00006 0.85957 A39 2.14384 0.00011 0.00000 -0.00102 -0.00102 2.14282 A40 1.49418 0.00001 0.00000 -0.00020 -0.00020 1.49398 A41 0.85162 0.00005 0.00000 0.00085 0.00085 0.85247 A42 1.43916 0.00004 0.00000 -0.00144 -0.00144 1.43773 A43 1.51978 0.00002 0.00000 -0.00014 -0.00014 1.51964 A44 2.22246 0.00006 0.00000 -0.00086 -0.00086 2.22159 A45 2.28861 0.00003 0.00000 0.00002 0.00002 2.28863 A46 1.46360 -0.00002 0.00000 -0.00224 -0.00224 1.46137 A47 1.98449 0.00008 0.00000 0.00186 0.00186 1.98635 A48 2.07531 -0.00014 0.00000 -0.00102 -0.00102 2.07429 A49 2.07619 0.00001 0.00000 0.00089 0.00089 2.07708 A50 1.03696 -0.00001 0.00000 0.00086 0.00086 1.03782 A51 0.95592 -0.00002 0.00000 0.00050 0.00050 0.95642 A52 1.51337 -0.00005 0.00000 0.00136 0.00136 1.51473 A53 1.86761 0.00006 0.00000 -0.00073 -0.00073 1.86688 A54 1.67706 0.00000 0.00000 0.00315 0.00315 1.68020 A55 1.90877 0.00000 0.00000 0.00032 0.00032 1.90909 A56 1.86411 0.00003 0.00000 0.00319 0.00319 1.86730 A57 1.51501 -0.00004 0.00000 -0.00046 -0.00046 1.51455 A58 2.06305 -0.00003 0.00000 0.00046 0.00045 2.06350 A59 2.10179 0.00005 0.00000 0.00116 0.00116 2.10295 A60 2.06349 -0.00001 0.00000 -0.00079 -0.00079 2.06270 A61 0.75871 0.00001 0.00000 0.00166 0.00166 0.76038 A62 2.13744 -0.00001 0.00000 0.00362 0.00362 2.14106 A63 1.49410 -0.00005 0.00000 -0.00177 -0.00177 1.49233 A64 2.22050 -0.00004 0.00000 0.00102 0.00102 2.22152 A65 1.43478 -0.00006 0.00000 0.00149 0.00149 1.43627 A66 1.51993 -0.00005 0.00000 -0.00128 -0.00128 1.51865 A67 2.07429 0.00007 0.00000 0.00067 0.00067 2.07496 A68 2.07817 0.00009 0.00000 -0.00040 -0.00040 2.07777 A69 1.98750 -0.00010 0.00000 -0.00119 -0.00119 1.98631 A70 1.28459 -0.00004 0.00000 -0.00273 -0.00273 1.28185 D1 -2.31388 -0.00004 0.00000 0.00006 0.00005 -2.31383 D2 1.38832 0.00006 0.00000 -0.00155 -0.00155 1.38677 D3 -0.55816 0.00005 0.00000 0.00081 0.00081 -0.55735 D4 -0.85824 -0.00001 0.00000 -0.00032 -0.00032 -0.85857 D5 2.87177 -0.00007 0.00000 -0.00169 -0.00170 2.87007 D6 -0.62526 -0.00005 0.00000 0.00048 0.00048 -0.62478 D7 -1.74330 -0.00015 0.00000 -0.00150 -0.00150 -1.74481 D8 0.32044 0.00004 0.00000 -0.00379 -0.00379 0.31665 D9 3.10659 0.00005 0.00000 -0.00161 -0.00161 3.10498 D10 1.98855 -0.00005 0.00000 -0.00360 -0.00360 1.98495 D11 -1.60996 -0.00003 0.00000 -0.00149 -0.00149 -1.61145 D12 1.17619 -0.00002 0.00000 0.00069 0.00069 1.17688 D13 0.05815 -0.00012 0.00000 -0.00130 -0.00130 0.05685 D14 -1.18373 -0.00001 0.00000 -0.00286 -0.00286 -1.18659 D15 -1.64471 -0.00006 0.00000 -0.00358 -0.00358 -1.64829 D16 3.09546 -0.00005 0.00000 -0.00204 -0.00204 3.09342 D17 -1.11871 -0.00006 0.00000 -0.00251 -0.00251 -1.12122 D18 0.62751 -0.00011 0.00000 -0.00270 -0.00271 0.62480 D19 -3.10023 0.00008 0.00000 -0.00436 -0.00437 -3.10460 D20 -0.76152 0.00000 0.00000 -0.00214 -0.00214 -0.76366 D21 -1.19239 0.00004 0.00000 -0.00352 -0.00352 -1.19591 D22 -1.17292 0.00002 0.00000 -0.00352 -0.00352 -1.17645 D23 -2.86984 -0.00009 0.00000 -0.00022 -0.00022 -2.87005 D24 -0.31438 0.00010 0.00000 -0.00188 -0.00188 -0.31626 D25 2.02432 0.00002 0.00000 0.00035 0.00035 2.02467 D26 1.59345 0.00006 0.00000 -0.00103 -0.00103 1.59242 D27 1.61292 0.00005 0.00000 -0.00103 -0.00104 1.61188 D28 1.38932 -0.00012 0.00000 -0.00092 -0.00092 1.38840 D29 -2.33841 0.00006 0.00000 -0.00258 -0.00258 -2.34099 D30 0.00030 -0.00002 0.00000 -0.00035 -0.00035 -0.00006 D31 -0.43057 0.00003 0.00000 -0.00173 -0.00173 -0.43230 D32 -0.41111 0.00001 0.00000 -0.00174 -0.00174 -0.41285 D33 1.74460 -0.00004 0.00000 -0.00027 -0.00027 1.74433 D34 -1.98313 0.00014 0.00000 -0.00193 -0.00193 -1.98507 D35 0.35558 0.00006 0.00000 0.00029 0.00029 0.35587 D36 -0.07529 0.00011 0.00000 -0.00109 -0.00109 -0.07638 D37 -0.05583 0.00009 0.00000 -0.00109 -0.00109 -0.05692 D38 2.46231 0.00004 0.00000 0.00105 0.00105 2.46335 D39 1.43504 -0.00006 0.00000 -0.00002 -0.00002 1.43502 D40 1.98111 0.00004 0.00000 0.00208 0.00208 1.98319 D41 -2.14591 0.00005 0.00000 0.00115 0.00115 -2.14476 D42 -1.67554 0.00003 0.00000 0.00058 0.00057 -1.67496 D43 -2.70280 -0.00008 0.00000 -0.00049 -0.00049 -2.70329 D44 -2.15673 0.00002 0.00000 0.00161 0.00161 -2.15512 D45 -0.00057 0.00003 0.00000 0.00068 0.00068 0.00011 D46 -2.52862 -0.00002 0.00000 -0.00046 -0.00046 -2.52908 D47 2.72729 -0.00013 0.00000 -0.00153 -0.00152 2.72577 D48 -3.00982 -0.00002 0.00000 0.00057 0.00057 -3.00925 D49 -0.85366 -0.00002 0.00000 -0.00035 -0.00035 -0.85401 D50 -0.90072 0.00009 0.00000 -0.00053 -0.00053 -0.90126 D51 1.11921 -0.00001 0.00000 0.00023 0.00024 1.11945 D52 -3.09535 -0.00005 0.00000 0.00077 0.00077 -3.09458 D53 1.18537 -0.00009 0.00000 -0.00035 -0.00035 1.18502 D54 1.64685 -0.00003 0.00000 -0.00029 -0.00029 1.64656 D55 0.85352 0.00007 0.00000 0.00087 0.00087 0.85439 D56 -0.00057 0.00003 0.00000 0.00068 0.00068 0.00011 D57 2.14218 0.00000 0.00000 0.00284 0.00284 2.14502 D58 3.01020 0.00004 0.00000 -0.00062 -0.00063 3.00957 D59 2.15611 0.00000 0.00000 -0.00081 -0.00081 2.15529 D60 -1.98433 -0.00003 0.00000 0.00134 0.00134 -1.98298 D61 2.52961 0.00008 0.00000 0.00012 0.00012 2.52973 D62 1.67552 0.00004 0.00000 -0.00006 -0.00006 1.67545 D63 -2.46492 0.00001 0.00000 0.00209 0.00209 -2.46282 D64 -2.72547 0.00007 0.00000 0.00041 0.00041 -2.72507 D65 2.70362 0.00002 0.00000 0.00022 0.00022 2.70384 D66 -1.43681 0.00000 0.00000 0.00237 0.00238 -1.43443 D67 -0.90420 -0.00006 0.00000 0.00201 0.00202 -0.90218 D68 0.43273 -0.00005 0.00000 -0.00027 -0.00027 0.43246 D69 0.07807 -0.00008 0.00000 -0.00144 -0.00145 0.07663 D70 -1.58875 -0.00004 0.00000 -0.00287 -0.00287 -1.59162 D71 1.19704 0.00001 0.00000 -0.00043 -0.00043 1.19662 D72 0.41455 -0.00008 0.00000 -0.00141 -0.00141 0.41314 D73 0.05989 -0.00011 0.00000 -0.00258 -0.00258 0.05731 D74 -1.60693 -0.00007 0.00000 -0.00401 -0.00401 -1.61094 D75 1.17886 -0.00002 0.00000 -0.00157 -0.00157 1.17729 D76 0.00030 -0.00002 0.00000 -0.00035 -0.00035 -0.00006 D77 -0.35436 -0.00004 0.00000 -0.00152 -0.00153 -0.35589 D78 -2.02118 -0.00001 0.00000 -0.00295 -0.00295 -2.02413 D79 0.76461 0.00005 0.00000 -0.00051 -0.00051 0.76410 D80 -1.39104 -0.00006 0.00000 0.00228 0.00228 -1.38877 D81 -1.74570 -0.00009 0.00000 0.00111 0.00110 -1.74460 D82 2.87066 -0.00005 0.00000 -0.00032 -0.00032 2.87034 D83 -0.62673 0.00000 0.00000 0.00212 0.00212 -0.62461 D84 2.34162 0.00001 0.00000 -0.00148 -0.00148 2.34014 D85 1.98696 -0.00002 0.00000 -0.00265 -0.00265 1.98431 D86 0.32014 0.00002 0.00000 -0.00407 -0.00408 0.31607 D87 3.10593 0.00007 0.00000 -0.00163 -0.00163 3.10430 D88 -0.05606 0.00008 0.00000 -0.00054 -0.00054 -0.05660 D89 1.74074 0.00003 0.00000 0.00300 0.00300 1.74373 D90 -1.98366 0.00011 0.00000 0.00093 0.00093 -1.98274 D91 -1.17475 0.00000 0.00000 -0.00231 -0.00231 -1.17706 D92 0.62205 -0.00005 0.00000 0.00123 0.00123 0.62328 D93 -3.10235 0.00003 0.00000 -0.00084 -0.00084 -3.10319 D94 1.61096 0.00005 0.00000 0.00038 0.00038 1.61133 D95 -2.87543 0.00000 0.00000 0.00392 0.00392 -2.87151 D96 -0.31664 0.00008 0.00000 0.00185 0.00185 -0.31480 D97 0.55591 0.00005 0.00000 0.00258 0.00259 0.55849 D98 0.85620 -0.00004 0.00000 0.00195 0.00196 0.85816 D99 -1.38551 0.00002 0.00000 -0.00031 -0.00031 -1.38582 D100 2.31003 -0.00010 0.00000 0.00144 0.00145 2.31148 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.006965 0.001800 NO RMS Displacement 0.001515 0.001200 NO Predicted change in Energy=-3.204127D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965360 2.193253 -0.067288 2 1 0 -0.498701 1.284084 -0.399551 3 1 0 -2.037739 2.189082 -0.156407 4 6 0 -0.280536 3.392577 -0.222415 5 1 0 -0.834591 4.310211 -0.130623 6 6 0 1.099733 3.440619 -0.070608 7 1 0 1.687872 2.605142 -0.402384 8 1 0 1.601785 4.387812 -0.161952 9 6 0 -0.755683 1.849658 1.910746 10 1 0 -1.343091 2.685338 2.242952 11 1 0 -1.257885 0.902330 2.001286 12 6 0 0.624619 1.897784 2.062702 13 1 0 1.179023 0.980415 1.970475 14 6 0 1.309235 3.096366 1.908373 15 1 0 0.843565 4.006440 2.239200 16 1 0 2.381620 3.100478 1.995897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074596 0.000000 3 H 1.076084 1.801882 0.000000 4 C 1.389758 2.127138 2.130850 0.000000 5 H 2.121939 3.056565 2.438733 1.075851 0.000000 6 C 2.412580 2.704411 3.378970 1.389423 2.121652 7 H 2.705841 2.554663 3.756832 2.127691 3.056785 8 H 3.378651 3.755212 4.252126 2.130089 2.437813 9 C 2.018574 2.392360 2.456012 2.675209 3.198083 10 H 2.392078 3.107946 2.546709 2.776193 2.921069 11 H 2.455820 2.546786 2.630502 3.478706 4.042013 12 C 2.674358 2.775097 3.478138 2.876712 3.572083 13 H 3.197160 2.919588 4.041294 3.571779 4.422307 14 C 3.145255 3.446667 4.035928 2.674953 3.197955 15 H 3.446701 4.021929 4.164569 2.774884 2.919683 16 H 4.035104 4.163377 4.999379 3.477543 4.040985 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.075906 1.800869 0.000000 9 C 3.146345 3.448519 4.036825 0.000000 10 H 3.448246 4.023800 4.165846 1.074137 0.000000 11 H 4.036585 4.165895 5.000590 1.076028 1.801327 12 C 2.675273 2.776240 3.479106 1.389475 2.127114 13 H 3.197641 2.920466 4.041822 2.121849 3.056480 14 C 2.019596 2.392544 2.457573 2.412089 2.704759 15 H 2.391859 3.107162 2.546738 2.705030 2.554759 16 H 2.455478 2.545269 2.630909 3.378531 3.755908 11 12 13 14 15 11 H 0.000000 12 C 2.130381 0.000000 13 H 2.438354 1.075842 0.000000 14 C 3.378244 1.388925 2.120863 0.000000 15 H 3.756088 2.127327 3.056399 1.074491 0.000000 16 H 4.251809 2.130255 2.437530 1.075958 1.801548 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968168 -1.212236 0.256960 2 1 0 0.814912 -1.281313 1.318326 3 1 0 1.286767 -2.134353 -0.197080 4 6 0 1.411213 -0.008695 -0.278417 5 1 0 1.802949 -0.011296 -1.280410 6 6 0 0.984137 1.200291 0.256798 7 1 0 0.831329 1.273297 1.317610 8 1 0 1.314778 2.117681 -0.197785 9 6 0 -0.983885 -1.200242 -0.256838 10 1 0 -0.831550 -1.272515 -1.317658 11 1 0 -1.313824 -2.117834 0.198134 12 6 0 -1.411069 0.008817 0.278261 13 1 0 -1.802393 0.011851 1.280406 14 6 0 -0.968977 1.211801 -0.256994 15 1 0 -0.814311 1.282185 -1.317963 16 1 0 -1.286171 2.133884 0.197798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900293 4.0386543 2.4737965 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8036659866 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) = -231.619320300 A.U. after 11 cycles Convg = 0.3174D-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 0.000202621 0.000091028 -0.000010646 2 1 -0.000183098 0.000146617 0.000128442 3 1 0.000070698 0.000031890 0.000008324 4 6 0.000107336 -0.000169257 -0.000352191 5 1 0.000022254 -0.000017361 0.000032781 6 6 -0.000459935 0.000113188 -0.000333640 7 1 -0.000066990 -0.000078490 0.000077943 8 1 0.000012810 0.000107070 0.000130076 9 6 0.000120809 -0.000167822 -0.000227083 10 1 -0.000067204 0.000070484 -0.000000385 11 1 0.000027820 0.000006654 -0.000001735 12 6 0.000099994 -0.000112419 0.000434852 13 1 -0.000066216 -0.000028574 -0.000024401 14 6 0.000083255 0.000232253 0.000125947 15 1 0.000079191 -0.000166461 -0.000049669 16 1 0.000016655 -0.000058800 0.000061385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459935 RMS 0.000152543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000221256 RMS 0.000040084 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03124 0.00080 0.00489 0.00608 0.00749 Eigenvalues --- 0.00798 0.00946 0.01024 0.01098 0.01159 Eigenvalues --- 0.01163 0.01241 0.01277 0.01365 0.01545 Eigenvalues --- 0.01716 0.01775 0.02349 0.02845 0.03361 Eigenvalues --- 0.03650 0.04728 0.04990 0.05129 0.06071 Eigenvalues --- 0.06646 0.07132 0.09709 0.18136 0.23728 Eigenvalues --- 0.26045 0.28214 0.28841 0.30177 0.31696 Eigenvalues --- 0.32045 0.32928 0.35773 0.38330 0.40141 Eigenvalues --- 0.40575 0.41110 Eigenvectors required to have negative eigenvalues: R18 R4 R20 R9 R23 1 0.34233 -0.26499 0.22408 -0.21756 0.20013 R6 R19 D19 A28 D24 1 -0.18636 0.15968 0.14022 -0.13186 0.13169 RFO step: Lambda0=4.519431659D-07 Lambda=-5.29821475D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00169389 RMS(Int)= 0.00000415 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 -0.00015 0.00000 -0.00094 -0.00094 2.02975 R2 2.03350 -0.00006 0.00000 -0.00032 -0.00032 2.03319 R3 2.62626 -0.00013 0.00000 -0.00026 -0.00026 2.62601 R4 3.81455 0.00003 0.00000 0.00051 0.00050 3.81506 R5 4.52037 0.00001 0.00000 -0.00303 -0.00303 4.51734 R6 4.64083 0.00002 0.00000 0.00043 0.00043 4.64126 R7 4.52091 -0.00009 0.00000 -0.00457 -0.00457 4.51633 R8 5.24417 0.00001 0.00000 0.00639 0.00638 5.25056 R9 4.64119 -0.00001 0.00000 0.00135 0.00135 4.64254 R10 2.03306 -0.00002 0.00000 -0.00006 -0.00006 2.03301 R11 2.62563 -0.00022 0.00000 -0.00008 -0.00008 2.62555 R12 5.05541 0.00001 0.00000 0.00259 0.00258 5.05800 R13 5.24624 0.00001 0.00000 0.00314 0.00314 5.24939 R14 5.24377 0.00004 0.00000 0.00023 0.00023 5.24400 R15 2.03003 0.00002 0.00000 0.00003 0.00004 2.03007 R16 2.03317 0.00008 0.00000 0.00005 0.00006 2.03322 R17 5.05553 0.00007 0.00000 0.00026 0.00026 5.05579 R18 3.81648 0.00009 0.00000 -0.00005 -0.00005 3.81643 R19 4.51996 -0.00002 0.00000 0.00114 0.00114 4.52110 R20 4.64018 0.00011 0.00000 0.00059 0.00059 4.64077 R21 5.24633 -0.00004 0.00000 -0.00379 -0.00379 5.24254 R22 4.52125 0.00002 0.00000 0.00025 0.00025 4.52150 R23 4.64414 0.00001 0.00000 -0.00351 -0.00351 4.64063 R24 2.02982 0.00006 0.00000 0.00016 0.00017 2.02999 R25 2.03340 -0.00003 0.00000 0.00006 0.00006 2.03346 R26 2.62573 -0.00002 0.00000 0.00052 0.00053 2.62625 R27 2.03305 -0.00001 0.00000 -0.00001 -0.00001 2.03304 R28 2.62469 0.00008 0.00000 0.00117 0.00117 2.62586 R29 2.03049 -0.00014 0.00000 -0.00046 -0.00046 2.03004 R30 2.03327 -0.00005 0.00000 -0.00014 -0.00014 2.03313 A1 1.98655 -0.00002 0.00000 -0.00031 -0.00032 1.98624 A2 2.07330 0.00003 0.00000 0.00132 0.00132 2.07462 A3 2.14271 0.00000 0.00000 -0.00252 -0.00252 2.14018 A4 1.43784 -0.00002 0.00000 -0.00412 -0.00411 1.43372 A5 2.07735 -0.00002 0.00000 -0.00061 -0.00061 2.07674 A6 1.49414 -0.00002 0.00000 -0.00126 -0.00125 1.49288 A7 1.51979 0.00001 0.00000 0.00198 0.00198 1.52177 A8 2.22225 0.00003 0.00000 0.00110 0.00110 2.22335 A9 0.76096 0.00000 0.00000 0.00024 0.00024 0.76120 A10 1.28110 0.00003 0.00000 0.00024 0.00024 1.28134 A11 2.06323 0.00001 0.00000 -0.00010 -0.00010 2.06313 A12 2.10268 -0.00001 0.00000 -0.00028 -0.00028 2.10240 A13 1.86660 -0.00002 0.00000 -0.00062 -0.00062 1.86597 A14 2.06325 -0.00001 0.00000 -0.00037 -0.00037 2.06288 A15 1.90967 0.00000 0.00000 0.00107 0.00107 1.91074 A16 1.51518 -0.00001 0.00000 0.00120 0.00120 1.51638 A17 1.51501 0.00001 0.00000 -0.00178 -0.00178 1.51323 A18 1.68028 -0.00002 0.00000 -0.00200 -0.00200 1.67828 A19 1.86711 -0.00001 0.00000 -0.00103 -0.00103 1.86608 A20 1.03814 -0.00002 0.00000 -0.00017 -0.00016 1.03798 A21 0.95650 -0.00001 0.00000 0.00009 0.00009 0.95659 A22 2.07516 -0.00002 0.00000 -0.00157 -0.00157 2.07359 A23 2.07684 0.00000 0.00000 0.00080 0.00081 2.07765 A24 1.46134 0.00006 0.00000 0.00207 0.00207 1.46340 A25 1.77646 0.00007 0.00000 0.00100 0.00100 1.77746 A26 2.22153 0.00004 0.00000 0.00092 0.00092 2.22245 A27 1.98558 0.00004 0.00000 0.00127 0.00127 1.98685 A28 2.14227 -0.00007 0.00000 0.00021 0.00021 2.14247 A29 1.43676 -0.00003 0.00000 0.00168 0.00168 1.43845 A30 2.28933 -0.00006 0.00000 -0.00178 -0.00178 2.28755 A31 1.49442 -0.00004 0.00000 -0.00041 -0.00040 1.49402 A32 1.52057 -0.00004 0.00000 -0.00305 -0.00305 1.51752 A33 0.85971 -0.00001 0.00000 -0.00005 -0.00005 0.85966 A34 0.85228 -0.00002 0.00000 0.00000 0.00000 0.85228 A35 0.76116 -0.00004 0.00000 -0.00017 -0.00017 0.76099 A36 1.77671 0.00002 0.00000 0.00284 0.00283 1.77954 A37 0.76113 -0.00004 0.00000 -0.00009 -0.00009 0.76104 A38 0.85957 -0.00004 0.00000 0.00013 0.00013 0.85971 A39 2.14282 -0.00006 0.00000 -0.00203 -0.00204 2.14078 A40 1.49398 0.00001 0.00000 -0.00197 -0.00197 1.49201 A41 0.85247 -0.00004 0.00000 -0.00067 -0.00067 0.85180 A42 1.43773 -0.00003 0.00000 -0.00336 -0.00336 1.43437 A43 1.51964 0.00002 0.00000 0.00147 0.00147 1.52110 A44 2.22159 0.00001 0.00000 0.00248 0.00248 2.22407 A45 2.28863 -0.00003 0.00000 -0.00064 -0.00064 2.28799 A46 1.46137 0.00005 0.00000 0.00113 0.00113 1.46249 A47 1.98635 0.00000 0.00000 -0.00002 -0.00003 1.98632 A48 2.07429 0.00002 0.00000 -0.00002 -0.00002 2.07427 A49 2.07708 -0.00002 0.00000 -0.00044 -0.00044 2.07664 A50 1.03782 -0.00007 0.00000 -0.00037 -0.00037 1.03745 A51 0.95642 -0.00006 0.00000 -0.00045 -0.00045 0.95597 A52 1.51473 0.00003 0.00000 0.00228 0.00228 1.51701 A53 1.86688 -0.00005 0.00000 -0.00060 -0.00060 1.86628 A54 1.68020 -0.00009 0.00000 -0.00120 -0.00120 1.67900 A55 1.90909 0.00003 0.00000 -0.00035 -0.00035 1.90873 A56 1.86730 -0.00008 0.00000 -0.00262 -0.00262 1.86467 A57 1.51455 0.00003 0.00000 -0.00051 -0.00051 1.51404 A58 2.06350 -0.00001 0.00000 -0.00057 -0.00057 2.06293 A59 2.10295 -0.00005 0.00000 -0.00051 -0.00051 2.10245 A60 2.06270 0.00004 0.00000 0.00039 0.00039 2.06310 A61 0.76038 0.00003 0.00000 0.00066 0.00066 0.76104 A62 2.14106 -0.00001 0.00000 0.00115 0.00114 2.14220 A63 1.49233 0.00002 0.00000 0.00190 0.00191 1.49424 A64 2.22152 -0.00001 0.00000 0.00038 0.00038 2.22189 A65 1.43627 -0.00002 0.00000 0.00185 0.00186 1.43813 A66 1.51865 0.00003 0.00000 -0.00104 -0.00104 1.51761 A67 2.07496 0.00001 0.00000 -0.00037 -0.00037 2.07460 A68 2.07777 -0.00004 0.00000 -0.00053 -0.00053 2.07724 A69 1.98631 0.00003 0.00000 0.00036 0.00036 1.98667 A70 1.28185 0.00002 0.00000 0.00083 0.00083 1.28269 D1 -2.31383 0.00002 0.00000 0.00033 0.00033 -2.31350 D2 1.38677 0.00005 0.00000 -0.00012 -0.00012 1.38664 D3 -0.55735 -0.00001 0.00000 -0.00300 -0.00299 -0.56034 D4 -0.85857 0.00002 0.00000 0.00069 0.00069 -0.85787 D5 2.87007 -0.00001 0.00000 0.00067 0.00067 2.87074 D6 -0.62478 -0.00004 0.00000 -0.00175 -0.00175 -0.62653 D7 -1.74481 0.00000 0.00000 -0.00183 -0.00183 -1.74664 D8 0.31665 0.00002 0.00000 0.00006 0.00006 0.31671 D9 3.10498 -0.00001 0.00000 -0.00236 -0.00236 3.10262 D10 1.98495 0.00003 0.00000 -0.00245 -0.00245 1.98251 D11 -1.61145 0.00001 0.00000 -0.00332 -0.00332 -1.61477 D12 1.17688 -0.00003 0.00000 -0.00574 -0.00574 1.17114 D13 0.05685 0.00001 0.00000 -0.00582 -0.00582 0.05103 D14 -1.18659 0.00006 0.00000 0.00145 0.00145 -1.18514 D15 -1.64829 0.00003 0.00000 0.00108 0.00108 -1.64721 D16 3.09342 0.00002 0.00000 0.00330 0.00330 3.09671 D17 -1.12122 0.00006 0.00000 0.00437 0.00437 -1.11685 D18 0.62480 0.00000 0.00000 -0.00023 -0.00023 0.62457 D19 -3.10460 0.00005 0.00000 0.00111 0.00111 -3.10348 D20 -0.76366 0.00002 0.00000 0.00065 0.00065 -0.76301 D21 -1.19591 0.00001 0.00000 -0.00048 -0.00048 -1.19639 D22 -1.17645 0.00003 0.00000 -0.00194 -0.00194 -1.17838 D23 -2.87005 -0.00003 0.00000 -0.00259 -0.00259 -2.87265 D24 -0.31626 0.00002 0.00000 -0.00125 -0.00125 -0.31752 D25 2.02467 -0.00001 0.00000 -0.00171 -0.00171 2.02296 D26 1.59242 -0.00002 0.00000 -0.00285 -0.00285 1.58958 D27 1.61188 0.00000 0.00000 -0.00430 -0.00430 1.60758 D28 1.38840 -0.00002 0.00000 -0.00243 -0.00243 1.38597 D29 -2.34099 0.00003 0.00000 -0.00109 -0.00109 -2.34209 D30 -0.00006 0.00001 0.00000 -0.00155 -0.00155 -0.00161 D31 -0.43230 -0.00001 0.00000 -0.00269 -0.00269 -0.43499 D32 -0.41285 0.00001 0.00000 -0.00414 -0.00414 -0.41699 D33 1.74433 -0.00001 0.00000 -0.00330 -0.00331 1.74102 D34 -1.98507 0.00004 0.00000 -0.00197 -0.00197 -1.98703 D35 0.35587 0.00001 0.00000 -0.00243 -0.00243 0.35344 D36 -0.07638 0.00000 0.00000 -0.00356 -0.00356 -0.07994 D37 -0.05692 0.00002 0.00000 -0.00501 -0.00502 -0.06193 D38 2.46335 -0.00001 0.00000 -0.00093 -0.00093 2.46242 D39 1.43502 0.00000 0.00000 -0.00106 -0.00105 1.43397 D40 1.98319 0.00001 0.00000 0.00380 0.00380 1.98699 D41 -2.14476 0.00001 0.00000 0.00400 0.00400 -2.14076 D42 -1.67496 -0.00003 0.00000 -0.00194 -0.00194 -1.67690 D43 -2.70329 -0.00002 0.00000 -0.00207 -0.00207 -2.70536 D44 -2.15512 -0.00002 0.00000 0.00279 0.00279 -2.15233 D45 0.00011 -0.00001 0.00000 0.00299 0.00299 0.00310 D46 -2.52908 -0.00001 0.00000 -0.00406 -0.00406 -2.53314 D47 2.72577 0.00000 0.00000 -0.00419 -0.00418 2.72159 D48 -3.00925 0.00001 0.00000 0.00067 0.00067 -3.00857 D49 -0.85401 0.00002 0.00000 0.00087 0.00087 -0.85314 D50 -0.90126 0.00000 0.00000 -0.00348 -0.00349 -0.90474 D51 1.11945 0.00000 0.00000 0.00293 0.00292 1.12237 D52 -3.09458 0.00001 0.00000 0.00220 0.00220 -3.09238 D53 1.18502 0.00001 0.00000 -0.00035 -0.00035 1.18467 D54 1.64656 0.00003 0.00000 -0.00052 -0.00052 1.64604 D55 0.85439 -0.00003 0.00000 -0.00134 -0.00133 0.85305 D56 0.00011 -0.00001 0.00000 0.00299 0.00299 0.00310 D57 2.14502 -0.00005 0.00000 0.00164 0.00164 2.14666 D58 3.00957 0.00001 0.00000 0.00101 0.00101 3.01058 D59 2.15529 0.00003 0.00000 0.00534 0.00534 2.16063 D60 -1.98298 -0.00001 0.00000 0.00398 0.00398 -1.97900 D61 2.52973 0.00003 0.00000 -0.00356 -0.00356 2.52617 D62 1.67545 0.00004 0.00000 0.00077 0.00077 1.67622 D63 -2.46282 0.00000 0.00000 -0.00059 -0.00059 -2.46341 D64 -2.72507 -0.00001 0.00000 -0.00377 -0.00377 -2.72884 D65 2.70384 0.00001 0.00000 0.00055 0.00055 2.70439 D66 -1.43443 -0.00004 0.00000 -0.00080 -0.00080 -1.43524 D67 -0.90218 -0.00001 0.00000 0.00329 0.00328 -0.89890 D68 0.43246 -0.00002 0.00000 -0.00339 -0.00339 0.42907 D69 0.07663 -0.00002 0.00000 -0.00427 -0.00427 0.07236 D70 -1.59162 0.00000 0.00000 -0.00196 -0.00196 -1.59358 D71 1.19662 -0.00004 0.00000 -0.00405 -0.00405 1.19256 D72 0.41314 -0.00002 0.00000 -0.00571 -0.00572 0.40742 D73 0.05731 -0.00002 0.00000 -0.00659 -0.00660 0.05071 D74 -1.61094 0.00000 0.00000 -0.00429 -0.00429 -1.61524 D75 1.17729 -0.00004 0.00000 -0.00638 -0.00638 1.17091 D76 -0.00006 0.00001 0.00000 -0.00155 -0.00155 -0.00161 D77 -0.35589 0.00001 0.00000 -0.00244 -0.00243 -0.35832 D78 -2.02413 0.00003 0.00000 -0.00013 -0.00013 -2.02426 D79 0.76410 -0.00001 0.00000 -0.00222 -0.00222 0.76188 D80 -1.38877 0.00000 0.00000 -0.00263 -0.00263 -1.39140 D81 -1.74460 0.00000 0.00000 -0.00352 -0.00351 -1.74811 D82 2.87034 0.00002 0.00000 -0.00121 -0.00121 2.86913 D83 -0.62461 -0.00002 0.00000 -0.00330 -0.00330 -0.62791 D84 2.34014 0.00000 0.00000 -0.00174 -0.00174 2.33840 D85 1.98431 0.00000 0.00000 -0.00262 -0.00262 1.98169 D86 0.31607 0.00002 0.00000 -0.00032 -0.00032 0.31575 D87 3.10430 -0.00002 0.00000 -0.00241 -0.00241 3.10189 D88 -0.05660 -0.00001 0.00000 -0.00533 -0.00533 -0.06193 D89 1.74373 -0.00003 0.00000 -0.00267 -0.00267 1.74107 D90 -1.98274 -0.00001 0.00000 -0.00353 -0.00353 -1.98626 D91 -1.17706 0.00006 0.00000 -0.00053 -0.00053 -1.17759 D92 0.62328 0.00004 0.00000 0.00213 0.00213 0.62541 D93 -3.10319 0.00006 0.00000 0.00126 0.00127 -3.10192 D94 1.61133 0.00001 0.00000 -0.00281 -0.00281 1.60852 D95 -2.87151 -0.00002 0.00000 -0.00015 -0.00015 -2.87167 D96 -0.31480 0.00001 0.00000 -0.00101 -0.00101 -0.31581 D97 0.55849 -0.00007 0.00000 -0.00351 -0.00352 0.55498 D98 0.85816 -0.00004 0.00000 0.00028 0.00027 0.85843 D99 -1.38582 -0.00002 0.00000 -0.00118 -0.00118 -1.38700 D100 2.31148 -0.00002 0.00000 -0.00009 -0.00009 2.31139 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.008159 0.001800 NO RMS Displacement 0.001694 0.001200 NO Predicted change in Energy=-2.423313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966780 2.194981 -0.067697 2 1 0 -0.503018 1.284698 -0.399360 3 1 0 -2.039099 2.193070 -0.155595 4 6 0 -0.280405 3.393140 -0.223753 5 1 0 -0.833020 4.311540 -0.131285 6 6 0 1.099765 3.439267 -0.070821 7 1 0 1.685504 2.601603 -0.401386 8 1 0 1.603988 4.385384 -0.161709 9 6 0 -0.754205 1.847804 1.909674 10 1 0 -1.343666 2.682069 2.242081 11 1 0 -1.254630 0.899373 1.998871 12 6 0 0.626020 1.898093 2.064163 13 1 0 1.181520 0.981323 1.972613 14 6 0 1.308995 3.098184 1.908711 15 1 0 0.841665 4.007377 2.238835 16 1 0 2.381232 3.103684 1.997059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074100 0.000000 3 H 1.075917 1.801140 0.000000 4 C 1.389622 2.127422 2.130215 0.000000 5 H 2.121734 3.056556 2.437853 1.075821 0.000000 6 C 2.412232 2.705368 3.378262 1.389382 2.121361 7 H 2.703941 2.554187 3.754993 2.126706 3.056109 8 H 3.378690 3.756355 4.251865 2.130571 2.438317 9 C 2.018840 2.389941 2.456724 2.676576 3.200268 10 H 2.390475 3.104278 2.543933 2.777856 2.923833 11 H 2.456046 2.542619 2.632635 3.479662 4.044527 12 C 2.677682 2.778475 3.480975 2.879467 3.574005 13 H 3.201722 2.925058 4.045983 3.574648 4.424376 14 C 3.146604 3.449539 4.036127 2.675929 3.197194 15 H 3.446062 4.022589 4.162187 2.775007 2.917971 16 H 4.037096 4.167785 5.000246 3.478520 4.039825 6 7 8 9 10 6 C 0.000000 7 H 1.074265 0.000000 8 H 1.075936 1.801655 0.000000 9 C 3.145205 3.444036 4.036213 0.000000 10 H 3.448655 4.021226 4.167512 1.074224 0.000000 11 H 4.034583 4.159713 4.999208 1.076059 1.801411 12 C 2.675408 2.774232 3.478152 1.389753 2.127424 13 H 3.197467 2.918078 4.039980 2.121740 3.056421 14 C 2.019570 2.392676 2.455717 2.412519 2.705716 15 H 2.392462 3.107898 2.546888 2.705347 2.555802 16 H 2.455790 2.547285 2.628145 3.378733 3.756682 11 12 13 14 15 11 H 0.000000 12 C 2.130387 0.000000 13 H 2.437669 1.075839 0.000000 14 C 3.378620 1.389546 2.121658 0.000000 15 H 3.756557 2.127461 3.056693 1.074249 0.000000 16 H 4.251880 2.130428 2.438098 1.075884 1.801495 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984673 -1.200391 0.255048 2 1 0 0.831621 -1.274890 1.315574 3 1 0 1.314933 -2.116972 -0.201467 4 6 0 1.412563 0.009640 -0.277666 5 1 0 1.804037 0.014053 -1.279724 6 6 0 0.968179 1.211781 0.258769 7 1 0 0.812694 1.279224 1.319580 8 1 0 1.285941 2.134787 -0.193698 9 6 0 -0.968602 -1.212492 -0.255134 10 1 0 -0.815168 -1.284893 -1.315876 11 1 0 -1.286609 -2.133443 0.201618 12 6 0 -1.412834 -0.008151 0.277441 13 1 0 -1.805198 -0.009259 1.279178 14 6 0 -0.983962 1.199975 -0.258598 15 1 0 -0.829099 1.270869 -1.319260 16 1 0 -1.313260 2.118348 0.194923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906891 4.0354503 2.4723342 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7729188711 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) = -231.619320592 A.U. after 11 cycles Convg = 0.6401D-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 0.000175328 0.000128817 0.000024628 2 1 0.000061160 -0.000060854 -0.000133667 3 1 -0.000071386 -0.000008485 0.000050268 4 6 0.000123000 -0.000133019 0.000116335 5 1 -0.000033084 0.000000924 -0.000037054 6 6 -0.000226900 0.000022353 -0.000176102 7 1 0.000090399 0.000057590 0.000064739 8 1 -0.000010298 0.000041714 -0.000036444 9 6 0.000128697 0.000035572 0.000141613 10 1 -0.000016618 0.000009206 0.000044860 11 1 0.000005860 0.000037356 0.000013104 12 6 -0.000188933 0.000257553 -0.000148479 13 1 0.000016061 0.000017415 -0.000014374 14 6 -0.000148868 -0.000397690 0.000074851 15 1 0.000016059 0.000004340 -0.000043840 16 1 0.000079521 -0.000012791 0.000059562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397690 RMS 0.000111475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000196176 RMS 0.000030209 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03014 0.00056 0.00487 0.00594 0.00736 Eigenvalues --- 0.00820 0.00934 0.01027 0.01106 0.01161 Eigenvalues --- 0.01178 0.01242 0.01301 0.01370 0.01593 Eigenvalues --- 0.01745 0.01815 0.02350 0.02890 0.03371 Eigenvalues --- 0.03650 0.04726 0.04993 0.05129 0.06115 Eigenvalues --- 0.06641 0.07134 0.09711 0.18197 0.23736 Eigenvalues --- 0.26053 0.28225 0.28864 0.30203 0.31701 Eigenvalues --- 0.32056 0.32938 0.35850 0.38423 0.40166 Eigenvalues --- 0.40579 0.41151 Eigenvectors required to have negative eigenvalues: R18 R4 R9 R20 R6 1 -0.33920 0.27331 0.21851 -0.21451 0.19316 R23 R19 D19 D28 D24 1 -0.18584 -0.16268 -0.14335 0.13294 -0.13065 RFO step: Lambda0=2.150993208D-07 Lambda=-3.52723368D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00251801 RMS(Int)= 0.00000864 Iteration 2 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02975 0.00004 0.00000 0.00011 0.00011 2.02987 R2 2.03319 0.00006 0.00000 0.00008 0.00008 2.03327 R3 2.62601 -0.00009 0.00000 -0.00039 -0.00038 2.62563 R4 3.81506 0.00001 0.00000 0.00196 0.00196 3.81702 R5 4.51734 0.00002 0.00000 0.00228 0.00228 4.51962 R6 4.64126 0.00001 0.00000 0.00086 0.00086 4.64212 R7 4.51633 0.00007 0.00000 0.00267 0.00267 4.51900 R8 5.25056 -0.00005 0.00000 -0.00822 -0.00822 5.24233 R9 4.64254 0.00000 0.00000 0.00111 0.00111 4.64365 R10 2.03301 0.00001 0.00000 0.00001 0.00001 2.03301 R11 2.62555 -0.00010 0.00000 -0.00004 -0.00003 2.62552 R12 5.05800 -0.00004 0.00000 -0.00168 -0.00169 5.05630 R13 5.24939 0.00000 0.00000 -0.00737 -0.00737 5.24202 R14 5.24400 -0.00008 0.00000 0.00610 0.00610 5.25010 R15 2.03007 0.00000 0.00000 -0.00010 -0.00010 2.02996 R16 2.03322 -0.00001 0.00000 0.00001 0.00002 2.03324 R17 5.05579 -0.00005 0.00000 0.00224 0.00223 5.05802 R18 3.81643 0.00003 0.00000 -0.00004 -0.00004 3.81639 R19 4.52110 0.00001 0.00000 -0.00105 -0.00105 4.52005 R20 4.64077 0.00006 0.00000 0.00061 0.00062 4.64139 R21 5.24254 0.00000 0.00000 0.00591 0.00591 5.24845 R22 4.52150 -0.00002 0.00000 -0.00170 -0.00169 4.51981 R23 4.64063 0.00007 0.00000 0.00094 0.00094 4.64157 R24 2.02999 0.00000 0.00000 -0.00008 -0.00008 2.02991 R25 2.03346 -0.00003 0.00000 -0.00008 -0.00008 2.03338 R26 2.62625 -0.00014 0.00000 -0.00061 -0.00060 2.62566 R27 2.03304 -0.00001 0.00000 -0.00002 -0.00002 2.03302 R28 2.62586 -0.00020 0.00000 -0.00012 -0.00011 2.62575 R29 2.03004 0.00000 0.00000 -0.00003 -0.00003 2.03001 R30 2.03313 0.00005 0.00000 0.00005 0.00006 2.03318 A1 1.98624 -0.00002 0.00000 0.00068 0.00067 1.98691 A2 2.07462 0.00000 0.00000 -0.00069 -0.00068 2.07394 A3 2.14018 0.00002 0.00000 0.00077 0.00076 2.14094 A4 1.43372 0.00002 0.00000 0.00310 0.00311 1.43683 A5 2.07674 0.00001 0.00000 0.00091 0.00091 2.07765 A6 1.49288 -0.00002 0.00000 0.00233 0.00233 1.49522 A7 1.52177 -0.00002 0.00000 -0.00274 -0.00274 1.51904 A8 2.22335 0.00000 0.00000 -0.00153 -0.00155 2.22180 A9 0.76120 -0.00001 0.00000 -0.00017 -0.00017 0.76104 A10 1.28134 -0.00004 0.00000 0.00255 0.00255 1.28389 A11 2.06313 0.00000 0.00000 0.00005 0.00005 2.06318 A12 2.10240 0.00000 0.00000 -0.00002 -0.00003 2.10237 A13 1.86597 -0.00003 0.00000 0.00014 0.00013 1.86611 A14 2.06288 0.00001 0.00000 0.00027 0.00027 2.06314 A15 1.91074 -0.00001 0.00000 -0.00165 -0.00165 1.90909 A16 1.51638 -0.00001 0.00000 -0.00201 -0.00201 1.51437 A17 1.51323 0.00001 0.00000 0.00303 0.00303 1.51626 A18 1.67828 0.00000 0.00000 0.00084 0.00084 1.67912 A19 1.86608 0.00000 0.00000 -0.00056 -0.00057 1.86552 A20 1.03798 -0.00004 0.00000 -0.00083 -0.00082 1.03715 A21 0.95659 -0.00004 0.00000 -0.00076 -0.00076 0.95583 A22 2.07359 0.00007 0.00000 0.00019 0.00019 2.07378 A23 2.07765 0.00000 0.00000 -0.00056 -0.00056 2.07709 A24 1.46340 -0.00001 0.00000 -0.00087 -0.00087 1.46254 A25 1.77746 -0.00003 0.00000 0.00124 0.00123 1.77869 A26 2.22245 -0.00002 0.00000 0.00106 0.00105 2.22350 A27 1.98685 -0.00005 0.00000 -0.00015 -0.00015 1.98670 A28 2.14247 -0.00003 0.00000 -0.00116 -0.00117 2.14131 A29 1.43845 -0.00004 0.00000 -0.00275 -0.00274 1.43570 A30 2.28755 -0.00001 0.00000 0.00003 0.00003 2.28758 A31 1.49402 0.00002 0.00000 -0.00140 -0.00139 1.49263 A32 1.51752 0.00002 0.00000 0.00242 0.00242 1.51994 A33 0.85966 -0.00003 0.00000 -0.00035 -0.00035 0.85931 A34 0.85228 -0.00002 0.00000 -0.00036 -0.00036 0.85192 A35 0.76099 -0.00001 0.00000 0.00004 0.00004 0.76103 A36 1.77954 -0.00002 0.00000 -0.00191 -0.00192 1.77762 A37 0.76104 0.00001 0.00000 -0.00010 -0.00010 0.76094 A38 0.85971 -0.00001 0.00000 -0.00023 -0.00022 0.85948 A39 2.14078 0.00001 0.00000 0.00060 0.00059 2.14137 A40 1.49201 0.00001 0.00000 0.00234 0.00234 1.49435 A41 0.85180 0.00000 0.00000 0.00028 0.00029 0.85209 A42 1.43437 0.00000 0.00000 0.00286 0.00286 1.43723 A43 1.52110 0.00000 0.00000 -0.00283 -0.00282 1.51828 A44 2.22407 -0.00001 0.00000 -0.00183 -0.00185 2.22222 A45 2.28799 0.00000 0.00000 -0.00005 -0.00006 2.28793 A46 1.46249 -0.00001 0.00000 0.00064 0.00064 1.46314 A47 1.98632 -0.00001 0.00000 0.00050 0.00049 1.98681 A48 2.07427 0.00001 0.00000 -0.00008 -0.00008 2.07419 A49 2.07664 0.00000 0.00000 0.00080 0.00080 2.07744 A50 1.03745 -0.00002 0.00000 0.00003 0.00003 1.03748 A51 0.95597 0.00000 0.00000 -0.00022 -0.00022 0.95575 A52 1.51701 -0.00002 0.00000 -0.00294 -0.00294 1.51407 A53 1.86628 0.00000 0.00000 -0.00039 -0.00039 1.86589 A54 1.67900 0.00002 0.00000 -0.00061 -0.00061 1.67839 A55 1.90873 -0.00002 0.00000 0.00185 0.00185 1.91058 A56 1.86467 0.00004 0.00000 0.00093 0.00092 1.86559 A57 1.51404 -0.00002 0.00000 0.00217 0.00217 1.51621 A58 2.06293 0.00000 0.00000 0.00010 0.00010 2.06303 A59 2.10245 0.00002 0.00000 -0.00030 -0.00030 2.10214 A60 2.06310 -0.00002 0.00000 0.00036 0.00036 2.06346 A61 0.76104 -0.00002 0.00000 -0.00001 -0.00001 0.76103 A62 2.14220 -0.00001 0.00000 -0.00074 -0.00074 2.14146 A63 1.49424 -0.00001 0.00000 -0.00172 -0.00172 1.49252 A64 2.22189 0.00001 0.00000 0.00098 0.00096 2.22286 A65 1.43813 -0.00001 0.00000 -0.00229 -0.00229 1.43584 A66 1.51761 0.00000 0.00000 0.00226 0.00226 1.51987 A67 2.07460 0.00000 0.00000 -0.00046 -0.00046 2.07414 A68 2.07724 0.00003 0.00000 -0.00018 -0.00017 2.07707 A69 1.98667 -0.00004 0.00000 0.00004 0.00004 1.98671 A70 1.28269 -0.00001 0.00000 -0.00163 -0.00163 1.28105 D1 -2.31350 0.00003 0.00000 0.00124 0.00124 -2.31226 D2 1.38664 0.00004 0.00000 -0.00064 -0.00063 1.38601 D3 -0.56034 0.00000 0.00000 0.00523 0.00524 -0.55510 D4 -0.85787 0.00002 0.00000 -0.00050 -0.00049 -0.85836 D5 2.87074 -0.00003 0.00000 0.00242 0.00242 2.87316 D6 -0.62653 -0.00002 0.00000 0.00339 0.00338 -0.62314 D7 -1.74664 -0.00004 0.00000 0.00612 0.00612 -1.74052 D8 0.31671 -0.00001 0.00000 0.00056 0.00056 0.31726 D9 3.10262 0.00000 0.00000 0.00153 0.00152 3.10414 D10 1.98251 -0.00002 0.00000 0.00426 0.00426 1.98676 D11 -1.61477 0.00001 0.00000 0.00519 0.00519 -1.60959 D12 1.17114 0.00001 0.00000 0.00616 0.00615 1.17730 D13 0.05103 0.00000 0.00000 0.00889 0.00889 0.05991 D14 -1.18514 0.00001 0.00000 0.00007 0.00006 -1.18507 D15 -1.64721 0.00000 0.00000 0.00059 0.00059 -1.64662 D16 3.09671 0.00001 0.00000 -0.00414 -0.00414 3.09257 D17 -1.11685 -0.00002 0.00000 -0.00473 -0.00473 -1.12159 D18 0.62457 0.00000 0.00000 0.00202 0.00202 0.62659 D19 -3.10348 0.00001 0.00000 0.00101 0.00101 -3.10247 D20 -0.76301 -0.00001 0.00000 0.00025 0.00025 -0.76276 D21 -1.19639 0.00003 0.00000 0.00231 0.00231 -1.19408 D22 -1.17838 0.00001 0.00000 0.00507 0.00508 -1.17331 D23 -2.87265 0.00000 0.00000 0.00295 0.00294 -2.86970 D24 -0.31752 0.00001 0.00000 0.00193 0.00193 -0.31558 D25 2.02296 -0.00001 0.00000 0.00118 0.00117 2.02413 D26 1.58958 0.00003 0.00000 0.00323 0.00323 1.59281 D27 1.60758 0.00002 0.00000 0.00600 0.00600 1.61358 D28 1.38597 0.00001 0.00000 0.00427 0.00427 1.39025 D29 -2.34209 0.00002 0.00000 0.00326 0.00327 -2.33882 D30 -0.00161 0.00000 0.00000 0.00250 0.00251 0.00090 D31 -0.43499 0.00004 0.00000 0.00456 0.00456 -0.43043 D32 -0.41699 0.00003 0.00000 0.00733 0.00733 -0.40966 D33 1.74102 0.00001 0.00000 0.00556 0.00556 1.74658 D34 -1.98703 0.00002 0.00000 0.00455 0.00455 -1.98248 D35 0.35344 0.00000 0.00000 0.00379 0.00379 0.35723 D36 -0.07994 0.00004 0.00000 0.00585 0.00585 -0.07409 D37 -0.06193 0.00002 0.00000 0.00861 0.00862 -0.05332 D38 2.46242 0.00001 0.00000 0.00162 0.00162 2.46404 D39 1.43397 -0.00001 0.00000 0.00178 0.00179 1.43576 D40 1.98699 0.00000 0.00000 -0.00667 -0.00667 1.98032 D41 -2.14076 -0.00001 0.00000 -0.00494 -0.00494 -2.14571 D42 -1.67690 0.00001 0.00000 0.00174 0.00174 -1.67517 D43 -2.70536 -0.00001 0.00000 0.00191 0.00191 -2.70345 D44 -2.15233 0.00001 0.00000 -0.00655 -0.00655 -2.15888 D45 0.00310 0.00000 0.00000 -0.00482 -0.00482 -0.00173 D46 -2.53314 0.00000 0.00000 0.00623 0.00623 -2.52691 D47 2.72159 -0.00002 0.00000 0.00640 0.00641 2.72799 D48 -3.00857 0.00000 0.00000 -0.00205 -0.00206 -3.01063 D49 -0.85314 -0.00001 0.00000 -0.00033 -0.00033 -0.85347 D50 -0.90474 0.00000 0.00000 0.00435 0.00435 -0.90039 D51 1.12237 -0.00002 0.00000 -0.00374 -0.00375 1.11863 D52 -3.09238 -0.00003 0.00000 -0.00272 -0.00272 -3.09510 D53 1.18467 -0.00002 0.00000 0.00105 0.00105 1.18572 D54 1.64604 -0.00001 0.00000 0.00184 0.00184 1.64788 D55 0.85305 0.00003 0.00000 0.00071 0.00071 0.85376 D56 0.00310 0.00000 0.00000 -0.00482 -0.00482 -0.00173 D57 2.14666 0.00001 0.00000 -0.00436 -0.00436 2.14230 D58 3.01058 0.00001 0.00000 -0.00091 -0.00091 3.00968 D59 2.16063 -0.00002 0.00000 -0.00644 -0.00644 2.15419 D60 -1.97900 -0.00001 0.00000 -0.00597 -0.00597 -1.98497 D61 2.52617 0.00002 0.00000 0.00568 0.00568 2.53186 D62 1.67622 -0.00001 0.00000 0.00015 0.00015 1.67637 D63 -2.46341 0.00000 0.00000 0.00062 0.00062 -2.46279 D64 -2.72884 0.00004 0.00000 0.00609 0.00609 -2.72275 D65 2.70439 0.00001 0.00000 0.00056 0.00056 2.70495 D66 -1.43524 0.00002 0.00000 0.00103 0.00102 -1.43421 D67 -0.89890 -0.00007 0.00000 -0.00406 -0.00406 -0.90296 D68 0.42907 -0.00001 0.00000 0.00475 0.00474 0.43382 D69 0.07236 0.00000 0.00000 0.00603 0.00603 0.07839 D70 -1.59358 -0.00001 0.00000 0.00289 0.00289 -1.59069 D71 1.19256 0.00001 0.00000 0.00347 0.00347 1.19603 D72 0.40742 -0.00001 0.00000 0.00831 0.00830 0.41572 D73 0.05071 0.00000 0.00000 0.00959 0.00959 0.06030 D74 -1.61524 0.00000 0.00000 0.00646 0.00645 -1.60878 D75 1.17091 0.00001 0.00000 0.00703 0.00702 1.17793 D76 -0.00161 0.00000 0.00000 0.00250 0.00250 0.00090 D77 -0.35832 0.00001 0.00000 0.00378 0.00379 -0.35453 D78 -2.02426 0.00001 0.00000 0.00065 0.00066 -2.02361 D79 0.76188 0.00002 0.00000 0.00122 0.00123 0.76311 D80 -1.39140 -0.00001 0.00000 0.00557 0.00557 -1.38583 D81 -1.74811 -0.00001 0.00000 0.00685 0.00685 -1.74126 D82 2.86913 -0.00001 0.00000 0.00372 0.00372 2.87285 D83 -0.62791 0.00001 0.00000 0.00429 0.00429 -0.62362 D84 2.33840 -0.00001 0.00000 0.00318 0.00318 2.34158 D85 1.98169 0.00000 0.00000 0.00446 0.00446 1.98615 D86 0.31575 0.00000 0.00000 0.00133 0.00133 0.31707 D87 3.10189 0.00001 0.00000 0.00190 0.00190 3.10379 D88 -0.06193 0.00005 0.00000 0.00848 0.00848 -0.05345 D89 1.74107 0.00004 0.00000 0.00543 0.00543 1.74650 D90 -1.98626 0.00001 0.00000 0.00435 0.00435 -1.98191 D91 -1.17759 0.00000 0.00000 0.00437 0.00437 -1.17322 D92 0.62541 -0.00001 0.00000 0.00132 0.00132 0.62673 D93 -3.10192 -0.00004 0.00000 0.00024 0.00024 -3.10168 D94 1.60852 0.00002 0.00000 0.00489 0.00489 1.61341 D95 -2.87167 0.00001 0.00000 0.00184 0.00184 -2.86983 D96 -0.31581 -0.00002 0.00000 0.00076 0.00076 -0.31505 D97 0.55498 0.00004 0.00000 0.00350 0.00350 0.55847 D98 0.85843 -0.00002 0.00000 -0.00060 -0.00061 0.85783 D99 -1.38700 -0.00003 0.00000 -0.00025 -0.00025 -1.38725 D100 2.31139 -0.00002 0.00000 0.00084 0.00084 2.31222 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.010985 0.001800 NO RMS Displacement 0.002518 0.001200 NO Predicted change in Energy=-1.656801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965097 2.192891 -0.068555 2 1 0 -0.497205 1.283814 -0.397911 3 1 0 -2.037314 2.187355 -0.158080 4 6 0 -0.281519 3.392537 -0.223682 5 1 0 -0.836407 4.309629 -0.131816 6 6 0 1.098469 3.441711 -0.070224 7 1 0 1.686531 2.606496 -0.402680 8 1 0 1.599944 4.389443 -0.159575 9 6 0 -0.755185 1.850420 1.910979 10 1 0 -1.341699 2.687701 2.240878 11 1 0 -1.258852 0.903914 2.001870 12 6 0 0.625028 1.897118 2.063839 13 1 0 1.178123 0.978965 1.971710 14 6 0 1.310470 3.095703 1.908135 15 1 0 0.845707 4.005361 2.240540 16 1 0 2.382871 3.098534 1.994975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074160 0.000000 3 H 1.075962 1.801621 0.000000 4 C 1.389422 2.126872 2.130629 0.000000 5 H 2.121590 3.056374 2.438629 1.075825 0.000000 6 C 2.412024 2.703715 3.378499 1.389365 2.121514 7 H 2.704411 2.553079 3.755333 2.126763 3.056018 8 H 3.378248 3.754966 4.251921 2.130219 2.437816 9 C 2.019878 2.391353 2.457313 2.675680 3.198018 10 H 2.391682 3.106006 2.547396 2.773956 2.918158 11 H 2.456504 2.546247 2.630325 3.478722 4.041036 12 C 2.676394 2.774124 3.479832 2.879385 3.574480 13 H 3.198389 2.918007 4.041689 3.574301 4.424531 14 C 3.146519 3.445066 4.037573 2.677160 3.200640 15 H 3.449055 4.021400 4.167773 2.778234 2.924066 16 H 4.035745 4.161003 5.000392 3.479634 4.043976 6 7 8 9 10 6 C 0.000000 7 H 1.074210 0.000000 8 H 1.075945 1.801527 0.000000 9 C 3.145378 3.447702 4.034906 0.000000 10 H 3.444436 4.020593 4.160693 1.074184 0.000000 11 H 4.036204 4.166044 4.999347 1.076018 1.801634 12 C 2.676590 2.777359 3.479327 1.389437 2.127059 13 H 3.200149 2.923194 4.043720 2.121509 3.056425 14 C 2.019546 2.391780 2.456214 2.411984 2.703920 15 H 2.391907 3.106513 2.544984 2.704670 2.553620 16 H 2.456116 2.544748 2.630876 3.378200 3.755219 11 12 13 14 15 11 H 0.000000 12 C 2.130563 0.000000 13 H 2.438317 1.075828 0.000000 14 C 3.378482 1.389489 2.121823 0.000000 15 H 3.755677 2.127114 3.056443 1.074233 0.000000 16 H 4.251888 2.130294 2.438140 1.075915 1.801530 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982626 -1.201207 0.257889 2 1 0 0.826897 -1.271256 1.318389 3 1 0 1.311677 -2.120072 -0.194998 4 6 0 1.412578 0.006556 -0.277782 5 1 0 1.804628 0.007718 -1.279627 6 6 0 0.970590 1.210786 0.255895 7 1 0 0.817281 1.281804 1.316735 8 1 0 1.289507 2.131789 -0.199850 9 6 0 -0.970217 -1.210474 -0.258080 10 1 0 -0.814200 -1.279084 -1.318657 11 1 0 -1.289540 -2.132723 0.195026 12 6 0 -1.412651 -0.007334 0.277867 13 1 0 -1.804445 -0.010577 1.279812 14 6 0 -0.983017 1.201475 -0.255870 15 1 0 -0.830536 1.274484 -1.316716 16 1 0 -1.310719 2.119108 0.200367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916707 4.0346580 2.4724668 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7780493678 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) = -231.619321368 A.U. after 10 cycles Convg = 0.6672D-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 0.000174458 0.000215495 -0.000063232 2 1 -0.000062503 -0.000068323 -0.000086294 3 1 -0.000011550 0.000014975 0.000046116 4 6 -0.000079045 -0.000138681 0.000045405 5 1 -0.000021292 -0.000000327 -0.000005191 6 6 -0.000021156 -0.000010117 -0.000039271 7 1 0.000085909 0.000003752 0.000027782 8 1 0.000023961 0.000025631 -0.000030998 9 6 0.000155922 -0.000092578 0.000113514 10 1 -0.000062498 -0.000023011 0.000062081 11 1 0.000018333 0.000017940 0.000003202 12 6 -0.000213332 0.000133787 -0.000058758 13 1 0.000019902 0.000013642 0.000000168 14 6 -0.000087291 -0.000140427 -0.000036030 15 1 0.000024667 0.000035102 -0.000026804 16 1 0.000055516 0.000013140 0.000048308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215495 RMS 0.000078899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120094 RMS 0.000020593 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03251 0.00198 0.00485 0.00647 0.00734 Eigenvalues --- 0.00783 0.00941 0.01043 0.01113 0.01150 Eigenvalues --- 0.01180 0.01254 0.01311 0.01373 0.01578 Eigenvalues --- 0.01751 0.01910 0.02343 0.03010 0.03425 Eigenvalues --- 0.03649 0.04763 0.05024 0.05126 0.06136 Eigenvalues --- 0.06649 0.07140 0.09728 0.18290 0.23748 Eigenvalues --- 0.26058 0.28234 0.28894 0.30216 0.31708 Eigenvalues --- 0.32069 0.32936 0.35909 0.38516 0.40188 Eigenvalues --- 0.40583 0.41190 Eigenvectors required to have negative eigenvalues: R18 R4 R20 R9 R23 1 0.34366 -0.27071 0.21957 -0.21213 0.19537 R6 R19 D19 D28 R11 1 -0.19107 0.16401 0.13926 -0.13310 -0.13303 RFO step: Lambda0=2.137243289D-08 Lambda=-2.01548437D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103718 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02987 0.00003 0.00000 0.00025 0.00025 2.03012 R2 2.03327 0.00001 0.00000 0.00009 0.00009 2.03337 R3 2.62563 -0.00012 0.00000 -0.00017 -0.00017 2.62546 R4 3.81702 0.00002 0.00000 0.00039 0.00039 3.81740 R5 4.51962 0.00002 0.00000 -0.00034 -0.00034 4.51929 R6 4.64212 0.00003 0.00000 0.00096 0.00096 4.64307 R7 4.51900 0.00004 0.00000 0.00096 0.00096 4.51996 R8 5.24233 -0.00001 0.00000 0.00400 0.00399 5.24633 R9 4.64365 0.00000 0.00000 -0.00089 -0.00089 4.64276 R10 2.03301 0.00001 0.00000 0.00004 0.00004 2.03305 R11 2.62552 0.00004 0.00000 0.00007 0.00007 2.62559 R12 5.05630 -0.00003 0.00000 0.00139 0.00139 5.05769 R13 5.24202 0.00002 0.00000 0.00361 0.00361 5.24563 R14 5.25010 -0.00002 0.00000 -0.00292 -0.00292 5.24718 R15 2.02996 0.00002 0.00000 0.00002 0.00002 2.02999 R16 2.03324 0.00002 0.00000 0.00008 0.00008 2.03332 R17 5.05802 -0.00002 0.00000 -0.00042 -0.00042 5.05760 R18 3.81639 -0.00001 0.00000 0.00001 0.00001 3.81640 R19 4.52005 0.00000 0.00000 -0.00025 -0.00025 4.51980 R20 4.64139 0.00002 0.00000 0.00098 0.00098 4.64236 R21 5.24845 0.00002 0.00000 -0.00169 -0.00169 5.24676 R22 4.51981 -0.00001 0.00000 -0.00094 -0.00094 4.51887 R23 4.64157 0.00003 0.00000 0.00024 0.00024 4.64181 R24 2.02991 0.00002 0.00000 0.00001 0.00001 2.02993 R25 2.03338 -0.00004 0.00000 -0.00008 -0.00008 2.03330 R26 2.62566 -0.00012 0.00000 -0.00031 -0.00031 2.62534 R27 2.03302 0.00000 0.00000 0.00003 0.00003 2.03305 R28 2.62575 -0.00004 0.00000 -0.00010 -0.00010 2.62565 R29 2.03001 0.00001 0.00000 0.00008 0.00008 2.03008 R30 2.03318 0.00005 0.00000 0.00013 0.00013 2.03332 A1 1.98691 -0.00004 0.00000 -0.00024 -0.00024 1.98667 A2 2.07394 0.00003 0.00000 0.00063 0.00063 2.07457 A3 2.14094 0.00000 0.00000 0.00007 0.00006 2.14100 A4 1.43683 -0.00001 0.00000 -0.00102 -0.00102 1.43582 A5 2.07765 0.00000 0.00000 -0.00045 -0.00045 2.07720 A6 1.49522 -0.00002 0.00000 -0.00212 -0.00211 1.49310 A7 1.51904 -0.00001 0.00000 0.00059 0.00060 1.51963 A8 2.22180 0.00000 0.00000 0.00040 0.00039 2.22219 A9 0.76104 -0.00001 0.00000 -0.00013 -0.00013 0.76091 A10 1.28389 -0.00004 0.00000 -0.00180 -0.00180 1.28210 A11 2.06318 0.00000 0.00000 -0.00024 -0.00024 2.06295 A12 2.10237 0.00000 0.00000 0.00064 0.00064 2.10302 A13 1.86611 0.00000 0.00000 0.00048 0.00048 1.86658 A14 2.06314 0.00000 0.00000 -0.00036 -0.00036 2.06279 A15 1.90909 0.00000 0.00000 0.00047 0.00047 1.90956 A16 1.51437 -0.00001 0.00000 0.00066 0.00066 1.51504 A17 1.51626 0.00000 0.00000 -0.00117 -0.00117 1.51510 A18 1.67912 0.00000 0.00000 0.00027 0.00027 1.67939 A19 1.86552 0.00000 0.00000 0.00088 0.00088 1.86639 A20 1.03715 -0.00001 0.00000 0.00068 0.00068 1.03783 A21 0.95583 0.00000 0.00000 0.00090 0.00090 0.95673 A22 2.07378 0.00004 0.00000 0.00135 0.00135 2.07513 A23 2.07709 0.00001 0.00000 -0.00005 -0.00005 2.07703 A24 1.46254 -0.00003 0.00000 -0.00039 -0.00039 1.46215 A25 1.77869 -0.00003 0.00000 -0.00099 -0.00099 1.77771 A26 2.22350 -0.00002 0.00000 -0.00108 -0.00108 2.22242 A27 1.98670 -0.00004 0.00000 -0.00048 -0.00048 1.98622 A28 2.14131 -0.00001 0.00000 -0.00053 -0.00053 2.14078 A29 1.43570 -0.00002 0.00000 -0.00043 -0.00043 1.43527 A30 2.28758 0.00001 0.00000 0.00018 0.00018 2.28776 A31 1.49263 0.00001 0.00000 0.00020 0.00020 1.49283 A32 1.51994 0.00000 0.00000 -0.00009 -0.00009 1.51985 A33 0.85931 -0.00001 0.00000 0.00024 0.00024 0.85955 A34 0.85192 0.00001 0.00000 -0.00011 -0.00011 0.85181 A35 0.76103 0.00000 0.00000 -0.00014 -0.00014 0.76089 A36 1.77762 -0.00001 0.00000 -0.00002 -0.00002 1.77760 A37 0.76094 -0.00001 0.00000 0.00001 0.00001 0.76095 A38 0.85948 -0.00001 0.00000 -0.00005 -0.00005 0.85943 A39 2.14137 -0.00001 0.00000 -0.00074 -0.00074 2.14063 A40 1.49435 0.00000 0.00000 -0.00099 -0.00098 1.49337 A41 0.85209 -0.00002 0.00000 -0.00023 -0.00023 0.85187 A42 1.43723 -0.00001 0.00000 -0.00180 -0.00180 1.43543 A43 1.51828 0.00001 0.00000 0.00151 0.00152 1.51980 A44 2.22222 -0.00001 0.00000 0.00011 0.00010 2.22233 A45 2.28793 -0.00001 0.00000 0.00006 0.00006 2.28799 A46 1.46314 0.00000 0.00000 -0.00098 -0.00098 1.46216 A47 1.98681 -0.00002 0.00000 -0.00021 -0.00021 1.98660 A48 2.07419 0.00002 0.00000 0.00047 0.00047 2.07466 A49 2.07744 0.00000 0.00000 -0.00024 -0.00024 2.07720 A50 1.03748 0.00000 0.00000 0.00027 0.00027 1.03775 A51 0.95575 0.00002 0.00000 0.00099 0.00099 0.95674 A52 1.51407 -0.00001 0.00000 0.00122 0.00122 1.51529 A53 1.86589 0.00000 0.00000 0.00029 0.00029 1.86618 A54 1.67839 0.00003 0.00000 0.00110 0.00109 1.67949 A55 1.91058 -0.00002 0.00000 -0.00081 -0.00081 1.90977 A56 1.86559 0.00004 0.00000 0.00105 0.00105 1.86664 A57 1.51621 -0.00002 0.00000 -0.00091 -0.00091 1.51530 A58 2.06303 -0.00001 0.00000 -0.00002 -0.00002 2.06301 A59 2.10214 0.00003 0.00000 0.00088 0.00087 2.10302 A60 2.06346 -0.00002 0.00000 -0.00071 -0.00071 2.06275 A61 0.76103 0.00000 0.00000 -0.00005 -0.00005 0.76098 A62 2.14146 0.00000 0.00000 -0.00006 -0.00006 2.14140 A63 1.49252 -0.00001 0.00000 0.00045 0.00045 1.49297 A64 2.22286 0.00001 0.00000 -0.00018 -0.00019 2.22267 A65 1.43584 0.00000 0.00000 -0.00003 -0.00003 1.43581 A66 1.51987 -0.00001 0.00000 0.00026 0.00026 1.52012 A67 2.07414 0.00000 0.00000 0.00066 0.00066 2.07480 A68 2.07707 0.00002 0.00000 -0.00035 -0.00035 2.07671 A69 1.98671 -0.00003 0.00000 -0.00040 -0.00040 1.98632 A70 1.28105 -0.00001 0.00000 0.00042 0.00041 1.28147 D1 -2.31226 0.00003 0.00000 0.00013 0.00013 -2.31212 D2 1.38601 0.00003 0.00000 0.00039 0.00039 1.38640 D3 -0.55510 -0.00003 0.00000 -0.00280 -0.00279 -0.55790 D4 -0.85836 0.00003 0.00000 0.00037 0.00037 -0.85799 D5 2.87316 -0.00003 0.00000 -0.00166 -0.00166 2.87150 D6 -0.62314 -0.00002 0.00000 -0.00157 -0.00157 -0.62472 D7 -1.74052 -0.00003 0.00000 -0.00286 -0.00286 -1.74339 D8 0.31726 -0.00001 0.00000 -0.00148 -0.00148 0.31578 D9 3.10414 -0.00001 0.00000 -0.00139 -0.00139 3.10275 D10 1.98676 -0.00001 0.00000 -0.00268 -0.00268 1.98408 D11 -1.60959 0.00000 0.00000 -0.00228 -0.00228 -1.61186 D12 1.17730 0.00000 0.00000 -0.00219 -0.00219 1.17510 D13 0.05991 -0.00001 0.00000 -0.00348 -0.00348 0.05643 D14 -1.18507 0.00001 0.00000 0.00016 0.00016 -1.18491 D15 -1.64662 0.00001 0.00000 0.00004 0.00004 -1.64658 D16 3.09257 0.00003 0.00000 0.00205 0.00205 3.09462 D17 -1.12159 0.00000 0.00000 0.00172 0.00173 -1.11986 D18 0.62659 -0.00001 0.00000 -0.00164 -0.00164 0.62495 D19 -3.10247 0.00000 0.00000 -0.00030 -0.00030 -3.10277 D20 -0.76276 -0.00001 0.00000 -0.00035 -0.00035 -0.76311 D21 -1.19408 0.00000 0.00000 -0.00084 -0.00084 -1.19492 D22 -1.17331 0.00000 0.00000 -0.00144 -0.00144 -1.17475 D23 -2.86970 -0.00001 0.00000 -0.00153 -0.00153 -2.87124 D24 -0.31558 0.00000 0.00000 -0.00019 -0.00019 -0.31577 D25 2.02413 -0.00001 0.00000 -0.00024 -0.00025 2.02389 D26 1.59281 0.00000 0.00000 -0.00073 -0.00073 1.59208 D27 1.61358 0.00000 0.00000 -0.00133 -0.00133 1.61225 D28 1.39025 0.00000 0.00000 -0.00214 -0.00214 1.38810 D29 -2.33882 0.00001 0.00000 -0.00080 -0.00080 -2.33962 D30 0.00090 0.00000 0.00000 -0.00085 -0.00085 0.00004 D31 -0.43043 0.00001 0.00000 -0.00134 -0.00134 -0.43177 D32 -0.40966 0.00001 0.00000 -0.00194 -0.00194 -0.41160 D33 1.74658 -0.00001 0.00000 -0.00269 -0.00270 1.74389 D34 -1.98248 0.00000 0.00000 -0.00135 -0.00135 -1.98383 D35 0.35723 0.00000 0.00000 -0.00141 -0.00141 0.35583 D36 -0.07409 0.00001 0.00000 -0.00189 -0.00189 -0.07598 D37 -0.05332 0.00000 0.00000 -0.00249 -0.00249 -0.05581 D38 2.46404 0.00000 0.00000 -0.00109 -0.00109 2.46294 D39 1.43576 -0.00001 0.00000 -0.00124 -0.00124 1.43451 D40 1.98032 0.00001 0.00000 0.00301 0.00301 1.98333 D41 -2.14571 0.00000 0.00000 0.00174 0.00174 -2.14397 D42 -1.67517 -0.00001 0.00000 -0.00119 -0.00119 -1.67636 D43 -2.70345 -0.00001 0.00000 -0.00134 -0.00134 -2.70479 D44 -2.15888 0.00000 0.00000 0.00291 0.00291 -2.15597 D45 -0.00173 0.00000 0.00000 0.00164 0.00164 -0.00008 D46 -2.52691 -0.00001 0.00000 -0.00256 -0.00256 -2.52947 D47 2.72799 -0.00002 0.00000 -0.00271 -0.00271 2.72528 D48 -3.01063 0.00000 0.00000 0.00154 0.00154 -3.00909 D49 -0.85347 0.00000 0.00000 0.00027 0.00027 -0.85320 D50 -0.90039 -0.00002 0.00000 -0.00223 -0.00223 -0.90262 D51 1.11863 -0.00002 0.00000 0.00076 0.00076 1.11939 D52 -3.09510 -0.00002 0.00000 0.00019 0.00019 -3.09491 D53 1.18572 -0.00002 0.00000 -0.00094 -0.00094 1.18478 D54 1.64788 -0.00001 0.00000 -0.00141 -0.00141 1.64647 D55 0.85376 0.00000 0.00000 -0.00041 -0.00041 0.85335 D56 -0.00173 0.00000 0.00000 0.00164 0.00164 -0.00008 D57 2.14230 0.00001 0.00000 0.00187 0.00187 2.14417 D58 3.00968 -0.00001 0.00000 -0.00078 -0.00078 3.00890 D59 2.15419 -0.00001 0.00000 0.00128 0.00128 2.15547 D60 -1.98497 0.00000 0.00000 0.00150 0.00150 -1.98347 D61 2.53186 0.00000 0.00000 -0.00175 -0.00175 2.53011 D62 1.67637 0.00000 0.00000 0.00031 0.00031 1.67668 D63 -2.46279 0.00001 0.00000 0.00054 0.00054 -2.46225 D64 -2.72275 0.00001 0.00000 -0.00200 -0.00200 -2.72475 D65 2.70495 0.00001 0.00000 0.00005 0.00005 2.70500 D66 -1.43421 0.00001 0.00000 0.00028 0.00028 -1.43393 D67 -0.90296 -0.00004 0.00000 0.00000 0.00000 -0.90296 D68 0.43382 -0.00002 0.00000 -0.00190 -0.00190 0.43191 D69 0.07839 -0.00002 0.00000 -0.00213 -0.00213 0.07626 D70 -1.59069 -0.00002 0.00000 -0.00164 -0.00164 -1.59233 D71 1.19603 -0.00001 0.00000 -0.00132 -0.00132 1.19471 D72 0.41572 -0.00002 0.00000 -0.00370 -0.00370 0.41203 D73 0.06030 -0.00002 0.00000 -0.00393 -0.00393 0.05637 D74 -1.60878 -0.00002 0.00000 -0.00343 -0.00343 -1.61222 D75 1.17793 -0.00001 0.00000 -0.00312 -0.00312 1.17482 D76 0.00090 0.00000 0.00000 -0.00085 -0.00085 0.00004 D77 -0.35453 0.00000 0.00000 -0.00108 -0.00108 -0.35561 D78 -2.02361 0.00000 0.00000 -0.00059 -0.00059 -2.02420 D79 0.76311 0.00001 0.00000 -0.00027 -0.00027 0.76283 D80 -1.38583 -0.00002 0.00000 -0.00157 -0.00157 -1.38741 D81 -1.74126 -0.00002 0.00000 -0.00180 -0.00180 -1.74306 D82 2.87285 -0.00002 0.00000 -0.00131 -0.00131 2.87154 D83 -0.62362 -0.00001 0.00000 -0.00099 -0.00099 -0.62462 D84 2.34158 -0.00001 0.00000 -0.00153 -0.00153 2.34005 D85 1.98615 -0.00001 0.00000 -0.00176 -0.00176 1.98439 D86 0.31707 -0.00001 0.00000 -0.00127 -0.00127 0.31580 D87 3.10379 0.00000 0.00000 -0.00095 -0.00095 3.10284 D88 -0.05345 0.00001 0.00000 -0.00235 -0.00235 -0.05580 D89 1.74650 0.00001 0.00000 -0.00192 -0.00192 1.74458 D90 -1.98191 -0.00001 0.00000 -0.00221 -0.00221 -1.98413 D91 -1.17322 -0.00001 0.00000 -0.00143 -0.00143 -1.17466 D92 0.62673 -0.00001 0.00000 -0.00101 -0.00101 0.62572 D93 -3.10168 -0.00003 0.00000 -0.00130 -0.00130 -3.10298 D94 1.61341 0.00000 0.00000 -0.00098 -0.00098 1.61243 D95 -2.86983 0.00000 0.00000 -0.00055 -0.00055 -2.87038 D96 -0.31505 -0.00002 0.00000 -0.00085 -0.00085 -0.31590 D97 0.55847 0.00005 0.00000 0.00034 0.00034 0.55882 D98 0.85783 0.00002 0.00000 0.00027 0.00027 0.85809 D99 -1.38725 0.00001 0.00000 0.00032 0.00032 -1.38692 D100 2.31222 0.00001 0.00000 0.00061 0.00061 2.31284 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005267 0.001800 NO RMS Displacement 0.001037 0.001200 YES Predicted change in Energy=-9.971287D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965700 2.193624 -0.068359 2 1 0 -0.499992 1.283755 -0.399050 3 1 0 -2.038101 2.189954 -0.156351 4 6 0 -0.280913 3.392455 -0.223673 5 1 0 -0.835016 4.310031 -0.131656 6 6 0 1.099199 3.441008 -0.070813 7 1 0 1.687817 2.605528 -0.401651 8 1 0 1.601072 4.388525 -0.160729 9 6 0 -0.755079 1.849195 1.910970 10 1 0 -1.343148 2.685166 2.241450 11 1 0 -1.257176 0.901845 2.001241 12 6 0 0.624920 1.897687 2.063703 13 1 0 1.179143 0.980155 1.971998 14 6 0 1.309836 3.096506 1.907961 15 1 0 0.844811 4.006510 2.239185 16 1 0 2.382193 3.099645 1.996176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074292 0.000000 3 H 1.076011 1.801632 0.000000 4 C 1.389334 2.127291 2.130316 0.000000 5 H 2.121382 3.056482 2.437775 1.075845 0.000000 6 C 2.412423 2.705345 3.378625 1.389401 2.121341 7 H 2.705902 2.556091 3.757038 2.127635 3.056618 8 H 3.378527 3.756443 4.251742 2.130255 2.437525 9 C 2.020083 2.391858 2.456843 2.676413 3.199128 10 H 2.391505 3.105979 2.545122 2.775866 2.920619 11 H 2.457009 2.545699 2.631401 3.479435 4.042672 12 C 2.676442 2.776237 3.479331 2.878707 3.573572 13 H 3.199362 2.921222 4.042789 3.573784 4.423830 14 C 3.146283 3.447295 4.036323 2.676179 3.198916 15 H 3.448081 4.022707 4.165291 2.776687 2.921443 16 H 4.036282 4.164320 4.999991 3.479311 4.042664 6 7 8 9 10 6 C 0.000000 7 H 1.074222 0.000000 8 H 1.075988 1.801291 0.000000 9 C 3.146376 3.447898 4.036283 0.000000 10 H 3.447160 4.022322 4.164172 1.074192 0.000000 11 H 4.036491 4.165262 5.000063 1.075975 1.801478 12 C 2.676367 2.776465 3.479259 1.389272 2.127207 13 H 3.199261 2.921438 4.042714 2.121361 3.056406 14 C 2.019553 2.391284 2.456341 2.412399 2.705316 15 H 2.391777 3.106031 2.545084 2.705805 2.555996 16 H 2.456633 2.544776 2.631274 3.378367 3.756344 11 12 13 14 15 11 H 0.000000 12 C 2.130232 0.000000 13 H 2.437752 1.075843 0.000000 14 C 3.378577 1.389436 2.121350 0.000000 15 H 3.756848 2.127505 3.056467 1.074274 0.000000 16 H 4.251513 2.130087 2.437243 1.075985 1.801389 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976621 -1.206381 0.256940 2 1 0 0.822051 -1.277799 1.317652 3 1 0 1.300254 -2.126170 -0.198087 4 6 0 1.412314 -0.000290 -0.277631 5 1 0 1.804120 -0.000326 -1.279594 6 6 0 0.976871 1.206041 0.256773 7 1 0 0.822370 1.278292 1.317368 8 1 0 1.300812 2.125573 -0.198500 9 6 0 -0.977021 -1.206041 -0.256888 10 1 0 -0.822139 -1.277567 -1.317446 11 1 0 -1.301167 -2.125678 0.197996 12 6 0 -1.412347 0.000162 0.277568 13 1 0 -1.804445 0.000323 1.279416 14 6 0 -0.976305 1.206357 -0.256745 15 1 0 -0.822319 1.278429 -1.317480 16 1 0 -1.300329 2.125835 0.198571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904943 4.0352749 2.4721889 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7725915776 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) = -231.619322315 A.U. after 9 cycles Convg = 0.7785D-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 0.000087090 0.000078844 -0.000109727 2 1 -0.000042734 0.000032516 -0.000008221 3 1 0.000018698 0.000002057 0.000000406 4 6 -0.000015297 -0.000118622 -0.000049767 5 1 -0.000003774 -0.000003307 -0.000010651 6 6 0.000006999 0.000013202 0.000100102 7 1 -0.000042287 -0.000020926 -0.000066249 8 1 -0.000012611 0.000018266 -0.000013597 9 6 0.000102191 0.000002210 0.000079867 10 1 -0.000022578 0.000006256 0.000047204 11 1 -0.000002060 -0.000011953 -0.000010931 12 6 -0.000051838 0.000053452 0.000026447 13 1 -0.000011104 -0.000008026 0.000001383 14 6 -0.000023241 -0.000026472 0.000020903 15 1 -0.000006806 -0.000029297 0.000003722 16 1 0.000019352 0.000011802 -0.000010891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118622 RMS 0.000044049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079316 RMS 0.000012379 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03493 0.00132 0.00483 0.00608 0.00740 Eigenvalues --- 0.00869 0.00968 0.01020 0.01066 0.01158 Eigenvalues --- 0.01183 0.01276 0.01322 0.01353 0.01715 Eigenvalues --- 0.01771 0.01902 0.02369 0.03086 0.03435 Eigenvalues --- 0.03656 0.04777 0.05025 0.05116 0.06163 Eigenvalues --- 0.06663 0.07142 0.09739 0.18334 0.23735 Eigenvalues --- 0.26071 0.28234 0.28889 0.30238 0.31709 Eigenvalues --- 0.32077 0.32940 0.35963 0.38381 0.40185 Eigenvalues --- 0.40579 0.41168 Eigenvectors required to have negative eigenvalues: R18 R4 R9 R6 R20 1 -0.33059 0.29021 0.21394 0.20579 -0.20152 R23 R19 D19 R11 D28 1 -0.19106 -0.15963 -0.13214 0.12896 0.12729 RFO step: Lambda0=5.872846004D-08 Lambda=-4.42687035D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047202 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03012 -0.00004 0.00000 -0.00008 -0.00008 2.03003 R2 2.03337 -0.00002 0.00000 -0.00002 -0.00002 2.03334 R3 2.62546 -0.00008 0.00000 -0.00005 -0.00005 2.62542 R4 3.81740 0.00003 0.00000 0.00052 0.00052 3.81792 R5 4.51929 0.00003 0.00000 0.00063 0.00063 4.51992 R6 4.64307 0.00003 0.00000 0.00011 0.00011 4.64319 R7 4.51996 0.00001 0.00000 0.00060 0.00060 4.52056 R8 5.24633 -0.00001 0.00000 0.00249 0.00249 5.24882 R9 4.64276 0.00001 0.00000 0.00044 0.00044 4.64320 R10 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R11 2.62559 -0.00002 0.00000 -0.00038 -0.00038 2.62520 R12 5.05769 -0.00002 0.00000 0.00073 0.00073 5.05842 R13 5.24563 0.00000 0.00000 0.00195 0.00195 5.24758 R14 5.24718 0.00000 0.00000 -0.00044 -0.00044 5.24674 R15 2.02999 0.00000 0.00000 0.00005 0.00005 2.03004 R16 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R17 5.05760 -0.00001 0.00000 0.00004 0.00004 5.05764 R18 3.81640 0.00000 0.00000 0.00144 0.00144 3.81784 R19 4.51980 0.00000 0.00000 0.00059 0.00059 4.52039 R20 4.64236 0.00000 0.00000 0.00063 0.00063 4.64299 R21 5.24676 -0.00001 0.00000 -0.00043 -0.00042 5.24633 R22 4.51887 0.00002 0.00000 0.00209 0.00209 4.52096 R23 4.64181 0.00001 0.00000 0.00120 0.00120 4.64301 R24 2.02993 0.00001 0.00000 0.00011 0.00011 2.03004 R25 2.03330 0.00000 0.00000 0.00003 0.00003 2.03333 R26 2.62534 -0.00006 0.00000 0.00007 0.00007 2.62541 R27 2.03305 0.00000 0.00000 0.00002 0.00002 2.03307 R28 2.62565 -0.00002 0.00000 -0.00048 -0.00048 2.62518 R29 2.03008 -0.00002 0.00000 -0.00011 -0.00011 2.02997 R30 2.03332 0.00002 0.00000 0.00004 0.00004 2.03335 A1 1.98667 -0.00001 0.00000 -0.00003 -0.00003 1.98663 A2 2.07457 0.00001 0.00000 0.00012 0.00012 2.07469 A3 2.14100 0.00000 0.00000 -0.00004 -0.00004 2.14096 A4 1.43582 0.00000 0.00000 -0.00041 -0.00041 1.43541 A5 2.07720 0.00000 0.00000 -0.00023 -0.00023 2.07697 A6 1.49310 0.00000 0.00000 -0.00048 -0.00048 1.49262 A7 1.51963 0.00000 0.00000 0.00048 0.00048 1.52011 A8 2.22219 0.00000 0.00000 0.00016 0.00016 2.22235 A9 0.76091 -0.00001 0.00000 -0.00002 -0.00002 0.76089 A10 1.28210 0.00000 0.00000 -0.00054 -0.00054 1.28156 A11 2.06295 0.00000 0.00000 -0.00007 -0.00007 2.06288 A12 2.10302 0.00000 0.00000 0.00005 0.00005 2.10307 A13 1.86658 0.00000 0.00000 -0.00010 -0.00010 1.86648 A14 2.06279 0.00000 0.00000 0.00007 0.00007 2.06286 A15 1.90956 0.00000 0.00000 0.00043 0.00043 1.91000 A16 1.51504 0.00000 0.00000 0.00053 0.00053 1.51557 A17 1.51510 0.00000 0.00000 -0.00011 -0.00011 1.51499 A18 1.67939 -0.00001 0.00000 -0.00023 -0.00023 1.67916 A19 1.86639 -0.00001 0.00000 -0.00004 -0.00004 1.86635 A20 1.03783 -0.00002 0.00000 -0.00011 -0.00011 1.03772 A21 0.95673 -0.00001 0.00000 -0.00008 -0.00008 0.95665 A22 2.07513 -0.00003 0.00000 -0.00083 -0.00083 2.07430 A23 2.07703 0.00000 0.00000 0.00012 0.00012 2.07716 A24 1.46215 0.00000 0.00000 0.00031 0.00031 1.46246 A25 1.77771 0.00001 0.00000 -0.00001 -0.00001 1.77769 A26 2.22242 0.00001 0.00000 -0.00001 -0.00001 2.22241 A27 1.98622 0.00002 0.00000 0.00051 0.00051 1.98672 A28 2.14078 0.00001 0.00000 0.00049 0.00049 2.14127 A29 1.43527 0.00002 0.00000 0.00102 0.00102 1.43629 A30 2.28776 0.00000 0.00000 -0.00010 -0.00010 2.28766 A31 1.49283 0.00001 0.00000 0.00034 0.00034 1.49317 A32 1.51985 0.00000 0.00000 -0.00042 -0.00042 1.51944 A33 0.85955 -0.00001 0.00000 -0.00015 -0.00015 0.85939 A34 0.85181 0.00000 0.00000 -0.00001 -0.00001 0.85180 A35 0.76089 0.00000 0.00000 -0.00008 -0.00008 0.76081 A36 1.77760 0.00000 0.00000 0.00036 0.00036 1.77796 A37 0.76095 -0.00002 0.00000 -0.00012 -0.00012 0.76083 A38 0.85943 -0.00002 0.00000 -0.00012 -0.00012 0.85931 A39 2.14063 -0.00001 0.00000 -0.00012 -0.00012 2.14050 A40 1.49337 0.00000 0.00000 -0.00067 -0.00067 1.49270 A41 0.85187 -0.00002 0.00000 -0.00019 -0.00019 0.85168 A42 1.43543 0.00000 0.00000 -0.00040 -0.00040 1.43503 A43 1.51980 0.00000 0.00000 0.00031 0.00031 1.52011 A44 2.22233 -0.00001 0.00000 0.00029 0.00029 2.22262 A45 2.28799 -0.00002 0.00000 -0.00037 -0.00037 2.28762 A46 1.46216 0.00001 0.00000 -0.00002 -0.00002 1.46214 A47 1.98660 -0.00001 0.00000 0.00005 0.00005 1.98665 A48 2.07466 0.00001 0.00000 0.00003 0.00003 2.07469 A49 2.07720 0.00000 0.00000 -0.00019 -0.00019 2.07701 A50 1.03775 -0.00002 0.00000 -0.00022 -0.00022 1.03753 A51 0.95674 -0.00003 0.00000 -0.00046 -0.00046 0.95628 A52 1.51529 0.00000 0.00000 0.00065 0.00065 1.51594 A53 1.86618 -0.00001 0.00000 0.00025 0.00025 1.86643 A54 1.67949 0.00000 0.00000 -0.00006 -0.00006 1.67943 A55 1.90977 0.00000 0.00000 0.00003 0.00003 1.90980 A56 1.86664 -0.00001 0.00000 -0.00059 -0.00059 1.86606 A57 1.51530 0.00000 0.00000 0.00002 0.00002 1.51531 A58 2.06301 0.00000 0.00000 -0.00015 -0.00015 2.06286 A59 2.10302 0.00000 0.00000 0.00021 0.00021 2.10323 A60 2.06275 0.00000 0.00000 0.00007 0.00007 2.06282 A61 0.76098 0.00000 0.00000 -0.00014 -0.00014 0.76084 A62 2.14140 0.00000 0.00000 -0.00050 -0.00050 2.14090 A63 1.49297 0.00001 0.00000 0.00035 0.00035 1.49332 A64 2.22267 0.00000 0.00000 -0.00056 -0.00056 2.22212 A65 1.43581 0.00000 0.00000 0.00007 0.00007 1.43588 A66 1.52012 -0.00001 0.00000 -0.00070 -0.00070 1.51942 A67 2.07480 -0.00001 0.00000 0.00005 0.00005 2.07484 A68 2.07671 0.00001 0.00000 0.00050 0.00050 2.07721 A69 1.98632 0.00000 0.00000 0.00015 0.00015 1.98647 A70 1.28147 0.00000 0.00000 0.00068 0.00068 1.28215 D1 -2.31212 0.00002 0.00000 -0.00012 -0.00012 -2.31224 D2 1.38640 0.00002 0.00000 0.00020 0.00020 1.38661 D3 -0.55790 0.00000 0.00000 -0.00080 -0.00080 -0.55869 D4 -0.85799 0.00001 0.00000 0.00023 0.00023 -0.85776 D5 2.87150 -0.00001 0.00000 -0.00094 -0.00094 2.87056 D6 -0.62472 -0.00001 0.00000 -0.00077 -0.00077 -0.62549 D7 -1.74339 -0.00001 0.00000 -0.00115 -0.00115 -1.74453 D8 0.31578 0.00000 0.00000 -0.00067 -0.00067 0.31511 D9 3.10275 0.00000 0.00000 -0.00050 -0.00050 3.10225 D10 1.98408 0.00000 0.00000 -0.00088 -0.00088 1.98320 D11 -1.61186 0.00000 0.00000 -0.00131 -0.00131 -1.61317 D12 1.17510 0.00000 0.00000 -0.00114 -0.00114 1.17396 D13 0.05643 0.00000 0.00000 -0.00152 -0.00152 0.05492 D14 -1.18491 0.00001 0.00000 0.00005 0.00005 -1.18486 D15 -1.64658 0.00001 0.00000 -0.00004 -0.00004 -1.64661 D16 3.09462 0.00001 0.00000 0.00038 0.00038 3.09500 D17 -1.11986 0.00001 0.00000 0.00069 0.00069 -1.11917 D18 0.62495 0.00001 0.00000 -0.00005 -0.00005 0.62490 D19 -3.10277 -0.00001 0.00000 -0.00025 -0.00025 -3.10302 D20 -0.76311 -0.00001 0.00000 -0.00012 -0.00012 -0.76323 D21 -1.19492 0.00000 0.00000 -0.00029 -0.00029 -1.19520 D22 -1.17475 0.00000 0.00000 -0.00078 -0.00078 -1.17553 D23 -2.87124 0.00001 0.00000 0.00009 0.00009 -2.87114 D24 -0.31577 -0.00001 0.00000 -0.00011 -0.00011 -0.31588 D25 2.02389 0.00000 0.00000 0.00002 0.00002 2.02391 D26 1.59208 0.00000 0.00000 -0.00014 -0.00014 1.59194 D27 1.61225 0.00000 0.00000 -0.00064 -0.00064 1.61161 D28 1.38810 0.00002 0.00000 -0.00030 -0.00030 1.38780 D29 -2.33962 0.00000 0.00000 -0.00050 -0.00050 -2.34012 D30 0.00004 0.00000 0.00000 -0.00037 -0.00037 -0.00033 D31 -0.43177 0.00001 0.00000 -0.00054 -0.00054 -0.43230 D32 -0.41160 0.00001 0.00000 -0.00103 -0.00103 -0.41263 D33 1.74389 0.00002 0.00000 -0.00054 -0.00054 1.74335 D34 -1.98383 0.00000 0.00000 -0.00074 -0.00074 -1.98457 D35 0.35583 0.00000 0.00000 -0.00061 -0.00061 0.35522 D36 -0.07598 0.00001 0.00000 -0.00077 -0.00077 -0.07675 D37 -0.05581 0.00001 0.00000 -0.00127 -0.00127 -0.05708 D38 2.46294 0.00000 0.00000 -0.00058 -0.00058 2.46236 D39 1.43451 0.00000 0.00000 -0.00057 -0.00057 1.43394 D40 1.98333 0.00000 0.00000 0.00105 0.00105 1.98438 D41 -2.14397 0.00000 0.00000 0.00060 0.00060 -2.14337 D42 -1.67636 -0.00001 0.00000 -0.00046 -0.00046 -1.67682 D43 -2.70479 0.00000 0.00000 -0.00045 -0.00045 -2.70524 D44 -2.15597 0.00000 0.00000 0.00117 0.00117 -2.15480 D45 -0.00008 -0.00001 0.00000 0.00072 0.00072 0.00064 D46 -2.52947 -0.00001 0.00000 -0.00109 -0.00109 -2.53056 D47 2.72528 0.00000 0.00000 -0.00107 -0.00107 2.72421 D48 -3.00909 0.00000 0.00000 0.00055 0.00055 -3.00854 D49 -0.85320 0.00000 0.00000 0.00010 0.00010 -0.85310 D50 -0.90262 -0.00001 0.00000 -0.00079 -0.00079 -0.90341 D51 1.11939 0.00000 0.00000 0.00051 0.00051 1.11990 D52 -3.09491 0.00000 0.00000 0.00039 0.00039 -3.09451 D53 1.18478 0.00000 0.00000 -0.00024 -0.00024 1.18454 D54 1.64647 0.00001 0.00000 -0.00033 -0.00033 1.64614 D55 0.85335 -0.00001 0.00000 -0.00017 -0.00017 0.85318 D56 -0.00008 -0.00001 0.00000 0.00072 0.00072 0.00064 D57 2.14417 -0.00001 0.00000 0.00053 0.00053 2.14470 D58 3.00890 0.00000 0.00000 0.00026 0.00026 3.00915 D59 2.15547 0.00000 0.00000 0.00114 0.00114 2.15661 D60 -1.98347 -0.00001 0.00000 0.00096 0.00096 -1.98251 D61 2.53011 0.00000 0.00000 -0.00085 -0.00085 2.52927 D62 1.67668 0.00000 0.00000 0.00004 0.00004 1.67672 D63 -2.46225 0.00000 0.00000 -0.00015 -0.00015 -2.46240 D64 -2.72475 0.00000 0.00000 -0.00088 -0.00088 -2.72563 D65 2.70500 0.00000 0.00000 0.00000 0.00000 2.70501 D66 -1.43393 0.00000 0.00000 -0.00018 -0.00018 -1.43411 D67 -0.90296 0.00002 0.00000 0.00093 0.00093 -0.90203 D68 0.43191 -0.00001 0.00000 -0.00079 -0.00079 0.43113 D69 0.07626 -0.00001 0.00000 -0.00109 -0.00109 0.07517 D70 -1.59233 0.00000 0.00000 -0.00073 -0.00073 -1.59305 D71 1.19471 -0.00001 0.00000 -0.00029 -0.00029 1.19441 D72 0.41203 0.00000 0.00000 -0.00144 -0.00144 0.41058 D73 0.05637 -0.00001 0.00000 -0.00174 -0.00174 0.05463 D74 -1.61222 0.00000 0.00000 -0.00138 -0.00138 -1.61360 D75 1.17482 0.00000 0.00000 -0.00095 -0.00095 1.17387 D76 0.00004 0.00000 0.00000 -0.00037 -0.00037 -0.00033 D77 -0.35561 0.00000 0.00000 -0.00067 -0.00067 -0.35629 D78 -2.02420 0.00001 0.00000 -0.00031 -0.00031 -2.02451 D79 0.76283 0.00000 0.00000 0.00012 0.00012 0.76296 D80 -1.38741 -0.00001 0.00000 -0.00110 -0.00110 -1.38851 D81 -1.74306 -0.00001 0.00000 -0.00140 -0.00140 -1.74446 D82 2.87154 0.00000 0.00000 -0.00104 -0.00104 2.87050 D83 -0.62462 -0.00001 0.00000 -0.00060 -0.00060 -0.62522 D84 2.34005 -0.00001 0.00000 -0.00091 -0.00091 2.33914 D85 1.98439 -0.00002 0.00000 -0.00121 -0.00121 1.98318 D86 0.31580 -0.00001 0.00000 -0.00085 -0.00085 0.31496 D87 3.10284 -0.00001 0.00000 -0.00041 -0.00041 3.10242 D88 -0.05580 0.00001 0.00000 -0.00115 -0.00115 -0.05695 D89 1.74458 0.00001 0.00000 -0.00142 -0.00142 1.74316 D90 -1.98413 0.00001 0.00000 -0.00009 -0.00009 -1.98422 D91 -1.17466 0.00001 0.00000 -0.00060 -0.00060 -1.17525 D92 0.62572 0.00000 0.00000 -0.00087 -0.00087 0.62485 D93 -3.10298 0.00001 0.00000 0.00046 0.00046 -3.10252 D94 1.61243 0.00000 0.00000 -0.00021 -0.00021 1.61222 D95 -2.87038 0.00000 0.00000 -0.00048 -0.00048 -2.87086 D96 -0.31590 0.00000 0.00000 0.00085 0.00085 -0.31505 D97 0.55882 -0.00002 0.00000 -0.00125 -0.00125 0.55756 D98 0.85809 0.00000 0.00000 -0.00019 -0.00019 0.85790 D99 -1.38692 0.00000 0.00000 0.00041 0.00041 -1.38651 D100 2.31284 -0.00001 0.00000 -0.00096 -0.00096 2.31187 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002083 0.001800 NO RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-1.919784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965883 2.194017 -0.068484 2 1 0 -0.500915 1.284009 -0.399692 3 1 0 -2.038305 2.191056 -0.156102 4 6 0 -0.280664 3.392565 -0.223854 5 1 0 -0.834534 4.310311 -0.132071 6 6 0 1.099258 3.440693 -0.070974 7 1 0 1.686895 2.604546 -0.401956 8 1 0 1.601571 4.387952 -0.161158 9 6 0 -0.754783 1.848831 1.910942 10 1 0 -1.343408 2.684285 2.241930 11 1 0 -1.256262 0.901077 2.000615 12 6 0 0.625195 1.897914 2.064007 13 1 0 1.179672 0.980487 1.972673 14 6 0 1.309745 3.096703 1.908684 15 1 0 0.844145 4.006612 2.239164 16 1 0 2.382139 3.100532 1.996678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074248 0.000000 3 H 1.076000 1.801566 0.000000 4 C 1.389310 2.127309 2.130145 0.000000 5 H 2.121319 3.056375 2.437393 1.075850 0.000000 6 C 2.412263 2.705531 3.378334 1.389198 2.121207 7 H 2.704990 2.555453 3.756133 2.126966 3.056154 8 H 3.378425 3.756569 4.251479 2.130148 2.437515 9 C 2.020358 2.392176 2.457076 2.676800 3.199867 10 H 2.391841 3.106241 2.544939 2.776900 2.922121 11 H 2.457069 2.545321 2.631932 3.479593 4.043400 12 C 2.677074 2.777556 3.479806 2.879039 3.573965 13 H 3.200372 2.923117 4.043827 3.574273 4.424330 14 C 3.146827 3.448616 4.036456 2.676686 3.199290 15 H 3.447744 4.023098 4.164380 2.776455 2.921121 16 H 4.036820 4.165855 5.000193 3.479448 4.042539 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.075989 1.801611 0.000000 9 C 3.146344 3.447085 4.036476 0.000000 10 H 3.447940 4.022341 4.165358 1.074251 0.000000 11 H 4.036038 4.163692 4.999877 1.075993 1.801572 12 C 2.676386 2.776240 3.479218 1.389308 2.127307 13 H 3.199308 2.921251 4.042530 2.121308 3.056363 14 C 2.020316 2.392388 2.456976 2.412357 2.705617 15 H 2.392088 3.106692 2.545713 2.705609 2.556157 16 H 2.456965 2.546137 2.631158 3.378518 3.756741 11 12 13 14 15 11 H 0.000000 12 C 2.130161 0.000000 13 H 2.437388 1.075852 0.000000 14 C 3.378405 1.389183 2.121175 0.000000 15 H 3.756722 2.127258 3.056309 1.074214 0.000000 16 H 4.251539 2.130182 2.437436 1.076004 1.801445 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979935 -1.204046 0.256438 2 1 0 0.826226 -1.276622 1.317153 3 1 0 1.305694 -2.122664 -0.199410 4 6 0 1.412485 0.003364 -0.277645 5 1 0 1.804411 0.004642 -1.279566 6 6 0 0.974031 1.208210 0.257123 7 1 0 0.819565 1.278822 1.317860 8 1 0 1.295733 2.128803 -0.197593 9 6 0 -0.974237 -1.208398 -0.256436 10 1 0 -0.819808 -1.280214 -1.317101 11 1 0 -1.295860 -2.128533 0.199273 12 6 0 -1.412509 -0.003009 0.277543 13 1 0 -1.804859 -0.003605 1.279301 14 6 0 -0.979755 1.203953 -0.257056 15 1 0 -0.825285 1.275938 -1.317665 16 1 0 -1.305518 2.122994 0.197945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909258 4.0338937 2.4717412 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7639061610 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) = -231.619322368 A.U. after 10 cycles Convg = 0.6764D-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 0.000029757 0.000014297 0.000005718 2 1 -0.000009046 0.000000756 0.000002854 3 1 0.000007486 -0.000015164 -0.000009934 4 6 -0.000069940 0.000002152 0.000012922 5 1 -0.000006411 -0.000002774 0.000009273 6 6 0.000032289 -0.000012075 -0.000065237 7 1 0.000042990 0.000024761 0.000022010 8 1 0.000007094 -0.000005652 -0.000002603 9 6 0.000008013 0.000036438 -0.000006084 10 1 -0.000001475 -0.000019492 0.000016390 11 1 -0.000007433 0.000009062 0.000014932 12 6 -0.000045133 -0.000076675 0.000028770 13 1 -0.000004809 0.000000885 -0.000022329 14 6 0.000038101 0.000043347 -0.000027749 15 1 -0.000010588 0.000013295 0.000009450 16 1 -0.000010896 -0.000013161 0.000011619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076675 RMS 0.000025774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042616 RMS 0.000007178 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03404 0.00040 0.00506 0.00646 0.00723 Eigenvalues --- 0.00810 0.00876 0.00988 0.01052 0.01159 Eigenvalues --- 0.01187 0.01292 0.01305 0.01384 0.01708 Eigenvalues --- 0.01819 0.01846 0.02369 0.03096 0.03501 Eigenvalues --- 0.03659 0.04823 0.05036 0.05121 0.06273 Eigenvalues --- 0.06674 0.07171 0.09769 0.18435 0.23740 Eigenvalues --- 0.26067 0.28239 0.28905 0.30254 0.31710 Eigenvalues --- 0.32084 0.32944 0.35996 0.38354 0.40181 Eigenvalues --- 0.40579 0.41160 Eigenvectors required to have negative eigenvalues: R18 R4 R9 R6 R20 1 -0.32202 0.30011 0.21773 0.21389 -0.18830 R23 R19 D19 D96 R11 1 -0.18168 -0.15609 -0.13153 -0.13074 0.12981 RFO step: Lambda0=8.209176151D-10 Lambda=-2.04560137D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026738 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R3 2.62542 -0.00001 0.00000 -0.00003 -0.00003 2.62538 R4 3.81792 0.00000 0.00000 0.00017 0.00017 3.81809 R5 4.51992 0.00000 0.00000 0.00072 0.00072 4.52064 R6 4.64319 0.00000 0.00000 0.00017 0.00017 4.64335 R7 4.52056 0.00000 0.00000 0.00014 0.00014 4.52070 R8 5.24882 -0.00001 0.00000 -0.00081 -0.00081 5.24801 R9 4.64320 0.00000 0.00000 0.00020 0.00020 4.64340 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62520 0.00004 0.00000 0.00019 0.00019 2.62539 R12 5.05842 0.00000 0.00000 -0.00003 -0.00003 5.05839 R13 5.24758 0.00001 0.00000 0.00007 0.00007 5.24765 R14 5.24674 0.00001 0.00000 0.00063 0.00063 5.24737 R15 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R16 2.03332 0.00000 0.00000 0.00000 0.00000 2.03333 R17 5.05764 0.00002 0.00000 0.00068 0.00068 5.05832 R18 3.81784 0.00000 0.00000 0.00016 0.00016 3.81800 R19 4.52039 0.00001 0.00000 0.00030 0.00030 4.52069 R20 4.64299 0.00000 0.00000 0.00034 0.00034 4.64333 R21 5.24633 0.00002 0.00000 0.00106 0.00106 5.24740 R22 4.52096 -0.00001 0.00000 -0.00031 -0.00031 4.52065 R23 4.64301 0.00000 0.00000 0.00019 0.00019 4.64320 R24 2.03004 -0.00001 0.00000 0.00001 0.00001 2.03005 R25 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R26 2.62541 -0.00001 0.00000 -0.00003 -0.00003 2.62538 R27 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R28 2.62518 0.00003 0.00000 0.00024 0.00024 2.62541 R29 2.02997 0.00001 0.00000 0.00006 0.00006 2.03003 R30 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03334 A1 1.98663 -0.00001 0.00000 -0.00011 -0.00011 1.98652 A2 2.07469 0.00001 0.00000 0.00009 0.00009 2.07479 A3 2.14096 0.00000 0.00000 -0.00007 -0.00007 2.14090 A4 1.43541 0.00000 0.00000 0.00017 0.00017 1.43558 A5 2.07697 0.00000 0.00000 0.00005 0.00005 2.07702 A6 1.49262 0.00000 0.00000 0.00028 0.00028 1.49291 A7 1.52011 0.00000 0.00000 -0.00017 -0.00017 1.51994 A8 2.22235 0.00000 0.00000 -0.00008 -0.00008 2.22226 A9 0.76089 0.00000 0.00000 -0.00010 -0.00010 0.76079 A10 1.28156 0.00000 0.00000 0.00020 0.00020 1.28176 A11 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A12 2.10307 0.00000 0.00000 0.00013 0.00013 2.10320 A13 1.86648 0.00000 0.00000 -0.00001 -0.00001 1.86647 A14 2.06286 0.00000 0.00000 -0.00008 -0.00008 2.06278 A15 1.91000 0.00000 0.00000 -0.00029 -0.00029 1.90971 A16 1.51557 0.00000 0.00000 -0.00028 -0.00028 1.51528 A17 1.51499 0.00000 0.00000 0.00011 0.00011 1.51510 A18 1.67916 0.00000 0.00000 0.00025 0.00025 1.67941 A19 1.86635 0.00000 0.00000 0.00007 0.00007 1.86642 A20 1.03772 0.00000 0.00000 -0.00006 -0.00006 1.03766 A21 0.95665 0.00000 0.00000 -0.00009 -0.00009 0.95655 A22 2.07430 0.00002 0.00000 0.00050 0.00050 2.07480 A23 2.07716 0.00000 0.00000 -0.00009 -0.00009 2.07706 A24 1.46246 -0.00001 0.00000 -0.00028 -0.00028 1.46217 A25 1.77769 -0.00001 0.00000 -0.00011 -0.00011 1.77759 A26 2.22241 -0.00001 0.00000 -0.00017 -0.00017 2.22224 A27 1.98672 -0.00002 0.00000 -0.00022 -0.00022 1.98651 A28 2.14127 -0.00001 0.00000 -0.00035 -0.00035 2.14093 A29 1.43629 -0.00001 0.00000 -0.00057 -0.00057 1.43572 A30 2.28766 0.00000 0.00000 -0.00004 -0.00004 2.28763 A31 1.49317 0.00000 0.00000 -0.00020 -0.00020 1.49297 A32 1.51944 0.00000 0.00000 0.00031 0.00031 1.51974 A33 0.85939 0.00000 0.00000 -0.00006 -0.00006 0.85933 A34 0.85180 0.00000 0.00000 -0.00010 -0.00010 0.85170 A35 0.76081 0.00000 0.00000 -0.00004 -0.00004 0.76077 A36 1.77796 0.00000 0.00000 -0.00024 -0.00024 1.77773 A37 0.76083 0.00000 0.00000 -0.00006 -0.00006 0.76077 A38 0.85931 0.00000 0.00000 0.00001 0.00001 0.85932 A39 2.14050 0.00000 0.00000 0.00034 0.00034 2.14084 A40 1.49270 0.00000 0.00000 0.00019 0.00019 1.49289 A41 0.85168 0.00000 0.00000 -0.00001 -0.00001 0.85167 A42 1.43503 0.00000 0.00000 0.00052 0.00052 1.43555 A43 1.52011 0.00000 0.00000 -0.00019 -0.00019 1.51991 A44 2.22262 0.00000 0.00000 -0.00025 -0.00025 2.22236 A45 2.28762 0.00000 0.00000 0.00002 0.00002 2.28764 A46 1.46214 0.00000 0.00000 0.00001 0.00001 1.46215 A47 1.98665 -0.00001 0.00000 -0.00011 -0.00011 1.98654 A48 2.07469 0.00001 0.00000 0.00000 0.00000 2.07469 A49 2.07701 0.00000 0.00000 0.00006 0.00006 2.07707 A50 1.03753 0.00000 0.00000 0.00010 0.00010 1.03763 A51 0.95628 0.00001 0.00000 0.00030 0.00030 0.95657 A52 1.51594 0.00000 0.00000 -0.00056 -0.00056 1.51539 A53 1.86643 0.00000 0.00000 -0.00003 -0.00003 1.86640 A54 1.67943 0.00001 0.00000 0.00002 0.00002 1.67945 A55 1.90980 0.00000 0.00000 -0.00018 -0.00018 1.90962 A56 1.86606 0.00001 0.00000 0.00033 0.00033 1.86639 A57 1.51531 0.00000 0.00000 -0.00012 -0.00012 1.51519 A58 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 A59 2.10323 0.00000 0.00000 -0.00008 -0.00008 2.10315 A60 2.06282 0.00000 0.00000 -0.00002 -0.00002 2.06280 A61 0.76084 0.00000 0.00000 -0.00005 -0.00005 0.76079 A62 2.14090 0.00000 0.00000 0.00005 0.00005 2.14095 A63 1.49332 -0.00001 0.00000 -0.00028 -0.00028 1.49304 A64 2.22212 0.00000 0.00000 0.00016 0.00016 2.22228 A65 1.43588 0.00000 0.00000 -0.00016 -0.00016 1.43573 A66 1.51942 0.00001 0.00000 0.00038 0.00038 1.51980 A67 2.07484 -0.00001 0.00000 -0.00007 -0.00007 2.07478 A68 2.07721 -0.00001 0.00000 -0.00016 -0.00016 2.07705 A69 1.98647 0.00001 0.00000 0.00001 0.00001 1.98648 A70 1.28215 0.00000 0.00000 -0.00026 -0.00026 1.28188 D1 -2.31224 0.00000 0.00000 0.00004 0.00004 -2.31221 D2 1.38661 0.00001 0.00000 -0.00003 -0.00003 1.38658 D3 -0.55869 0.00000 0.00000 0.00029 0.00029 -0.55840 D4 -0.85776 0.00000 0.00000 -0.00006 -0.00006 -0.85782 D5 2.87056 0.00000 0.00000 0.00036 0.00036 2.87092 D6 -0.62549 0.00000 0.00000 0.00036 0.00036 -0.62512 D7 -1.74453 0.00000 0.00000 0.00047 0.00047 -1.74406 D8 0.31511 0.00001 0.00000 0.00034 0.00034 0.31546 D9 3.10225 0.00001 0.00000 0.00034 0.00034 3.10259 D10 1.98320 0.00000 0.00000 0.00045 0.00045 1.98365 D11 -1.61317 0.00001 0.00000 0.00064 0.00064 -1.61254 D12 1.17396 0.00001 0.00000 0.00064 0.00064 1.17460 D13 0.05492 0.00000 0.00000 0.00074 0.00074 0.05566 D14 -1.18486 0.00000 0.00000 0.00013 0.00013 -1.18474 D15 -1.64661 0.00000 0.00000 0.00023 0.00023 -1.64638 D16 3.09500 0.00000 0.00000 0.00000 0.00000 3.09500 D17 -1.11917 0.00000 0.00000 -0.00020 -0.00020 -1.11937 D18 0.62490 -0.00001 0.00000 0.00003 0.00003 0.62493 D19 -3.10302 0.00000 0.00000 0.00030 0.00030 -3.10272 D20 -0.76323 0.00000 0.00000 0.00003 0.00003 -0.76320 D21 -1.19520 0.00000 0.00000 0.00023 0.00023 -1.19498 D22 -1.17553 0.00000 0.00000 0.00054 0.00054 -1.17499 D23 -2.87114 -0.00001 0.00000 0.00003 0.00003 -2.87111 D24 -0.31588 0.00000 0.00000 0.00031 0.00031 -0.31557 D25 2.02391 0.00000 0.00000 0.00004 0.00004 2.02395 D26 1.59194 0.00000 0.00000 0.00023 0.00023 1.59217 D27 1.61161 0.00000 0.00000 0.00054 0.00054 1.61215 D28 1.38780 -0.00001 0.00000 0.00025 0.00025 1.38805 D29 -2.34012 0.00000 0.00000 0.00052 0.00052 -2.33960 D30 -0.00033 0.00000 0.00000 0.00025 0.00025 -0.00008 D31 -0.43230 0.00000 0.00000 0.00044 0.00044 -0.43186 D32 -0.41263 0.00000 0.00000 0.00075 0.00075 -0.41187 D33 1.74335 -0.00001 0.00000 0.00036 0.00036 1.74371 D34 -1.98457 0.00000 0.00000 0.00064 0.00064 -1.98394 D35 0.35522 0.00000 0.00000 0.00036 0.00036 0.35559 D36 -0.07675 -0.00001 0.00000 0.00056 0.00056 -0.07619 D37 -0.05708 0.00000 0.00000 0.00087 0.00087 -0.05621 D38 2.46236 0.00000 0.00000 0.00013 0.00013 2.46249 D39 1.43394 0.00000 0.00000 0.00022 0.00022 1.43416 D40 1.98438 0.00000 0.00000 -0.00053 -0.00053 1.98386 D41 -2.14337 -0.00001 0.00000 -0.00042 -0.00042 -2.14379 D42 -1.67682 0.00000 0.00000 0.00006 0.00006 -1.67676 D43 -2.70524 0.00000 0.00000 0.00015 0.00015 -2.70509 D44 -2.15480 0.00000 0.00000 -0.00059 -0.00059 -2.15539 D45 0.00064 0.00000 0.00000 -0.00049 -0.00049 0.00015 D46 -2.53056 0.00000 0.00000 0.00045 0.00045 -2.53011 D47 2.72421 0.00000 0.00000 0.00054 0.00054 2.72475 D48 -3.00854 0.00000 0.00000 -0.00021 -0.00021 -3.00875 D49 -0.85310 0.00000 0.00000 -0.00010 -0.00010 -0.85320 D50 -0.90341 0.00000 0.00000 0.00044 0.00044 -0.90297 D51 1.11990 0.00000 0.00000 -0.00022 -0.00022 1.11968 D52 -3.09451 0.00000 0.00000 -0.00024 -0.00024 -3.09476 D53 1.18454 0.00000 0.00000 0.00017 0.00017 1.18470 D54 1.64614 0.00000 0.00000 0.00018 0.00018 1.64632 D55 0.85318 0.00000 0.00000 -0.00001 -0.00001 0.85317 D56 0.00064 0.00000 0.00000 -0.00049 -0.00049 0.00015 D57 2.14470 0.00000 0.00000 -0.00054 -0.00054 2.14416 D58 3.00915 0.00000 0.00000 -0.00043 -0.00043 3.00872 D59 2.15661 0.00000 0.00000 -0.00091 -0.00091 2.15570 D60 -1.98251 0.00000 0.00000 -0.00096 -0.00096 -1.98348 D61 2.52927 0.00000 0.00000 0.00041 0.00041 2.52967 D62 1.67672 0.00000 0.00000 -0.00007 -0.00007 1.67665 D63 -2.46240 0.00000 0.00000 -0.00012 -0.00012 -2.46252 D64 -2.72563 0.00000 0.00000 0.00042 0.00042 -2.72521 D65 2.70501 0.00000 0.00000 -0.00005 -0.00005 2.70496 D66 -1.43411 0.00000 0.00000 -0.00011 -0.00011 -1.43422 D67 -0.90203 -0.00002 0.00000 -0.00070 -0.00070 -0.90273 D68 0.43113 0.00000 0.00000 0.00044 0.00044 0.43156 D69 0.07517 0.00001 0.00000 0.00068 0.00068 0.07585 D70 -1.59305 0.00000 0.00000 0.00064 0.00064 -1.59241 D71 1.19441 0.00000 0.00000 0.00031 0.00031 1.19472 D72 0.41058 0.00000 0.00000 0.00076 0.00076 0.41135 D73 0.05463 0.00001 0.00000 0.00101 0.00101 0.05564 D74 -1.61360 0.00001 0.00000 0.00097 0.00097 -1.61263 D75 1.17387 0.00000 0.00000 0.00063 0.00063 1.17450 D76 -0.00033 0.00000 0.00000 0.00025 0.00025 -0.00008 D77 -0.35629 0.00001 0.00000 0.00050 0.00050 -0.35579 D78 -2.02451 0.00000 0.00000 0.00046 0.00046 -2.02405 D79 0.76296 0.00000 0.00000 0.00012 0.00012 0.76308 D80 -1.38851 -0.00001 0.00000 0.00019 0.00019 -1.38832 D81 -1.74446 0.00000 0.00000 0.00044 0.00044 -1.74402 D82 2.87050 0.00000 0.00000 0.00040 0.00040 2.87090 D83 -0.62522 -0.00001 0.00000 0.00006 0.00006 -0.62516 D84 2.33914 0.00000 0.00000 0.00031 0.00031 2.33945 D85 1.98318 0.00001 0.00000 0.00056 0.00056 1.98374 D86 0.31496 0.00000 0.00000 0.00051 0.00051 0.31547 D87 3.10242 0.00000 0.00000 0.00018 0.00018 3.10260 D88 -0.05695 0.00000 0.00000 0.00072 0.00072 -0.05623 D89 1.74316 0.00000 0.00000 0.00055 0.00055 1.74371 D90 -1.98422 0.00000 0.00000 0.00015 0.00015 -1.98407 D91 -1.17525 -0.00001 0.00000 0.00037 0.00037 -1.17489 D92 0.62485 -0.00001 0.00000 0.00020 0.00020 0.62505 D93 -3.10252 -0.00001 0.00000 -0.00020 -0.00020 -3.10272 D94 1.61222 -0.00001 0.00000 0.00004 0.00004 1.61226 D95 -2.87086 -0.00001 0.00000 -0.00013 -0.00013 -2.87099 D96 -0.31505 -0.00001 0.00000 -0.00053 -0.00053 -0.31558 D97 0.55756 0.00002 0.00000 0.00065 0.00065 0.55822 D98 0.85790 0.00001 0.00000 -0.00003 -0.00003 0.85788 D99 -1.38651 0.00001 0.00000 -0.00011 -0.00011 -1.38662 D100 2.31187 0.00002 0.00000 0.00033 0.00033 2.31220 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001296 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-1.018709D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3918 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4571 -DE/DX = 0.0 ! ! R7 R(2,9) 2.3922 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7776 -DE/DX = 0.0 ! ! R9 R(3,9) 2.4571 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R11 R(4,6) 1.3892 -DE/DX = 0.0 ! ! R12 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R13 R(4,10) 2.7769 -DE/DX = 0.0 ! ! R14 R(4,15) 2.7765 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,8) 1.076 -DE/DX = 0.0 ! ! R17 R(6,12) 2.6764 -DE/DX = 0.0 ! ! R18 R(6,14) 2.0203 -DE/DX = 0.0 ! ! R19 R(6,15) 2.3921 -DE/DX = 0.0 ! ! R20 R(6,16) 2.457 -DE/DX = 0.0 ! ! R21 R(7,12) 2.7762 -DE/DX = 0.0 ! ! R22 R(7,14) 2.3924 -DE/DX = 0.0 ! ! R23 R(8,14) 2.457 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R25 R(9,11) 1.076 -DE/DX = 0.0 ! ! R26 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R27 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R28 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R29 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R30 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8256 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8712 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.6683 -DE/DX = 0.0 ! ! A4 A(2,1,11) 82.2428 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.0017 -DE/DX = 0.0 ! ! A6 A(3,1,10) 85.5211 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.0959 -DE/DX = 0.0 ! ! A8 A(4,1,11) 127.3312 -DE/DX = 0.0 ! ! A9 A(10,1,11) 43.5955 -DE/DX = 0.0 ! ! A10 A(1,2,12) 73.4277 -DE/DX = 0.0 ! ! A11 A(1,4,5) 118.194 -DE/DX = 0.0 ! ! A12 A(1,4,6) 120.4971 -DE/DX = 0.0 ! ! A13 A(1,4,15) 106.9417 -DE/DX = 0.0 ! ! A14 A(5,4,6) 118.1929 -DE/DX = 0.0 ! ! A15 A(5,4,9) 109.4348 -DE/DX = 0.0 ! ! A16 A(5,4,10) 86.8355 -DE/DX = 0.0 ! ! A17 A(5,4,15) 86.8026 -DE/DX = 0.0 ! ! A18 A(6,4,9) 96.2088 -DE/DX = 0.0 ! ! A19 A(6,4,10) 106.934 -DE/DX = 0.0 ! ! A20 A(9,4,15) 59.4571 -DE/DX = 0.0 ! ! A21 A(10,4,15) 54.8117 -DE/DX = 0.0 ! ! A22 A(4,6,7) 118.8486 -DE/DX = 0.0 ! ! A23 A(4,6,8) 119.0123 -DE/DX = 0.0 ! ! A24 A(4,6,12) 83.7926 -DE/DX = 0.0 ! ! A25 A(4,6,14) 101.8544 -DE/DX = 0.0 ! ! A26 A(4,6,16) 127.3346 -DE/DX = 0.0 ! ! A27 A(7,6,8) 113.8309 -DE/DX = 0.0 ! ! A28 A(7,6,15) 122.6859 -DE/DX = 0.0 ! ! A29 A(7,6,16) 82.2935 -DE/DX = 0.0 ! ! A30 A(8,6,12) 131.0735 -DE/DX = 0.0 ! ! A31 A(8,6,15) 85.5526 -DE/DX = 0.0 ! ! A32 A(8,6,16) 87.0573 -DE/DX = 0.0 ! ! A33 A(12,6,15) 49.2396 -DE/DX = 0.0 ! ! A34 A(12,6,16) 48.8044 -DE/DX = 0.0 ! ! A35 A(15,6,16) 43.5912 -DE/DX = 0.0 ! ! A36 A(1,9,12) 101.8699 -DE/DX = 0.0 ! ! A37 A(2,9,3) 43.5924 -DE/DX = 0.0 ! ! A38 A(2,9,4) 49.2347 -DE/DX = 0.0 ! ! A39 A(2,9,10) 122.6417 -DE/DX = 0.0 ! ! A40 A(2,9,11) 85.5256 -DE/DX = 0.0 ! ! A41 A(3,9,4) 48.7975 -DE/DX = 0.0 ! ! A42 A(3,9,10) 82.2211 -DE/DX = 0.0 ! ! A43 A(3,9,11) 87.0956 -DE/DX = 0.0 ! ! A44 A(3,9,12) 127.3465 -DE/DX = 0.0 ! ! A45 A(4,9,11) 131.0707 -DE/DX = 0.0 ! ! A46 A(4,9,12) 83.7745 -DE/DX = 0.0 ! ! A47 A(10,9,11) 113.8265 -DE/DX = 0.0 ! ! A48 A(10,9,12) 118.871 -DE/DX = 0.0 ! ! A49 A(11,9,12) 119.0039 -DE/DX = 0.0 ! ! A50 A(2,12,6) 59.446 -DE/DX = 0.0 ! ! A51 A(2,12,7) 54.7906 -DE/DX = 0.0 ! ! A52 A(2,12,13) 86.8572 -DE/DX = 0.0 ! ! A53 A(2,12,14) 106.9383 -DE/DX = 0.0 ! ! A54 A(6,12,9) 96.2241 -DE/DX = 0.0 ! ! A55 A(6,12,13) 109.4234 -DE/DX = 0.0 ! ! A56 A(7,12,9) 106.9171 -DE/DX = 0.0 ! ! A57 A(7,12,13) 86.8211 -DE/DX = 0.0 ! ! A58 A(9,12,13) 118.193 -DE/DX = 0.0 ! ! A59 A(9,12,14) 120.5062 -DE/DX = 0.0 ! ! A60 A(13,12,14) 118.1911 -DE/DX = 0.0 ! ! A61 A(7,14,8) 43.5927 -DE/DX = 0.0 ! ! A62 A(7,14,15) 122.6644 -DE/DX = 0.0 ! ! A63 A(7,14,16) 85.5608 -DE/DX = 0.0 ! ! A64 A(8,14,12) 127.3178 -DE/DX = 0.0 ! ! A65 A(8,14,15) 82.2699 -DE/DX = 0.0 ! ! A66 A(8,14,16) 87.0564 -DE/DX = 0.0 ! ! A67 A(12,14,15) 118.8798 -DE/DX = 0.0 ! ! A68 A(12,14,16) 119.0155 -DE/DX = 0.0 ! ! A69 A(15,14,16) 113.8163 -DE/DX = 0.0 ! ! A70 A(4,15,14) 73.4616 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) -132.4818 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 79.4467 -DE/DX = 0.0 ! ! D3 D(10,1,2,12) -32.0108 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -49.146 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 164.4711 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -35.8377 -DE/DX = 0.0 ! ! D7 D(2,1,4,15) -99.9544 -DE/DX = 0.0 ! ! D8 D(3,1,4,5) 18.0547 -DE/DX = 0.0 ! ! D9 D(3,1,4,6) 177.7458 -DE/DX = 0.0 ! ! D10 D(3,1,4,15) 113.6292 -DE/DX = 0.0 ! ! D11 D(11,1,4,5) -92.428 -DE/DX = 0.0 ! ! D12 D(11,1,4,6) 67.2631 -DE/DX = 0.0 ! ! D13 D(11,1,4,15) 3.1464 -DE/DX = 0.0 ! ! D14 D(1,2,12,6) -67.8877 -DE/DX = 0.0 ! ! D15 D(1,2,12,7) -94.3441 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 177.3307 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -64.1237 -DE/DX = 0.0 ! ! D18 D(1,4,6,7) 35.8042 -DE/DX = 0.0 ! ! D19 D(1,4,6,8) -177.79 -DE/DX = 0.0 ! ! D20 D(1,4,6,12) -43.7298 -DE/DX = 0.0 ! ! D21 D(1,4,6,14) -68.4801 -DE/DX = 0.0 ! ! D22 D(1,4,6,16) -67.3528 -DE/DX = 0.0 ! ! D23 D(5,4,6,7) -164.5045 -DE/DX = 0.0 ! ! D24 D(5,4,6,8) -18.0987 -DE/DX = 0.0 ! ! D25 D(5,4,6,12) 115.9615 -DE/DX = 0.0 ! ! D26 D(5,4,6,14) 91.2113 -DE/DX = 0.0 ! ! D27 D(5,4,6,16) 92.3386 -DE/DX = 0.0 ! ! D28 D(9,4,6,7) 79.5151 -DE/DX = 0.0 ! ! D29 D(9,4,6,8) -134.0791 -DE/DX = 0.0 ! ! D30 D(9,4,6,12) -0.0189 -DE/DX = 0.0 ! ! D31 D(9,4,6,14) -24.7692 -DE/DX = 0.0 ! ! D32 D(9,4,6,16) -23.6419 -DE/DX = 0.0 ! ! D33 D(10,4,6,7) 99.8867 -DE/DX = 0.0 ! ! D34 D(10,4,6,8) -113.7075 -DE/DX = 0.0 ! ! D35 D(10,4,6,12) 20.3527 -DE/DX = 0.0 ! ! D36 D(10,4,6,14) -4.3976 -DE/DX = 0.0 ! ! D37 D(10,4,6,16) -3.2702 -DE/DX = 0.0 ! ! D38 D(5,4,9,2) 141.0829 -DE/DX = 0.0 ! ! D39 D(5,4,9,3) 82.159 -DE/DX = 0.0 ! ! D40 D(5,4,9,11) 113.6967 -DE/DX = 0.0 ! ! D41 D(5,4,9,12) -122.8058 -DE/DX = 0.0 ! ! D42 D(6,4,9,2) -96.0748 -DE/DX = 0.0 ! ! D43 D(6,4,9,3) -154.9987 -DE/DX = 0.0 ! ! D44 D(6,4,9,11) -123.461 -DE/DX = 0.0 ! ! D45 D(6,4,9,12) 0.0365 -DE/DX = 0.0 ! ! D46 D(15,4,9,2) -144.9904 -DE/DX = 0.0 ! ! D47 D(15,4,9,3) 156.0857 -DE/DX = 0.0 ! ! D48 D(15,4,9,11) -172.3766 -DE/DX = 0.0 ! ! D49 D(15,4,9,12) -48.8791 -DE/DX = 0.0 ! ! D50 D(9,4,10,1) -51.7617 -DE/DX = 0.0 ! ! D51 D(1,4,15,14) 64.1656 -DE/DX = 0.0 ! ! D52 D(5,4,15,14) -177.3026 -DE/DX = 0.0 ! ! D53 D(9,4,15,14) 67.869 -DE/DX = 0.0 ! ! D54 D(10,4,15,14) 94.3168 -DE/DX = 0.0 ! ! D55 D(4,6,12,2) 48.8838 -DE/DX = 0.0 ! ! D56 D(4,6,12,9) 0.0365 -DE/DX = 0.0 ! ! D57 D(4,6,12,13) 122.8824 -DE/DX = 0.0 ! ! D58 D(8,6,12,2) 172.4118 -DE/DX = 0.0 ! ! D59 D(8,6,12,9) 123.5646 -DE/DX = 0.0 ! ! D60 D(8,6,12,13) -113.5896 -DE/DX = 0.0 ! ! D61 D(15,6,12,2) 144.9162 -DE/DX = 0.0 ! ! D62 D(15,6,12,9) 96.069 -DE/DX = 0.0 ! ! D63 D(15,6,12,13) -141.0852 -DE/DX = 0.0 ! ! D64 D(16,6,12,2) -156.1672 -DE/DX = 0.0 ! ! D65 D(16,6,12,9) 154.9855 -DE/DX = 0.0 ! ! D66 D(16,6,12,13) -82.1686 -DE/DX = 0.0 ! ! D67 D(6,7,12,14) -51.6825 -DE/DX = 0.0 ! ! D68 D(1,9,12,6) 24.7017 -DE/DX = 0.0 ! ! D69 D(1,9,12,7) 4.3069 -DE/DX = 0.0 ! ! D70 D(1,9,12,13) -91.2752 -DE/DX = 0.0 ! ! D71 D(1,9,12,14) 68.4349 -DE/DX = 0.0 ! ! D72 D(3,9,12,6) 23.5247 -DE/DX = 0.0 ! ! D73 D(3,9,12,7) 3.1299 -DE/DX = 0.0 ! ! D74 D(3,9,12,13) -92.4522 -DE/DX = 0.0 ! ! D75 D(3,9,12,14) 67.2578 -DE/DX = 0.0 ! ! D76 D(4,9,12,6) -0.0189 -DE/DX = 0.0 ! ! D77 D(4,9,12,7) -20.4137 -DE/DX = 0.0 ! ! D78 D(4,9,12,13) -115.9958 -DE/DX = 0.0 ! ! D79 D(4,9,12,14) 43.7142 -DE/DX = 0.0 ! ! D80 D(10,9,12,6) -79.5556 -DE/DX = 0.0 ! ! D81 D(10,9,12,7) -99.9504 -DE/DX = 0.0 ! ! D82 D(10,9,12,13) 164.4675 -DE/DX = 0.0 ! ! D83 D(10,9,12,14) -35.8225 -DE/DX = 0.0 ! ! D84 D(11,9,12,6) 134.0226 -DE/DX = 0.0 ! ! D85 D(11,9,12,7) 113.6278 -DE/DX = 0.0 ! ! D86 D(11,9,12,13) 18.0457 -DE/DX = 0.0 ! ! D87 D(11,9,12,14) 177.7558 -DE/DX = 0.0 ! ! D88 D(2,12,14,8) -3.2629 -DE/DX = 0.0 ! ! D89 D(2,12,14,15) 99.8755 -DE/DX = 0.0 ! ! D90 D(2,12,14,16) -113.6874 -DE/DX = 0.0 ! ! D91 D(9,12,14,8) -67.3369 -DE/DX = 0.0 ! ! D92 D(9,12,14,15) 35.8015 -DE/DX = 0.0 ! ! D93 D(9,12,14,16) -177.7614 -DE/DX = 0.0 ! ! D94 D(13,12,14,8) 92.3735 -DE/DX = 0.0 ! ! D95 D(13,12,14,15) -164.4881 -DE/DX = 0.0 ! ! D96 D(13,12,14,16) -18.051 -DE/DX = 0.0 ! ! D97 D(7,14,15,4) 31.9461 -DE/DX = 0.0 ! ! D98 D(8,14,15,4) 49.1542 -DE/DX = 0.0 ! ! D99 D(12,14,15,4) -79.4413 -DE/DX = 0.0 ! ! D100 D(16,14,15,4) 132.4605 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965883 2.194017 -0.068484 2 1 0 -0.500915 1.284009 -0.399692 3 1 0 -2.038305 2.191056 -0.156102 4 6 0 -0.280664 3.392565 -0.223854 5 1 0 -0.834534 4.310311 -0.132071 6 6 0 1.099258 3.440693 -0.070974 7 1 0 1.686895 2.604546 -0.401956 8 1 0 1.601571 4.387952 -0.161158 9 6 0 -0.754783 1.848831 1.910942 10 1 0 -1.343408 2.684285 2.241930 11 1 0 -1.256262 0.901077 2.000615 12 6 0 0.625195 1.897914 2.064007 13 1 0 1.179672 0.980487 1.972673 14 6 0 1.309745 3.096703 1.908684 15 1 0 0.844145 4.006612 2.239164 16 1 0 2.382139 3.100532 1.996678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074248 0.000000 3 H 1.076000 1.801566 0.000000 4 C 1.389310 2.127309 2.130145 0.000000 5 H 2.121319 3.056375 2.437393 1.075850 0.000000 6 C 2.412263 2.705531 3.378334 1.389198 2.121207 7 H 2.704990 2.555453 3.756133 2.126966 3.056154 8 H 3.378425 3.756569 4.251479 2.130148 2.437515 9 C 2.020358 2.392176 2.457076 2.676800 3.199867 10 H 2.391841 3.106241 2.544939 2.776900 2.922121 11 H 2.457069 2.545321 2.631932 3.479593 4.043400 12 C 2.677074 2.777556 3.479806 2.879039 3.573965 13 H 3.200372 2.923117 4.043827 3.574273 4.424330 14 C 3.146827 3.448616 4.036456 2.676686 3.199290 15 H 3.447744 4.023098 4.164380 2.776455 2.921121 16 H 4.036820 4.165855 5.000193 3.479448 4.042539 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.075989 1.801611 0.000000 9 C 3.146344 3.447085 4.036476 0.000000 10 H 3.447940 4.022341 4.165358 1.074251 0.000000 11 H 4.036038 4.163692 4.999877 1.075993 1.801572 12 C 2.676386 2.776240 3.479218 1.389308 2.127307 13 H 3.199308 2.921251 4.042530 2.121308 3.056363 14 C 2.020316 2.392388 2.456976 2.412357 2.705617 15 H 2.392088 3.106692 2.545713 2.705609 2.556157 16 H 2.456965 2.546137 2.631158 3.378518 3.756741 11 12 13 14 15 11 H 0.000000 12 C 2.130161 0.000000 13 H 2.437388 1.075852 0.000000 14 C 3.378405 1.389183 2.121175 0.000000 15 H 3.756722 2.127258 3.056309 1.074214 0.000000 16 H 4.251539 2.130182 2.437436 1.076004 1.801445 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979935 -1.204046 0.256438 2 1 0 0.826226 -1.276622 1.317153 3 1 0 1.305694 -2.122664 -0.199410 4 6 0 1.412485 0.003364 -0.277645 5 1 0 1.804411 0.004642 -1.279566 6 6 0 0.974031 1.208210 0.257123 7 1 0 0.819565 1.278822 1.317860 8 1 0 1.295733 2.128803 -0.197593 9 6 0 -0.974237 -1.208398 -0.256436 10 1 0 -0.819808 -1.280214 -1.317101 11 1 0 -1.295860 -2.128533 0.199273 12 6 0 -1.412509 -0.003009 0.277543 13 1 0 -1.804859 -0.003605 1.279301 14 6 0 -0.979755 1.203953 -0.257056 15 1 0 -0.825285 1.275938 -1.317665 16 1 0 -1.305518 2.122994 0.197945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909258 4.0338937 2.4717412 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03226 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65472 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50794 -0.50755 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20680 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34114 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38826 0.41867 0.53030 0.53984 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88006 0.88844 0.89369 Alpha virt. eigenvalues -- 0.93599 0.97947 0.98264 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12134 1.14693 1.20027 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29578 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40627 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48859 1.61270 1.62738 1.67693 Alpha virt. eigenvalues -- 1.77730 1.95850 2.00053 2.28245 2.30821 Alpha virt. eigenvalues -- 2.75428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373135 0.397081 0.387643 0.438443 -0.042366 -0.112883 2 H 0.397081 0.474377 -0.024069 -0.049729 0.002274 0.000555 3 H 0.387643 -0.024069 0.471780 -0.044491 -0.002379 0.003387 4 C 0.438443 -0.049729 -0.044491 5.303859 0.407688 0.438413 5 H -0.042366 0.002274 -0.002379 0.407688 0.468742 -0.042384 6 C -0.112883 0.000555 0.003387 0.438413 -0.042384 5.373342 7 H 0.000555 0.001857 -0.000042 -0.049786 0.002277 0.397099 8 H 0.003386 -0.000042 -0.000062 -0.044472 -0.002377 0.387652 9 C 0.093337 -0.021007 -0.010555 -0.055815 0.000219 -0.018463 10 H -0.021030 0.000959 -0.000565 -0.006393 0.000397 0.000461 11 H -0.010552 -0.000564 -0.000292 0.001084 -0.000016 0.000187 12 C -0.055760 -0.006382 0.001084 -0.052647 0.000010 -0.055869 13 H 0.000218 0.000396 -0.000016 0.000010 0.000004 0.000215 14 C -0.018443 0.000460 0.000187 -0.055821 0.000214 0.093280 15 H 0.000460 -0.000005 -0.000011 -0.006398 0.000399 -0.021016 16 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010551 7 8 9 10 11 12 1 C 0.000555 0.003386 0.093337 -0.021030 -0.010552 -0.055760 2 H 0.001857 -0.000042 -0.021007 0.000959 -0.000564 -0.006382 3 H -0.000042 -0.000062 -0.010555 -0.000565 -0.000292 0.001084 4 C -0.049786 -0.044472 -0.055815 -0.006393 0.001084 -0.052647 5 H 0.002277 -0.002377 0.000219 0.000397 -0.000016 0.000010 6 C 0.397099 0.387652 -0.018463 0.000461 0.000187 -0.055869 7 H 0.474421 -0.024056 0.000462 -0.000005 -0.000011 -0.006398 8 H -0.024056 0.471710 0.000187 -0.000011 0.000000 0.001084 9 C 0.000462 0.000187 5.373142 0.397092 0.387646 0.438437 10 H -0.000005 -0.000011 0.397092 0.474393 -0.024067 -0.049736 11 H -0.000011 0.000000 0.387646 -0.024067 0.471764 -0.044486 12 C -0.006398 0.001084 0.438437 -0.049736 -0.044486 5.303783 13 H 0.000398 -0.000016 -0.042362 0.002273 -0.002378 0.407693 14 C -0.021001 -0.010563 -0.112841 0.000560 0.003385 0.438441 15 H 0.000959 -0.000562 0.000558 0.001854 -0.000042 -0.049730 16 H -0.000562 -0.000293 0.003384 -0.000042 -0.000062 -0.044475 13 14 15 16 1 C 0.000218 -0.018443 0.000460 0.000187 2 H 0.000396 0.000460 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055821 -0.006398 0.001084 5 H 0.000004 0.000214 0.000399 -0.000016 6 C 0.000215 0.093280 -0.021016 -0.010551 7 H 0.000398 -0.021001 0.000959 -0.000562 8 H -0.000016 -0.010563 -0.000562 -0.000293 9 C -0.042362 -0.112841 0.000558 0.003384 10 H 0.002273 0.000560 0.001854 -0.000042 11 H -0.002378 0.003385 -0.000042 -0.000062 12 C 0.407693 0.438441 -0.049730 -0.044475 13 H 0.468703 -0.042381 0.002274 -0.002378 14 C -0.042381 5.373195 0.397096 0.387643 15 H 0.002274 0.397096 0.474373 -0.024076 16 H -0.002378 0.387643 -0.024076 0.471731 Mulliken atomic charges: 1 1 C -0.433410 2 H 0.223849 3 H 0.218401 4 C -0.225029 5 H 0.207317 6 C -0.433426 7 H 0.223832 8 H 0.218436 9 C -0.433421 10 H 0.223859 11 H 0.218404 12 C -0.225050 13 H 0.207347 14 C -0.433411 15 H 0.223867 16 H 0.218436 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008840 4 C -0.017713 6 C 0.008843 9 C 0.008842 12 C -0.017704 14 C 0.008891 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.0001 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3738 YY= -35.6424 ZZ= -36.8772 XY= -0.0207 XZ= -2.0266 YZ= -0.0056 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4093 YY= 3.3221 ZZ= 2.0872 XY= -0.0207 XZ= -2.0266 YZ= -0.0056 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0034 YYY= 0.0062 ZZZ= 0.0000 XYY= 0.0003 XXY= 0.0027 XXZ= 0.0036 XZZ= 0.0015 YZZ= -0.0025 YYZ= -0.0016 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6197 YYYY= -308.2077 ZZZZ= -86.4933 XXXY= -0.1404 XXXZ= -13.2459 YYYX= -0.0428 YYYZ= -0.0310 ZZZX= -2.6548 ZZZY= -0.0093 XXYY= -111.4812 XXZZ= -73.4599 YYZZ= -68.8245 XXYZ= -0.0127 YYXZ= -4.0288 ZZXY= -0.0065 N-N= 2.317639061610D+02 E-N=-1.001868933064D+03 KE= 2.312270693888D+02 1|1|UNPC-CHWS-119|FTS|RHF|3-21G|C6H10|RL1210|07-Mar-2013|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required|| 0,1|C,-0.9658829592,2.1940173851,-0.0684844326|H,-0.500915488,1.284008 67,-0.3996920388|H,-2.0383051999,2.1910563898,-0.1561020734|C,-0.28066 36329,3.3925654063,-0.2238535335|H,-0.8345338134,4.3103112349,-0.13207 05312|C,1.0992576164,3.440692899,-0.0709738816|H,1.6868954597,2.604545 838,-0.4019562498|H,1.6015706882,4.3879521075,-0.1611575362|C,-0.75478 28872,1.8488309758,1.9109423882|H,-1.3434076059,2.6842852481,2.2419297 252|H,-1.2562621369,0.9010767586,2.0006145363|C,0.6251952111,1.8979136 465,2.0640065371|H,1.1796716938,0.9804871736,1.9726729617|C,1.30974518 55,3.0967028346,1.9086837762|H,0.8441446706,4.0066119731,2.2391637457| H,2.3821387381,3.100532319,1.9966782068||Version=EM64W-G09RevC.01|Stat e=1-A|HF=-231.6193224|RMSD=6.764e-009|RMSF=2.577e-005|Dipole=0.0002343 ,0.000112,0.0000032|Quadrupole=2.2508831,1.8755289,-4.126412,0.3608228 ,-0.6746238,1.104837|PG=C01 [X(C6H10)]||@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 2 minutes 2.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 13:26:00 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: E:\computational labs\module 3\rl_chairtsopt1.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9658829592,2.1940173851,-0.0684844326 H,0,-0.500915488,1.28400867,-0.3996920388 H,0,-2.0383051999,2.1910563898,-0.1561020734 C,0,-0.2806636329,3.3925654063,-0.2238535335 H,0,-0.8345338134,4.3103112349,-0.1320705312 C,0,1.0992576164,3.440692899,-0.0709738816 H,0,1.6868954597,2.604545838,-0.4019562498 H,0,1.6015706882,4.3879521075,-0.1611575362 C,0,-0.7547828872,1.8488309758,1.9109423882 H,0,-1.3434076059,2.6842852481,2.2419297252 H,0,-1.2562621369,0.9010767586,2.0006145363 C,0,0.6251952111,1.8979136465,2.0640065371 H,0,1.1796716938,0.9804871736,1.9726729617 C,0,1.3097451855,3.0967028346,1.9086837762 H,0,0.8441446706,4.0066119731,2.2391637457 H,0,2.3821387381,3.100532319,1.9966782068 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0204 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3918 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4571 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.3922 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.7776 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.4571 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.3892 calculate D2E/DX2 analytically ! ! R12 R(4,9) 2.6768 calculate D2E/DX2 analytically ! ! R13 R(4,10) 2.7769 calculate D2E/DX2 analytically ! ! R14 R(4,15) 2.7765 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R17 R(6,12) 2.6764 calculate D2E/DX2 analytically ! ! R18 R(6,14) 2.0203 calculate D2E/DX2 analytically ! ! R19 R(6,15) 2.3921 calculate D2E/DX2 analytically ! ! R20 R(6,16) 2.457 calculate D2E/DX2 analytically ! ! R21 R(7,12) 2.7762 calculate D2E/DX2 analytically ! ! R22 R(7,14) 2.3924 calculate D2E/DX2 analytically ! ! R23 R(8,14) 2.457 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R26 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R27 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R28 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R30 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8256 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8712 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 122.6683 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 82.2428 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.0017 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 85.5211 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 87.0959 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 127.3312 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 43.5955 calculate D2E/DX2 analytically ! ! A10 A(1,2,12) 73.4277 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 118.194 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 120.4971 calculate D2E/DX2 analytically ! ! A13 A(1,4,15) 106.9417 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 118.1929 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 109.4348 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 86.8355 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 86.8026 calculate D2E/DX2 analytically ! ! A18 A(6,4,9) 96.2088 calculate D2E/DX2 analytically ! ! A19 A(6,4,10) 106.934 calculate D2E/DX2 analytically ! ! A20 A(9,4,15) 59.4571 calculate D2E/DX2 analytically ! ! A21 A(10,4,15) 54.8117 calculate D2E/DX2 analytically ! ! A22 A(4,6,7) 118.8486 calculate D2E/DX2 analytically ! ! A23 A(4,6,8) 119.0123 calculate D2E/DX2 analytically ! ! A24 A(4,6,12) 83.7926 calculate D2E/DX2 analytically ! ! A25 A(4,6,14) 101.8544 calculate D2E/DX2 analytically ! ! A26 A(4,6,16) 127.3346 calculate D2E/DX2 analytically ! ! A27 A(7,6,8) 113.8309 calculate D2E/DX2 analytically ! ! A28 A(7,6,15) 122.6859 calculate D2E/DX2 analytically ! ! A29 A(7,6,16) 82.2935 calculate D2E/DX2 analytically ! ! A30 A(8,6,12) 131.0735 calculate D2E/DX2 analytically ! ! A31 A(8,6,15) 85.5526 calculate D2E/DX2 analytically ! ! A32 A(8,6,16) 87.0573 calculate D2E/DX2 analytically ! ! A33 A(12,6,15) 49.2396 calculate D2E/DX2 analytically ! ! A34 A(12,6,16) 48.8044 calculate D2E/DX2 analytically ! ! A35 A(15,6,16) 43.5912 calculate D2E/DX2 analytically ! ! A36 A(1,9,12) 101.8699 calculate D2E/DX2 analytically ! ! A37 A(2,9,3) 43.5924 calculate D2E/DX2 analytically ! ! A38 A(2,9,4) 49.2347 calculate D2E/DX2 analytically ! ! A39 A(2,9,10) 122.6417 calculate D2E/DX2 analytically ! ! A40 A(2,9,11) 85.5256 calculate D2E/DX2 analytically ! ! A41 A(3,9,4) 48.7975 calculate D2E/DX2 analytically ! ! A42 A(3,9,10) 82.2211 calculate D2E/DX2 analytically ! ! A43 A(3,9,11) 87.0956 calculate D2E/DX2 analytically ! ! A44 A(3,9,12) 127.3465 calculate D2E/DX2 analytically ! ! A45 A(4,9,11) 131.0707 calculate D2E/DX2 analytically ! ! A46 A(4,9,12) 83.7745 calculate D2E/DX2 analytically ! ! A47 A(10,9,11) 113.8265 calculate D2E/DX2 analytically ! ! A48 A(10,9,12) 118.871 calculate D2E/DX2 analytically ! ! A49 A(11,9,12) 119.0039 calculate D2E/DX2 analytically ! ! A50 A(2,12,6) 59.446 calculate D2E/DX2 analytically ! ! A51 A(2,12,7) 54.7906 calculate D2E/DX2 analytically ! ! A52 A(2,12,13) 86.8572 calculate D2E/DX2 analytically ! ! A53 A(2,12,14) 106.9383 calculate D2E/DX2 analytically ! ! A54 A(6,12,9) 96.2241 calculate D2E/DX2 analytically ! ! A55 A(6,12,13) 109.4234 calculate D2E/DX2 analytically ! ! A56 A(7,12,9) 106.9171 calculate D2E/DX2 analytically ! ! A57 A(7,12,13) 86.8211 calculate D2E/DX2 analytically ! ! A58 A(9,12,13) 118.193 calculate D2E/DX2 analytically ! ! A59 A(9,12,14) 120.5062 calculate D2E/DX2 analytically ! ! A60 A(13,12,14) 118.1911 calculate D2E/DX2 analytically ! ! A61 A(7,14,8) 43.5927 calculate D2E/DX2 analytically ! ! A62 A(7,14,15) 122.6644 calculate D2E/DX2 analytically ! ! A63 A(7,14,16) 85.5608 calculate D2E/DX2 analytically ! ! A64 A(8,14,12) 127.3178 calculate D2E/DX2 analytically ! ! A65 A(8,14,15) 82.2699 calculate D2E/DX2 analytically ! ! A66 A(8,14,16) 87.0564 calculate D2E/DX2 analytically ! ! A67 A(12,14,15) 118.8798 calculate D2E/DX2 analytically ! ! A68 A(12,14,16) 119.0155 calculate D2E/DX2 analytically ! ! A69 A(15,14,16) 113.8163 calculate D2E/DX2 analytically ! ! A70 A(4,15,14) 73.4616 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) -132.4818 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 79.4467 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,12) -32.0108 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,12) -49.146 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 164.4711 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -35.8377 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,15) -99.9544 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,5) 18.0547 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,6) 177.7458 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,15) 113.6292 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,5) -92.428 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,6) 67.2631 calculate D2E/DX2 analytically ! ! D13 D(11,1,4,15) 3.1464 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,6) -67.8877 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,7) -94.3441 calculate D2E/DX2 analytically ! ! D16 D(1,2,12,13) 177.3307 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,14) -64.1237 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,7) 35.8042 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,8) -177.79 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,12) -43.7298 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,14) -68.4801 calculate D2E/DX2 analytically ! ! D22 D(1,4,6,16) -67.3528 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,7) -164.5045 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) -18.0987 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,12) 115.9615 calculate D2E/DX2 analytically ! ! D26 D(5,4,6,14) 91.2113 calculate D2E/DX2 analytically ! ! D27 D(5,4,6,16) 92.3386 calculate D2E/DX2 analytically ! ! D28 D(9,4,6,7) 79.5151 calculate D2E/DX2 analytically ! ! D29 D(9,4,6,8) -134.0791 calculate D2E/DX2 analytically ! ! D30 D(9,4,6,12) -0.0189 calculate D2E/DX2 analytically ! ! D31 D(9,4,6,14) -24.7692 calculate D2E/DX2 analytically ! ! D32 D(9,4,6,16) -23.6419 calculate D2E/DX2 analytically ! ! D33 D(10,4,6,7) 99.8867 calculate D2E/DX2 analytically ! ! D34 D(10,4,6,8) -113.7075 calculate D2E/DX2 analytically ! ! D35 D(10,4,6,12) 20.3527 calculate D2E/DX2 analytically ! ! D36 D(10,4,6,14) -4.3976 calculate D2E/DX2 analytically ! ! D37 D(10,4,6,16) -3.2702 calculate D2E/DX2 analytically ! ! D38 D(5,4,9,2) 141.0829 calculate D2E/DX2 analytically ! ! D39 D(5,4,9,3) 82.159 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,11) 113.6967 calculate D2E/DX2 analytically ! ! D41 D(5,4,9,12) -122.8058 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,2) -96.0748 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,3) -154.9987 calculate D2E/DX2 analytically ! ! D44 D(6,4,9,11) -123.461 calculate D2E/DX2 analytically ! ! D45 D(6,4,9,12) 0.0365 calculate D2E/DX2 analytically ! ! D46 D(15,4,9,2) -144.9904 calculate D2E/DX2 analytically ! ! D47 D(15,4,9,3) 156.0857 calculate D2E/DX2 analytically ! ! D48 D(15,4,9,11) -172.3766 calculate D2E/DX2 analytically ! ! D49 D(15,4,9,12) -48.8791 calculate D2E/DX2 analytically ! ! D50 D(9,4,10,1) -51.7617 calculate D2E/DX2 analytically ! ! D51 D(1,4,15,14) 64.1656 calculate D2E/DX2 analytically ! ! D52 D(5,4,15,14) -177.3026 calculate D2E/DX2 analytically ! ! D53 D(9,4,15,14) 67.869 calculate D2E/DX2 analytically ! ! D54 D(10,4,15,14) 94.3168 calculate D2E/DX2 analytically ! ! D55 D(4,6,12,2) 48.8838 calculate D2E/DX2 analytically ! ! D56 D(4,6,12,9) 0.0365 calculate D2E/DX2 analytically ! ! D57 D(4,6,12,13) 122.8824 calculate D2E/DX2 analytically ! ! D58 D(8,6,12,2) 172.4118 calculate D2E/DX2 analytically ! ! D59 D(8,6,12,9) 123.5646 calculate D2E/DX2 analytically ! ! D60 D(8,6,12,13) -113.5896 calculate D2E/DX2 analytically ! ! D61 D(15,6,12,2) 144.9162 calculate D2E/DX2 analytically ! ! D62 D(15,6,12,9) 96.069 calculate D2E/DX2 analytically ! ! D63 D(15,6,12,13) -141.0852 calculate D2E/DX2 analytically ! ! D64 D(16,6,12,2) -156.1672 calculate D2E/DX2 analytically ! ! D65 D(16,6,12,9) 154.9855 calculate D2E/DX2 analytically ! ! D66 D(16,6,12,13) -82.1686 calculate D2E/DX2 analytically ! ! D67 D(6,7,12,14) -51.6825 calculate D2E/DX2 analytically ! ! D68 D(1,9,12,6) 24.7017 calculate D2E/DX2 analytically ! ! D69 D(1,9,12,7) 4.3069 calculate D2E/DX2 analytically ! ! D70 D(1,9,12,13) -91.2752 calculate D2E/DX2 analytically ! ! D71 D(1,9,12,14) 68.4349 calculate D2E/DX2 analytically ! ! D72 D(3,9,12,6) 23.5247 calculate D2E/DX2 analytically ! ! D73 D(3,9,12,7) 3.1299 calculate D2E/DX2 analytically ! ! D74 D(3,9,12,13) -92.4522 calculate D2E/DX2 analytically ! ! D75 D(3,9,12,14) 67.2578 calculate D2E/DX2 analytically ! ! D76 D(4,9,12,6) -0.0189 calculate D2E/DX2 analytically ! ! D77 D(4,9,12,7) -20.4137 calculate D2E/DX2 analytically ! ! D78 D(4,9,12,13) -115.9958 calculate D2E/DX2 analytically ! ! D79 D(4,9,12,14) 43.7142 calculate D2E/DX2 analytically ! ! D80 D(10,9,12,6) -79.5556 calculate D2E/DX2 analytically ! ! D81 D(10,9,12,7) -99.9504 calculate D2E/DX2 analytically ! ! D82 D(10,9,12,13) 164.4675 calculate D2E/DX2 analytically ! ! D83 D(10,9,12,14) -35.8225 calculate D2E/DX2 analytically ! ! D84 D(11,9,12,6) 134.0226 calculate D2E/DX2 analytically ! ! D85 D(11,9,12,7) 113.6278 calculate D2E/DX2 analytically ! ! D86 D(11,9,12,13) 18.0457 calculate D2E/DX2 analytically ! ! D87 D(11,9,12,14) 177.7558 calculate D2E/DX2 analytically ! ! D88 D(2,12,14,8) -3.2629 calculate D2E/DX2 analytically ! ! D89 D(2,12,14,15) 99.8755 calculate D2E/DX2 analytically ! ! D90 D(2,12,14,16) -113.6874 calculate D2E/DX2 analytically ! ! D91 D(9,12,14,8) -67.3369 calculate D2E/DX2 analytically ! ! D92 D(9,12,14,15) 35.8015 calculate D2E/DX2 analytically ! ! D93 D(9,12,14,16) -177.7614 calculate D2E/DX2 analytically ! ! D94 D(13,12,14,8) 92.3735 calculate D2E/DX2 analytically ! ! D95 D(13,12,14,15) -164.4881 calculate D2E/DX2 analytically ! ! D96 D(13,12,14,16) -18.051 calculate D2E/DX2 analytically ! ! D97 D(7,14,15,4) 31.9461 calculate D2E/DX2 analytically ! ! D98 D(8,14,15,4) 49.1542 calculate D2E/DX2 analytically ! ! D99 D(12,14,15,4) -79.4413 calculate D2E/DX2 analytically ! ! D100 D(16,14,15,4) 132.4605 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 -0.965883 2.194017 -0.068484 2 1 0 -0.500915 1.284009 -0.399692 3 1 0 -2.038305 2.191056 -0.156102 4 6 0 -0.280664 3.392565 -0.223854 5 1 0 -0.834534 4.310311 -0.132071 6 6 0 1.099258 3.440693 -0.070974 7 1 0 1.686895 2.604546 -0.401956 8 1 0 1.601571 4.387952 -0.161158 9 6 0 -0.754783 1.848831 1.910942 10 1 0 -1.343408 2.684285 2.241930 11 1 0 -1.256262 0.901077 2.000615 12 6 0 0.625195 1.897914 2.064007 13 1 0 1.179672 0.980487 1.972673 14 6 0 1.309745 3.096703 1.908684 15 1 0 0.844145 4.006612 2.239164 16 1 0 2.382139 3.100532 1.996678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074248 0.000000 3 H 1.076000 1.801566 0.000000 4 C 1.389310 2.127309 2.130145 0.000000 5 H 2.121319 3.056375 2.437393 1.075850 0.000000 6 C 2.412263 2.705531 3.378334 1.389198 2.121207 7 H 2.704990 2.555453 3.756133 2.126966 3.056154 8 H 3.378425 3.756569 4.251479 2.130148 2.437515 9 C 2.020358 2.392176 2.457076 2.676800 3.199867 10 H 2.391841 3.106241 2.544939 2.776900 2.922121 11 H 2.457069 2.545321 2.631932 3.479593 4.043400 12 C 2.677074 2.777556 3.479806 2.879039 3.573965 13 H 3.200372 2.923117 4.043827 3.574273 4.424330 14 C 3.146827 3.448616 4.036456 2.676686 3.199290 15 H 3.447744 4.023098 4.164380 2.776455 2.921121 16 H 4.036820 4.165855 5.000193 3.479448 4.042539 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.075989 1.801611 0.000000 9 C 3.146344 3.447085 4.036476 0.000000 10 H 3.447940 4.022341 4.165358 1.074251 0.000000 11 H 4.036038 4.163692 4.999877 1.075993 1.801572 12 C 2.676386 2.776240 3.479218 1.389308 2.127307 13 H 3.199308 2.921251 4.042530 2.121308 3.056363 14 C 2.020316 2.392388 2.456976 2.412357 2.705617 15 H 2.392088 3.106692 2.545713 2.705609 2.556157 16 H 2.456965 2.546137 2.631158 3.378518 3.756741 11 12 13 14 15 11 H 0.000000 12 C 2.130161 0.000000 13 H 2.437388 1.075852 0.000000 14 C 3.378405 1.389183 2.121175 0.000000 15 H 3.756722 2.127258 3.056309 1.074214 0.000000 16 H 4.251539 2.130182 2.437436 1.076004 1.801445 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979935 -1.204046 0.256438 2 1 0 0.826226 -1.276622 1.317153 3 1 0 1.305694 -2.122664 -0.199410 4 6 0 1.412485 0.003364 -0.277645 5 1 0 1.804411 0.004642 -1.279566 6 6 0 0.974031 1.208210 0.257123 7 1 0 0.819565 1.278822 1.317860 8 1 0 1.295733 2.128803 -0.197593 9 6 0 -0.974237 -1.208398 -0.256436 10 1 0 -0.819808 -1.280214 -1.317101 11 1 0 -1.295860 -2.128533 0.199273 12 6 0 -1.412509 -0.003009 0.277543 13 1 0 -1.804859 -0.003605 1.279301 14 6 0 -0.979755 1.203953 -0.257056 15 1 0 -0.825285 1.275938 -1.317665 16 1 0 -1.305518 2.122994 0.197945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909258 4.0338937 2.4717412 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7639061610 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:\computational labs\module 3\rl_chairtsopt1.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) = -231.619322368 A.U. after 1 cycles Convg = 0.8129D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.11D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.07D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-12 7.14D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 6.23D-13 2.15D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.52D-14 6.44D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 6.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-12 3.91D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.87D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03226 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65472 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50794 -0.50755 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20680 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34114 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38826 0.41867 0.53030 0.53984 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88006 0.88844 0.89369 Alpha virt. eigenvalues -- 0.93599 0.97947 0.98264 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12134 1.14693 1.20027 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29578 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40627 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48859 1.61270 1.62738 1.67693 Alpha virt. eigenvalues -- 1.77730 1.95850 2.00053 2.28245 2.30821 Alpha virt. eigenvalues -- 2.75428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373135 0.397081 0.387643 0.438443 -0.042366 -0.112883 2 H 0.397081 0.474377 -0.024069 -0.049729 0.002274 0.000555 3 H 0.387643 -0.024069 0.471780 -0.044491 -0.002379 0.003387 4 C 0.438443 -0.049729 -0.044491 5.303859 0.407688 0.438413 5 H -0.042366 0.002274 -0.002379 0.407688 0.468742 -0.042384 6 C -0.112883 0.000555 0.003387 0.438413 -0.042384 5.373342 7 H 0.000555 0.001857 -0.000042 -0.049786 0.002277 0.397099 8 H 0.003386 -0.000042 -0.000062 -0.044472 -0.002377 0.387652 9 C 0.093337 -0.021007 -0.010555 -0.055815 0.000219 -0.018463 10 H -0.021030 0.000959 -0.000565 -0.006393 0.000397 0.000461 11 H -0.010552 -0.000564 -0.000292 0.001084 -0.000016 0.000187 12 C -0.055760 -0.006382 0.001084 -0.052647 0.000010 -0.055869 13 H 0.000218 0.000396 -0.000016 0.000010 0.000004 0.000215 14 C -0.018443 0.000460 0.000187 -0.055821 0.000214 0.093280 15 H 0.000460 -0.000005 -0.000011 -0.006398 0.000399 -0.021016 16 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010551 7 8 9 10 11 12 1 C 0.000555 0.003386 0.093337 -0.021030 -0.010552 -0.055760 2 H 0.001857 -0.000042 -0.021007 0.000959 -0.000564 -0.006382 3 H -0.000042 -0.000062 -0.010555 -0.000565 -0.000292 0.001084 4 C -0.049786 -0.044472 -0.055815 -0.006393 0.001084 -0.052647 5 H 0.002277 -0.002377 0.000219 0.000397 -0.000016 0.000010 6 C 0.397099 0.387652 -0.018463 0.000461 0.000187 -0.055869 7 H 0.474421 -0.024056 0.000462 -0.000005 -0.000011 -0.006398 8 H -0.024056 0.471710 0.000187 -0.000011 0.000000 0.001084 9 C 0.000462 0.000187 5.373142 0.397092 0.387646 0.438437 10 H -0.000005 -0.000011 0.397092 0.474393 -0.024067 -0.049736 11 H -0.000011 0.000000 0.387646 -0.024067 0.471764 -0.044486 12 C -0.006398 0.001084 0.438437 -0.049736 -0.044486 5.303784 13 H 0.000398 -0.000016 -0.042362 0.002273 -0.002378 0.407693 14 C -0.021001 -0.010563 -0.112841 0.000560 0.003385 0.438441 15 H 0.000959 -0.000562 0.000558 0.001854 -0.000042 -0.049730 16 H -0.000562 -0.000293 0.003384 -0.000042 -0.000062 -0.044475 13 14 15 16 1 C 0.000218 -0.018443 0.000460 0.000187 2 H 0.000396 0.000460 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055821 -0.006398 0.001084 5 H 0.000004 0.000214 0.000399 -0.000016 6 C 0.000215 0.093280 -0.021016 -0.010551 7 H 0.000398 -0.021001 0.000959 -0.000562 8 H -0.000016 -0.010563 -0.000562 -0.000293 9 C -0.042362 -0.112841 0.000558 0.003384 10 H 0.002273 0.000560 0.001854 -0.000042 11 H -0.002378 0.003385 -0.000042 -0.000062 12 C 0.407693 0.438441 -0.049730 -0.044475 13 H 0.468703 -0.042381 0.002274 -0.002378 14 C -0.042381 5.373195 0.397096 0.387643 15 H 0.002274 0.397096 0.474373 -0.024076 16 H -0.002378 0.387643 -0.024076 0.471731 Mulliken atomic charges: 1 1 C -0.433409 2 H 0.223849 3 H 0.218401 4 C -0.225029 5 H 0.207317 6 C -0.433426 7 H 0.223832 8 H 0.218436 9 C -0.433421 10 H 0.223859 11 H 0.218404 12 C -0.225050 13 H 0.207347 14 C -0.433411 15 H 0.223867 16 H 0.218436 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008840 4 C -0.017713 6 C 0.008843 9 C 0.008842 12 C -0.017704 14 C 0.008891 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084272 2 H -0.009714 3 H 0.017987 4 C -0.212500 5 H 0.027443 6 C 0.084179 7 H -0.009745 8 H 0.018068 9 C 0.084118 10 H -0.009713 11 H 0.018015 12 C -0.212409 13 H 0.027440 14 C 0.084220 15 H -0.009712 16 H 0.018053 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092545 2 H 0.000000 3 H 0.000000 4 C -0.185057 5 H 0.000000 6 C 0.092501 7 H 0.000000 8 H 0.000000 9 C 0.092419 10 H 0.000000 11 H 0.000000 12 C -0.184969 13 H 0.000000 14 C 0.092561 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.0001 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3738 YY= -35.6424 ZZ= -36.8772 XY= -0.0207 XZ= -2.0266 YZ= -0.0056 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4093 YY= 3.3221 ZZ= 2.0872 XY= -0.0207 XZ= -2.0266 YZ= -0.0056 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0034 YYY= 0.0062 ZZZ= 0.0000 XYY= 0.0003 XXY= 0.0027 XXZ= 0.0036 XZZ= 0.0015 YZZ= -0.0025 YYZ= -0.0016 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6197 YYYY= -308.2077 ZZZZ= -86.4933 XXXY= -0.1404 XXXZ= -13.2459 YYYX= -0.0428 YYYZ= -0.0310 ZZZX= -2.6548 ZZZY= -0.0093 XXYY= -111.4812 XXZZ= -73.4599 YYZZ= -68.8245 XXYZ= -0.0127 YYXZ= -4.0288 ZZXY= -0.0065 N-N= 2.317639061610D+02 E-N=-1.001868932976D+03 KE= 2.312270693595D+02 Exact polarizability: 64.162 -0.021 70.936 -5.805 -0.015 49.760 Approx polarizability: 63.869 -0.018 69.186 -7.401 -0.019 45.873 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9407 -4.6204 -3.4343 0.0003 0.0005 0.0008 Low frequencies --- 0.3231 209.4992 396.0683 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9407 209.4992 396.0683 Red. masses -- 9.8834 2.2190 6.7665 Frc consts -- 3.8958 0.0574 0.6254 IR Inten -- 5.8599 1.5751 0.0000 Raman Activ -- 0.0000 0.0000 16.8957 Depolar (P) -- 0.5703 0.3602 0.3841 Depolar (U) -- 0.7264 0.5297 0.5550 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 1 -0.20 0.04 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 3 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 4 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 5 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 6 6 -0.43 0.06 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.24 0.01 0.02 9 6 -0.43 0.06 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 10 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.15 0.02 -0.01 11 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.24 -0.01 -0.02 12 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 -0.20 0.04 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 16 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2311 422.0133 497.0809 Red. masses -- 4.3762 1.9981 1.8039 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0001 6.3573 0.0000 Raman Activ -- 17.2161 0.0001 3.8827 Depolar (P) -- 0.7500 0.7474 0.5422 Depolar (U) -- 0.8571 0.8554 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 3 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.03 -0.28 9 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.03 0.36 0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.1210 574.8103 876.2729 Red. masses -- 1.5775 2.6376 1.6028 Frc consts -- 0.2592 0.5135 0.7251 IR Inten -- 1.2926 0.0000 171.6480 Raman Activ -- 0.0000 36.2170 0.0097 Depolar (P) -- 0.7481 0.7495 0.7265 Depolar (U) -- 0.8559 0.8568 0.8416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 2 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 3 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.35 0.03 0.11 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.14 0.00 -0.01 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.32 0.00 0.17 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.35 -0.03 0.11 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.03 -0.01 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.15 -0.03 -0.03 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.37 -0.03 0.12 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.34 0.00 0.18 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.15 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.37 0.03 0.12 10 11 12 A A A Frequencies -- 876.7040 905.3315 909.7228 Red. masses -- 1.3914 1.1816 1.1448 Frc consts -- 0.6301 0.5706 0.5582 IR Inten -- 0.1684 30.1929 0.0004 Raman Activ -- 9.7443 0.0001 0.7399 Depolar (P) -- 0.7222 0.7487 0.7500 Depolar (U) -- 0.8387 0.8563 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 2 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.19 0.07 3 1 -0.32 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 4 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 1 -0.42 0.00 -0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 8 1 -0.32 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.26 9 6 0.01 0.03 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 10 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 11 1 0.30 0.02 0.15 0.42 -0.02 0.17 -0.21 -0.11 -0.25 12 6 -0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 1 0.41 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 15 1 -0.13 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.19 -0.07 16 1 0.30 -0.02 0.15 -0.42 -0.02 -0.17 0.21 -0.11 0.25 13 14 15 A A A Frequencies -- 1019.2146 1087.2164 1097.1565 Red. masses -- 1.2972 1.9466 1.2731 Frc consts -- 0.7940 1.3557 0.9029 IR Inten -- 3.4805 0.0000 38.3764 Raman Activ -- 0.0001 36.4177 0.0000 Depolar (P) -- 0.1554 0.1282 0.4164 Depolar (U) -- 0.2690 0.2273 0.5879 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 2 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 3 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.24 -0.08 -0.05 8 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.11 0.14 0.20 9 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 10 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 11 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 15 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 16 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.5100 1135.3729 1137.3984 Red. masses -- 1.0524 1.7029 1.0262 Frc consts -- 0.7605 1.2933 0.7822 IR Inten -- 0.0003 4.2786 2.7786 Raman Activ -- 3.5613 0.0000 0.0000 Depolar (P) -- 0.7500 0.5781 0.6700 Depolar (U) -- 0.8571 0.7327 0.8024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 2 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 3 1 0.26 0.16 -0.10 -0.32 -0.27 0.10 0.23 0.12 -0.05 4 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 6 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 7 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 8 1 -0.26 0.16 0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 9 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 11 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 -0.32 -0.27 0.10 0.23 0.12 -0.05 19 20 21 A A A Frequencies -- 1164.9651 1222.0043 1247.4120 Red. masses -- 1.2572 1.1710 1.2330 Frc consts -- 1.0053 1.0303 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9782 12.6306 7.7075 Depolar (P) -- 0.6647 0.0864 0.7500 Depolar (U) -- 0.7986 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 2 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 3 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.07 -0.09 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 7 1 0.16 0.00 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 8 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 10 1 -0.16 0.00 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 15 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 16 1 -0.40 -0.20 0.00 0.03 0.02 -0.01 0.34 0.07 0.09 22 23 24 A A A Frequencies -- 1267.2144 1367.8820 1391.6143 Red. masses -- 1.3422 1.4593 1.8717 Frc consts -- 1.2699 1.6088 2.1357 IR Inten -- 6.2099 2.9343 0.0001 Raman Activ -- 0.0000 0.0003 23.8842 Depolar (P) -- 0.4603 0.3821 0.2109 Depolar (U) -- 0.6304 0.5529 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 0.19 0.39 -0.03 3 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9155 1414.4903 1575.2407 Red. masses -- 1.3659 1.9606 1.4005 Frc consts -- 1.6043 2.3113 2.0475 IR Inten -- 0.0015 1.1716 4.9111 Raman Activ -- 26.0654 0.0355 0.0000 Depolar (P) -- 0.7500 0.7483 0.5302 Depolar (U) -- 0.8571 0.8561 0.6930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.02 -0.07 0.02 -0.01 -0.02 2 1 -0.08 -0.21 0.04 0.11 0.37 -0.04 0.00 -0.14 -0.03 3 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 -0.01 -0.03 0.03 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 -0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 7 1 0.07 -0.18 -0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 8 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 -0.03 0.05 0.05 0.04 -0.02 -0.07 -0.02 -0.01 0.02 10 1 -0.08 0.21 0.04 0.12 -0.37 -0.04 0.00 -0.14 0.03 11 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 -0.01 -0.03 -0.03 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 15 1 0.07 0.18 -0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 16 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9539 1677.7107 1679.4340 Red. masses -- 1.2439 1.4325 1.2232 Frc consts -- 1.8902 2.3756 2.0327 IR Inten -- 0.0000 0.1994 11.5256 Raman Activ -- 18.3098 0.0046 0.0062 Depolar (P) -- 0.7500 0.7497 0.7470 Depolar (U) -- 0.8571 0.8570 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 2 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.08 -0.34 -0.05 3 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.16 0.33 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 7 1 0.08 0.26 -0.01 0.11 0.34 -0.03 0.07 0.33 -0.05 8 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.32 9 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 10 1 -0.08 -0.26 0.02 0.11 0.35 -0.03 0.07 0.32 -0.04 11 1 0.07 -0.19 -0.29 0.01 0.09 0.30 -0.07 0.15 0.31 12 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 0.01 -0.07 0.02 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.02 -0.11 0.33 0.03 0.07 -0.32 -0.04 16 1 -0.07 -0.19 0.29 -0.01 0.08 -0.28 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.6774 1732.0350 3299.1500 Red. masses -- 1.2186 2.5180 1.0604 Frc consts -- 2.0281 4.4506 6.8003 IR Inten -- 0.0038 0.0000 18.8914 Raman Activ -- 18.7443 3.3259 0.3102 Depolar (P) -- 0.7470 0.7500 0.7448 Depolar (U) -- 0.8552 0.8571 0.8537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.03 -0.02 -0.11 0.03 0.01 -0.03 0.01 2 1 -0.07 0.31 0.04 -0.04 0.32 0.06 0.05 0.01 -0.28 3 1 0.05 0.15 -0.32 0.03 0.02 -0.22 -0.12 0.35 0.18 4 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 5 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 6 6 -0.01 0.06 0.03 0.02 -0.12 -0.03 0.00 0.03 0.01 7 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.04 -0.01 -0.23 8 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.10 -0.30 0.15 9 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.01 0.03 0.01 10 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.28 11 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.12 -0.35 0.18 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 13 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 -0.26 14 6 0.01 0.06 -0.04 0.02 0.12 -0.03 0.00 -0.03 0.01 15 1 0.08 -0.33 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.23 16 1 -0.06 -0.15 0.34 -0.03 -0.02 0.22 -0.10 0.29 0.15 34 35 36 A A A Frequencies -- 3299.6418 3303.9576 3306.0068 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8392 6.8072 IR Inten -- 0.1205 0.0114 42.1494 Raman Activ -- 48.3884 149.1426 0.0360 Depolar (P) -- 0.7500 0.2684 0.4418 Depolar (U) -- 0.8571 0.4233 0.6129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 1 -0.05 -0.01 0.30 -0.04 -0.01 0.24 0.05 0.02 -0.33 3 1 0.10 -0.29 -0.16 0.10 -0.30 -0.15 -0.11 0.30 0.16 4 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.01 0.00 -0.02 -0.14 0.00 0.36 0.00 0.00 0.01 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.06 -0.01 -0.34 -0.04 0.01 0.22 -0.06 0.01 0.34 8 1 -0.12 -0.35 0.18 0.10 0.29 -0.15 0.11 0.31 -0.16 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 -0.05 0.01 0.30 0.04 -0.01 -0.23 -0.05 0.02 0.33 11 1 0.10 0.29 -0.15 -0.10 -0.30 0.15 0.11 0.31 -0.16 12 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.01 0.00 -0.02 0.14 0.00 -0.36 0.00 0.00 -0.01 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.06 0.01 -0.34 0.04 0.01 -0.22 0.06 0.02 -0.34 16 1 -0.12 0.34 0.18 -0.10 0.29 0.15 -0.11 0.32 0.17 37 38 39 A A A Frequencies -- 3316.8693 3319.4461 3372.4886 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0350 7.4693 IR Inten -- 26.5753 0.0015 6.2338 Raman Activ -- 0.0096 319.9814 0.0121 Depolar (P) -- 0.2504 0.1415 0.5874 Depolar (U) -- 0.4005 0.2479 0.7401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 1 0.04 0.01 -0.22 0.04 0.02 -0.26 -0.06 -0.03 0.36 3 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 0.06 -0.03 -0.36 8 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 0.06 -0.03 -0.36 11 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.23 0.00 0.57 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.1203 3378.4813 3382.9986 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4995 IR Inten -- 0.0008 0.0038 43.2867 Raman Activ -- 124.7329 93.2125 0.0076 Depolar (P) -- 0.6438 0.7498 0.7499 Depolar (U) -- 0.7833 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 2 1 0.06 0.03 -0.33 0.06 0.03 -0.39 -0.06 -0.03 0.36 3 1 0.09 -0.27 -0.13 0.10 -0.29 -0.14 -0.09 0.27 0.13 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 0.16 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 7 1 0.06 -0.03 -0.37 -0.05 0.02 0.35 -0.06 0.03 0.36 8 1 0.10 0.30 -0.14 -0.09 -0.26 0.13 -0.09 -0.27 0.13 9 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 10 1 -0.06 0.03 0.36 0.05 -0.03 -0.36 -0.06 0.03 0.36 11 1 -0.10 -0.29 0.14 0.09 0.27 -0.13 -0.09 -0.27 0.13 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.06 -0.03 0.33 -0.06 -0.03 0.39 -0.06 -0.03 0.37 16 1 -0.09 0.27 0.13 -0.10 0.29 0.14 -0.09 0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 393.11052 447.39433 730.14975 X 0.99990 -0.00143 -0.01383 Y 0.00143 1.00000 -0.00004 Z 0.01383 0.00002 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19360 0.11862 Rotational constants (GHZ): 4.59093 4.03389 2.47174 1 imaginary frequencies ignored. Zero-point vibrational energy 400715.7 (Joules/Mol) 95.77335 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 569.85 603.18 607.18 715.19 (Kelvin) 759.85 827.02 1260.76 1261.38 1302.57 1308.89 1466.42 1564.26 1578.56 1593.46 1633.55 1636.46 1676.12 1758.19 1794.75 1823.24 1968.07 2002.22 2031.43 2035.13 2266.42 2310.61 2413.85 2416.33 2418.12 2492.01 4746.74 4747.44 4753.65 4756.60 4772.23 4775.94 4852.25 4860.36 4860.87 4867.37 Zero-point correction= 0.152625 (Hartree/Particle) Thermal correction to Energy= 0.157984 Thermal correction to Enthalpy= 0.158928 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460394 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.847 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.886 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811852D-57 -57.090523 -131.455788 Total V=0 0.129344D+14 13.111747 30.190913 Vib (Bot) 0.216533D-69 -69.664476 -160.408383 Vib (Bot) 1 0.948243D+00 -0.023081 -0.053145 Vib (Bot) 2 0.451305D+00 -0.345529 -0.795611 Vib (Bot) 3 0.419083D+00 -0.377700 -0.869687 Vib (Bot) 4 0.415435D+00 -0.381497 -0.878430 Vib (Bot) 5 0.331492D+00 -0.479527 -1.104151 Vib (Bot) 6 0.303356D+00 -0.518047 -1.192848 Vib (Bot) 7 0.266476D+00 -0.574341 -1.322470 Vib (V=0) 0.344980D+01 0.537794 1.238317 Vib (V=0) 1 0.157199D+01 0.196450 0.452343 Vib (V=0) 2 0.117356D+01 0.069504 0.160038 Vib (V=0) 3 0.115240D+01 0.061605 0.141850 Vib (V=0) 4 0.115007D+01 0.060723 0.139819 Vib (V=0) 5 0.109991D+01 0.041356 0.095225 Vib (V=0) 6 0.108483D+01 0.035361 0.081422 Vib (V=0) 7 0.106658D+01 0.027992 0.064455 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128279D+06 5.108155 11.761961 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029755 0.000014298 0.000005714 2 1 -0.000009047 0.000000756 0.000002856 3 1 0.000007489 -0.000015165 -0.000009935 4 6 -0.000069942 0.000002152 0.000012928 5 1 -0.000006408 -0.000002777 0.000009273 6 6 0.000032283 -0.000012072 -0.000065243 7 1 0.000042992 0.000024761 0.000022010 8 1 0.000007097 -0.000005651 -0.000002602 9 6 0.000008007 0.000036440 -0.000006089 10 1 -0.000001472 -0.000019494 0.000016392 11 1 -0.000007432 0.000009063 0.000014931 12 6 -0.000045134 -0.000076672 0.000028776 13 1 -0.000004806 0.000000882 -0.000022329 14 6 0.000038100 0.000043347 -0.000027750 15 1 -0.000010589 0.000013295 0.000009449 16 1 -0.000010894 -0.000013162 0.000011620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076672 RMS 0.000025775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042615 RMS 0.000007178 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 --- -0.03005 0.00212 0.00559 0.00731 0.00801 Eigenvalues --- 0.00867 0.00905 0.01021 0.01179 0.01411 Eigenvalues --- 0.01619 0.01647 0.01729 0.01838 0.01847 Eigenvalues --- 0.02374 0.02466 0.02563 0.03559 0.03680 Eigenvalues --- 0.04101 0.05247 0.05457 0.05737 0.06954 Eigenvalues --- 0.07297 0.07912 0.10549 0.22570 0.23352 Eigenvalues --- 0.24907 0.27890 0.28022 0.28620 0.29093 Eigenvalues --- 0.30349 0.31401 0.34388 0.34895 0.38054 Eigenvalues --- 0.39077 0.39104 Eigenvectors required to have negative eigenvalues: R4 R18 R6 R23 R9 1 0.31521 -0.31517 0.20765 -0.20752 0.20184 R20 R19 R7 R22 R5 1 -0.20175 -0.13486 0.13482 -0.12745 0.12731 Angle between quadratic step and forces= 70.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034165 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R3 2.62542 -0.00001 0.00000 -0.00008 -0.00008 2.62534 R4 3.81792 0.00000 0.00000 0.00014 0.00014 3.81806 R5 4.51992 0.00000 0.00000 0.00078 0.00078 4.52070 R6 4.64319 0.00000 0.00000 0.00012 0.00012 4.64331 R7 4.52056 0.00000 0.00000 0.00014 0.00014 4.52070 R8 5.24882 -0.00001 0.00000 -0.00129 -0.00129 5.24753 R9 4.64320 0.00000 0.00000 0.00011 0.00011 4.64331 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62520 0.00004 0.00000 0.00013 0.00013 2.62534 R12 5.05842 0.00000 0.00000 -0.00008 -0.00008 5.05834 R13 5.24758 0.00001 0.00000 -0.00005 -0.00005 5.24753 R14 5.24674 0.00001 0.00000 0.00079 0.00079 5.24753 R15 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R16 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R17 5.05764 0.00002 0.00000 0.00071 0.00071 5.05834 R18 3.81784 0.00000 0.00000 0.00022 0.00022 3.81806 R19 4.52039 0.00001 0.00000 0.00031 0.00031 4.52070 R20 4.64299 0.00000 0.00000 0.00032 0.00032 4.64331 R21 5.24633 0.00002 0.00000 0.00120 0.00120 5.24753 R22 4.52096 -0.00001 0.00000 -0.00026 -0.00026 4.52070 R23 4.64301 0.00000 0.00000 0.00030 0.00030 4.64331 R24 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R25 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R26 2.62541 -0.00001 0.00000 -0.00008 -0.00008 2.62534 R27 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R28 2.62518 0.00003 0.00000 0.00016 0.00016 2.62534 R29 2.02997 0.00001 0.00000 0.00005 0.00005 2.03002 R30 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 1.98663 -0.00001 0.00000 -0.00012 -0.00012 1.98651 A2 2.07469 0.00001 0.00000 0.00005 0.00005 2.07474 A3 2.14096 0.00000 0.00000 -0.00005 -0.00005 2.14092 A4 1.43541 0.00000 0.00000 0.00028 0.00028 1.43569 A5 2.07697 0.00000 0.00000 0.00010 0.00010 2.07708 A6 1.49262 0.00000 0.00000 0.00035 0.00035 1.49297 A7 1.52011 0.00000 0.00000 -0.00030 -0.00030 1.51981 A8 2.22235 0.00000 0.00000 -0.00007 -0.00007 2.22228 A9 0.76089 0.00000 0.00000 -0.00011 -0.00011 0.76077 A10 1.28156 0.00000 0.00000 0.00030 0.00030 1.28185 A11 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A12 2.10307 0.00000 0.00000 0.00007 0.00007 2.10314 A13 1.86648 0.00000 0.00000 -0.00008 -0.00008 1.86640 A14 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A15 1.91000 0.00000 0.00000 -0.00037 -0.00037 1.90962 A16 1.51557 0.00000 0.00000 -0.00037 -0.00037 1.51520 A17 1.51499 0.00000 0.00000 0.00021 0.00021 1.51520 A18 1.67916 0.00000 0.00000 0.00027 0.00027 1.67943 A19 1.86635 0.00000 0.00000 0.00005 0.00005 1.86640 A20 1.03772 0.00000 0.00000 -0.00011 -0.00011 1.03761 A21 0.95665 0.00000 0.00000 -0.00013 -0.00013 0.95651 A22 2.07430 0.00002 0.00000 0.00044 0.00044 2.07474 A23 2.07716 0.00000 0.00000 -0.00008 -0.00008 2.07707 A24 1.46246 -0.00001 0.00000 -0.00030 -0.00030 1.46216 A25 1.77769 -0.00001 0.00000 -0.00007 -0.00007 1.77762 A26 2.22241 -0.00001 0.00000 -0.00013 -0.00013 2.22228 A27 1.98672 -0.00002 0.00000 -0.00021 -0.00021 1.98651 A28 2.14127 -0.00001 0.00000 -0.00036 -0.00036 2.14092 A29 1.43629 -0.00001 0.00000 -0.00061 -0.00061 1.43568 A30 2.28766 0.00000 0.00000 -0.00003 -0.00003 2.28763 A31 1.49317 0.00000 0.00000 -0.00020 -0.00020 1.49297 A32 1.51944 0.00000 0.00000 0.00037 0.00037 1.51981 A33 0.85939 0.00000 0.00000 -0.00009 -0.00009 0.85930 A34 0.85180 0.00000 0.00000 -0.00011 -0.00011 0.85169 A35 0.76081 0.00000 0.00000 -0.00004 -0.00004 0.76077 A36 1.77796 0.00000 0.00000 -0.00034 -0.00034 1.77762 A37 0.76083 0.00000 0.00000 -0.00006 -0.00006 0.76077 A38 0.85931 0.00000 0.00000 -0.00001 -0.00001 0.85930 A39 2.14050 0.00000 0.00000 0.00042 0.00042 2.14092 A40 1.49270 0.00000 0.00000 0.00027 0.00027 1.49297 A41 0.85168 0.00000 0.00000 0.00001 0.00001 0.85169 A42 1.43503 0.00000 0.00000 0.00066 0.00066 1.43568 A43 1.52011 0.00000 0.00000 -0.00030 -0.00030 1.51981 A44 2.22262 0.00000 0.00000 -0.00034 -0.00034 2.22228 A45 2.28762 0.00000 0.00000 0.00002 0.00002 2.28763 A46 1.46214 0.00000 0.00000 0.00002 0.00002 1.46216 A47 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A48 2.07469 0.00001 0.00000 0.00005 0.00005 2.07474 A49 2.07701 0.00000 0.00000 0.00007 0.00007 2.07707 A50 1.03753 0.00000 0.00000 0.00008 0.00008 1.03761 A51 0.95628 0.00001 0.00000 0.00023 0.00023 0.95651 A52 1.51594 0.00000 0.00000 -0.00074 -0.00074 1.51520 A53 1.86643 0.00000 0.00000 -0.00002 -0.00002 1.86640 A54 1.67943 0.00001 0.00000 0.00001 0.00001 1.67943 A55 1.90980 0.00000 0.00000 -0.00018 -0.00018 1.90962 A56 1.86606 0.00001 0.00000 0.00035 0.00035 1.86640 A57 1.51531 0.00000 0.00000 -0.00011 -0.00011 1.51520 A58 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A59 2.10323 0.00000 0.00000 -0.00009 -0.00009 2.10314 A60 2.06282 0.00000 0.00000 0.00000 0.00000 2.06283 A61 0.76084 0.00000 0.00000 -0.00006 -0.00006 0.76077 A62 2.14090 0.00000 0.00000 0.00002 0.00002 2.14092 A63 1.49332 -0.00001 0.00000 -0.00034 -0.00034 1.49297 A64 2.22212 0.00000 0.00000 0.00016 0.00016 2.22228 A65 1.43588 0.00000 0.00000 -0.00020 -0.00020 1.43568 A66 1.51942 0.00001 0.00000 0.00039 0.00039 1.51981 A67 2.07484 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A68 2.07721 -0.00001 0.00000 -0.00014 -0.00014 2.07707 A69 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A70 1.28215 0.00000 0.00000 -0.00030 -0.00030 1.28185 D1 -2.31224 0.00000 0.00000 0.00010 0.00010 -2.31215 D2 1.38661 0.00001 0.00000 0.00001 0.00001 1.38661 D3 -0.55869 0.00000 0.00000 0.00044 0.00044 -0.55825 D4 -0.85776 0.00000 0.00000 -0.00009 -0.00009 -0.85785 D5 2.87056 0.00000 0.00000 0.00047 0.00047 2.87104 D6 -0.62549 0.00000 0.00000 0.00046 0.00046 -0.62503 D7 -1.74453 0.00000 0.00000 0.00066 0.00066 -1.74388 D8 0.31511 0.00001 0.00000 0.00045 0.00045 0.31556 D9 3.10225 0.00001 0.00000 0.00043 0.00043 3.10268 D10 1.98320 0.00000 0.00000 0.00064 0.00064 1.98384 D11 -1.61317 0.00001 0.00000 0.00087 0.00087 -1.61230 D12 1.17396 0.00001 0.00000 0.00085 0.00085 1.17482 D13 0.05492 0.00000 0.00000 0.00106 0.00106 0.05597 D14 -1.18486 0.00000 0.00000 0.00011 0.00011 -1.18475 D15 -1.64661 0.00000 0.00000 0.00023 0.00023 -1.64639 D16 3.09500 0.00000 0.00000 -0.00015 -0.00015 3.09485 D17 -1.11917 0.00000 0.00000 -0.00038 -0.00038 -1.11955 D18 0.62490 -0.00001 0.00000 0.00013 0.00013 0.62503 D19 -3.10302 0.00000 0.00000 0.00034 0.00034 -3.10268 D20 -0.76323 0.00000 0.00000 0.00007 0.00007 -0.76316 D21 -1.19520 0.00000 0.00000 0.00033 0.00033 -1.19487 D22 -1.17553 0.00000 0.00000 0.00071 0.00071 -1.17482 D23 -2.87114 -0.00001 0.00000 0.00011 0.00011 -2.87103 D24 -0.31588 0.00000 0.00000 0.00032 0.00032 -0.31556 D25 2.02391 0.00000 0.00000 0.00005 0.00005 2.02396 D26 1.59194 0.00000 0.00000 0.00031 0.00031 1.59224 D27 1.61161 0.00000 0.00000 0.00069 0.00069 1.61230 D28 1.38780 -0.00001 0.00000 0.00039 0.00039 1.38819 D29 -2.34012 0.00000 0.00000 0.00060 0.00060 -2.33952 D30 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D31 -0.43230 0.00000 0.00000 0.00059 0.00059 -0.43171 D32 -0.41263 0.00000 0.00000 0.00097 0.00097 -0.41166 D33 1.74335 -0.00001 0.00000 0.00052 0.00052 1.74388 D34 -1.98457 0.00000 0.00000 0.00073 0.00073 -1.98384 D35 0.35522 0.00000 0.00000 0.00046 0.00046 0.35568 D36 -0.07675 -0.00001 0.00000 0.00072 0.00072 -0.07603 D37 -0.05708 0.00000 0.00000 0.00111 0.00111 -0.05597 D38 2.46236 0.00000 0.00000 0.00022 0.00022 2.46258 D39 1.43394 0.00000 0.00000 0.00030 0.00030 1.43425 D40 1.98438 0.00000 0.00000 -0.00072 -0.00072 1.98366 D41 -2.14337 -0.00001 0.00000 -0.00061 -0.00061 -2.14397 D42 -1.67682 0.00000 0.00000 0.00019 0.00019 -1.67663 D43 -2.70524 0.00000 0.00000 0.00027 0.00027 -2.70496 D44 -2.15480 0.00000 0.00000 -0.00075 -0.00075 -2.15555 D45 0.00064 0.00000 0.00000 -0.00064 -0.00064 0.00000 D46 -2.53056 0.00000 0.00000 0.00070 0.00070 -2.52986 D47 2.72421 0.00000 0.00000 0.00078 0.00078 2.72499 D48 -3.00854 0.00000 0.00000 -0.00025 -0.00025 -3.00879 D49 -0.85310 0.00000 0.00000 -0.00013 -0.00013 -0.85323 D50 -0.90341 0.00000 0.00000 0.00060 0.00060 -0.90281 D51 1.11990 0.00000 0.00000 -0.00035 -0.00035 1.11955 D52 -3.09451 0.00000 0.00000 -0.00034 -0.00034 -3.09486 D53 1.18454 0.00000 0.00000 0.00022 0.00022 1.18475 D54 1.64614 0.00000 0.00000 0.00025 0.00025 1.64639 D55 0.85318 0.00000 0.00000 0.00005 0.00005 0.85323 D56 0.00064 0.00000 0.00000 -0.00064 -0.00064 0.00000 D57 2.14470 0.00000 0.00000 -0.00073 -0.00073 2.14397 D58 3.00915 0.00000 0.00000 -0.00037 -0.00037 3.00879 D59 2.15661 0.00000 0.00000 -0.00105 -0.00105 2.15555 D60 -1.98251 0.00000 0.00000 -0.00115 -0.00115 -1.98366 D61 2.52927 0.00000 0.00000 0.00060 0.00060 2.52987 D62 1.67672 0.00000 0.00000 -0.00009 -0.00009 1.67663 D63 -2.46240 0.00000 0.00000 -0.00018 -0.00018 -2.46258 D64 -2.72563 0.00000 0.00000 0.00065 0.00065 -2.72499 D65 2.70501 0.00000 0.00000 -0.00004 -0.00004 2.70496 D66 -1.43411 0.00000 0.00000 -0.00014 -0.00014 -1.43425 D67 -0.90203 -0.00002 0.00000 -0.00078 -0.00078 -0.90281 D68 0.43113 0.00000 0.00000 0.00059 0.00059 0.43172 D69 0.07517 0.00001 0.00000 0.00086 0.00086 0.07603 D70 -1.59305 0.00000 0.00000 0.00081 0.00081 -1.59224 D71 1.19441 0.00000 0.00000 0.00046 0.00046 1.19487 D72 0.41058 0.00000 0.00000 0.00107 0.00107 0.41166 D73 0.05463 0.00001 0.00000 0.00135 0.00135 0.05597 D74 -1.61360 0.00001 0.00000 0.00129 0.00129 -1.61230 D75 1.17387 0.00000 0.00000 0.00095 0.00095 1.17482 D76 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D77 -0.35629 0.00001 0.00000 0.00060 0.00060 -0.35568 D78 -2.02451 0.00000 0.00000 0.00055 0.00055 -2.02396 D79 0.76296 0.00000 0.00000 0.00020 0.00020 0.76316 D80 -1.38851 -0.00001 0.00000 0.00032 0.00032 -1.38819 D81 -1.74446 0.00000 0.00000 0.00059 0.00059 -1.74388 D82 2.87050 0.00000 0.00000 0.00054 0.00054 2.87104 D83 -0.62522 -0.00001 0.00000 0.00019 0.00019 -0.62503 D84 2.33914 0.00000 0.00000 0.00039 0.00039 2.33952 D85 1.98318 0.00001 0.00000 0.00066 0.00066 1.98384 D86 0.31496 0.00000 0.00000 0.00061 0.00061 0.31556 D87 3.10242 0.00000 0.00000 0.00026 0.00026 3.10268 D88 -0.05695 0.00000 0.00000 0.00098 0.00098 -0.05597 D89 1.74316 0.00000 0.00000 0.00072 0.00072 1.74388 D90 -1.98422 0.00000 0.00000 0.00038 0.00038 -1.98384 D91 -1.17525 -0.00001 0.00000 0.00044 0.00044 -1.17482 D92 0.62485 -0.00001 0.00000 0.00018 0.00018 0.62503 D93 -3.10252 -0.00001 0.00000 -0.00016 -0.00016 -3.10268 D94 1.61222 -0.00001 0.00000 0.00008 0.00008 1.61230 D95 -2.87086 -0.00001 0.00000 -0.00018 -0.00018 -2.87103 D96 -0.31505 -0.00001 0.00000 -0.00051 -0.00051 -0.31556 D97 0.55756 0.00002 0.00000 0.00069 0.00069 0.55825 D98 0.85790 0.00001 0.00000 -0.00006 -0.00006 0.85785 D99 -1.38651 0.00001 0.00000 -0.00010 -0.00010 -1.38661 D100 2.31187 0.00002 0.00000 0.00028 0.00028 2.31215 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001503 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-1.095197D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3918 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4571 -DE/DX = 0.0 ! ! R7 R(2,9) 2.3922 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7776 -DE/DX = 0.0 ! ! R9 R(3,9) 2.4571 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R11 R(4,6) 1.3892 -DE/DX = 0.0 ! ! R12 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R13 R(4,10) 2.7769 -DE/DX = 0.0 ! ! R14 R(4,15) 2.7765 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,8) 1.076 -DE/DX = 0.0 ! ! R17 R(6,12) 2.6764 -DE/DX = 0.0 ! ! R18 R(6,14) 2.0203 -DE/DX = 0.0 ! ! R19 R(6,15) 2.3921 -DE/DX = 0.0 ! ! R20 R(6,16) 2.457 -DE/DX = 0.0 ! ! R21 R(7,12) 2.7762 -DE/DX = 0.0 ! ! R22 R(7,14) 2.3924 -DE/DX = 0.0 ! ! R23 R(8,14) 2.457 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R25 R(9,11) 1.076 -DE/DX = 0.0 ! ! R26 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R27 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R28 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R29 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R30 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8256 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8712 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.6683 -DE/DX = 0.0 ! ! A4 A(2,1,11) 82.2428 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.0017 -DE/DX = 0.0 ! ! A6 A(3,1,10) 85.5211 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.0959 -DE/DX = 0.0 ! ! A8 A(4,1,11) 127.3312 -DE/DX = 0.0 ! ! A9 A(10,1,11) 43.5955 -DE/DX = 0.0 ! ! A10 A(1,2,12) 73.4277 -DE/DX = 0.0 ! ! A11 A(1,4,5) 118.194 -DE/DX = 0.0 ! ! A12 A(1,4,6) 120.4971 -DE/DX = 0.0 ! ! A13 A(1,4,15) 106.9417 -DE/DX = 0.0 ! ! A14 A(5,4,6) 118.1929 -DE/DX = 0.0 ! ! A15 A(5,4,9) 109.4348 -DE/DX = 0.0 ! ! A16 A(5,4,10) 86.8355 -DE/DX = 0.0 ! ! A17 A(5,4,15) 86.8026 -DE/DX = 0.0 ! ! A18 A(6,4,9) 96.2088 -DE/DX = 0.0 ! ! A19 A(6,4,10) 106.934 -DE/DX = 0.0 ! ! A20 A(9,4,15) 59.4571 -DE/DX = 0.0 ! ! A21 A(10,4,15) 54.8117 -DE/DX = 0.0 ! ! A22 A(4,6,7) 118.8486 -DE/DX = 0.0 ! ! A23 A(4,6,8) 119.0123 -DE/DX = 0.0 ! ! A24 A(4,6,12) 83.7926 -DE/DX = 0.0 ! ! A25 A(4,6,14) 101.8544 -DE/DX = 0.0 ! ! A26 A(4,6,16) 127.3346 -DE/DX = 0.0 ! ! A27 A(7,6,8) 113.8309 -DE/DX = 0.0 ! ! A28 A(7,6,15) 122.6859 -DE/DX = 0.0 ! ! A29 A(7,6,16) 82.2935 -DE/DX = 0.0 ! ! A30 A(8,6,12) 131.0735 -DE/DX = 0.0 ! ! A31 A(8,6,15) 85.5526 -DE/DX = 0.0 ! ! A32 A(8,6,16) 87.0573 -DE/DX = 0.0 ! ! A33 A(12,6,15) 49.2396 -DE/DX = 0.0 ! ! A34 A(12,6,16) 48.8044 -DE/DX = 0.0 ! ! A35 A(15,6,16) 43.5912 -DE/DX = 0.0 ! ! A36 A(1,9,12) 101.8699 -DE/DX = 0.0 ! ! A37 A(2,9,3) 43.5924 -DE/DX = 0.0 ! ! A38 A(2,9,4) 49.2347 -DE/DX = 0.0 ! ! A39 A(2,9,10) 122.6417 -DE/DX = 0.0 ! ! A40 A(2,9,11) 85.5256 -DE/DX = 0.0 ! ! A41 A(3,9,4) 48.7975 -DE/DX = 0.0 ! ! A42 A(3,9,10) 82.2211 -DE/DX = 0.0 ! ! A43 A(3,9,11) 87.0956 -DE/DX = 0.0 ! ! A44 A(3,9,12) 127.3465 -DE/DX = 0.0 ! ! A45 A(4,9,11) 131.0707 -DE/DX = 0.0 ! ! A46 A(4,9,12) 83.7745 -DE/DX = 0.0 ! ! A47 A(10,9,11) 113.8265 -DE/DX = 0.0 ! ! A48 A(10,9,12) 118.871 -DE/DX = 0.0 ! ! A49 A(11,9,12) 119.0039 -DE/DX = 0.0 ! ! A50 A(2,12,6) 59.446 -DE/DX = 0.0 ! ! A51 A(2,12,7) 54.7906 -DE/DX = 0.0 ! ! A52 A(2,12,13) 86.8572 -DE/DX = 0.0 ! ! A53 A(2,12,14) 106.9383 -DE/DX = 0.0 ! ! A54 A(6,12,9) 96.2241 -DE/DX = 0.0 ! ! A55 A(6,12,13) 109.4234 -DE/DX = 0.0 ! ! A56 A(7,12,9) 106.9171 -DE/DX = 0.0 ! ! A57 A(7,12,13) 86.8211 -DE/DX = 0.0 ! ! A58 A(9,12,13) 118.193 -DE/DX = 0.0 ! ! A59 A(9,12,14) 120.5062 -DE/DX = 0.0 ! ! A60 A(13,12,14) 118.1911 -DE/DX = 0.0 ! ! A61 A(7,14,8) 43.5927 -DE/DX = 0.0 ! ! A62 A(7,14,15) 122.6644 -DE/DX = 0.0 ! ! A63 A(7,14,16) 85.5608 -DE/DX = 0.0 ! ! A64 A(8,14,12) 127.3178 -DE/DX = 0.0 ! ! A65 A(8,14,15) 82.2699 -DE/DX = 0.0 ! ! A66 A(8,14,16) 87.0564 -DE/DX = 0.0 ! ! A67 A(12,14,15) 118.8798 -DE/DX = 0.0 ! ! A68 A(12,14,16) 119.0155 -DE/DX = 0.0 ! ! A69 A(15,14,16) 113.8163 -DE/DX = 0.0 ! ! A70 A(4,15,14) 73.4616 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) -132.4818 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 79.4467 -DE/DX = 0.0 ! ! D3 D(10,1,2,12) -32.0108 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -49.146 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 164.4711 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -35.8377 -DE/DX = 0.0 ! ! D7 D(2,1,4,15) -99.9544 -DE/DX = 0.0 ! ! D8 D(3,1,4,5) 18.0547 -DE/DX = 0.0 ! ! D9 D(3,1,4,6) 177.7458 -DE/DX = 0.0 ! ! D10 D(3,1,4,15) 113.6292 -DE/DX = 0.0 ! ! D11 D(11,1,4,5) -92.428 -DE/DX = 0.0 ! ! D12 D(11,1,4,6) 67.2631 -DE/DX = 0.0 ! ! D13 D(11,1,4,15) 3.1464 -DE/DX = 0.0 ! ! D14 D(1,2,12,6) -67.8877 -DE/DX = 0.0 ! ! D15 D(1,2,12,7) -94.3441 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 177.3307 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -64.1237 -DE/DX = 0.0 ! ! D18 D(1,4,6,7) 35.8042 -DE/DX = 0.0 ! ! D19 D(1,4,6,8) -177.79 -DE/DX = 0.0 ! ! D20 D(1,4,6,12) -43.7298 -DE/DX = 0.0 ! ! D21 D(1,4,6,14) -68.4801 -DE/DX = 0.0 ! ! D22 D(1,4,6,16) -67.3528 -DE/DX = 0.0 ! ! D23 D(5,4,6,7) -164.5045 -DE/DX = 0.0 ! ! D24 D(5,4,6,8) -18.0987 -DE/DX = 0.0 ! ! D25 D(5,4,6,12) 115.9615 -DE/DX = 0.0 ! ! D26 D(5,4,6,14) 91.2113 -DE/DX = 0.0 ! ! D27 D(5,4,6,16) 92.3386 -DE/DX = 0.0 ! ! D28 D(9,4,6,7) 79.5151 -DE/DX = 0.0 ! ! D29 D(9,4,6,8) -134.0791 -DE/DX = 0.0 ! ! D30 D(9,4,6,12) -0.0189 -DE/DX = 0.0 ! ! D31 D(9,4,6,14) -24.7692 -DE/DX = 0.0 ! ! D32 D(9,4,6,16) -23.6419 -DE/DX = 0.0 ! ! D33 D(10,4,6,7) 99.8867 -DE/DX = 0.0 ! ! D34 D(10,4,6,8) -113.7075 -DE/DX = 0.0 ! ! D35 D(10,4,6,12) 20.3527 -DE/DX = 0.0 ! ! D36 D(10,4,6,14) -4.3976 -DE/DX = 0.0 ! ! D37 D(10,4,6,16) -3.2702 -DE/DX = 0.0 ! ! D38 D(5,4,9,2) 141.0829 -DE/DX = 0.0 ! ! D39 D(5,4,9,3) 82.159 -DE/DX = 0.0 ! ! D40 D(5,4,9,11) 113.6967 -DE/DX = 0.0 ! ! D41 D(5,4,9,12) -122.8058 -DE/DX = 0.0 ! ! D42 D(6,4,9,2) -96.0748 -DE/DX = 0.0 ! ! D43 D(6,4,9,3) -154.9987 -DE/DX = 0.0 ! ! D44 D(6,4,9,11) -123.461 -DE/DX = 0.0 ! ! D45 D(6,4,9,12) 0.0365 -DE/DX = 0.0 ! ! D46 D(15,4,9,2) -144.9904 -DE/DX = 0.0 ! ! D47 D(15,4,9,3) 156.0857 -DE/DX = 0.0 ! ! D48 D(15,4,9,11) -172.3766 -DE/DX = 0.0 ! ! D49 D(15,4,9,12) -48.8791 -DE/DX = 0.0 ! ! D50 D(9,4,10,1) -51.7617 -DE/DX = 0.0 ! ! D51 D(1,4,15,14) 64.1656 -DE/DX = 0.0 ! ! D52 D(5,4,15,14) -177.3026 -DE/DX = 0.0 ! ! D53 D(9,4,15,14) 67.869 -DE/DX = 0.0 ! ! D54 D(10,4,15,14) 94.3168 -DE/DX = 0.0 ! ! D55 D(4,6,12,2) 48.8838 -DE/DX = 0.0 ! ! D56 D(4,6,12,9) 0.0365 -DE/DX = 0.0 ! ! D57 D(4,6,12,13) 122.8824 -DE/DX = 0.0 ! ! D58 D(8,6,12,2) 172.4118 -DE/DX = 0.0 ! ! D59 D(8,6,12,9) 123.5646 -DE/DX = 0.0 ! ! D60 D(8,6,12,13) -113.5896 -DE/DX = 0.0 ! ! D61 D(15,6,12,2) 144.9162 -DE/DX = 0.0 ! ! D62 D(15,6,12,9) 96.069 -DE/DX = 0.0 ! ! D63 D(15,6,12,13) -141.0852 -DE/DX = 0.0 ! ! D64 D(16,6,12,2) -156.1672 -DE/DX = 0.0 ! ! D65 D(16,6,12,9) 154.9855 -DE/DX = 0.0 ! ! D66 D(16,6,12,13) -82.1686 -DE/DX = 0.0 ! ! D67 D(6,7,12,14) -51.6825 -DE/DX = 0.0 ! ! D68 D(1,9,12,6) 24.7017 -DE/DX = 0.0 ! ! D69 D(1,9,12,7) 4.3069 -DE/DX = 0.0 ! ! D70 D(1,9,12,13) -91.2752 -DE/DX = 0.0 ! ! D71 D(1,9,12,14) 68.4349 -DE/DX = 0.0 ! ! D72 D(3,9,12,6) 23.5247 -DE/DX = 0.0 ! ! D73 D(3,9,12,7) 3.1299 -DE/DX = 0.0 ! ! D74 D(3,9,12,13) -92.4522 -DE/DX = 0.0 ! ! D75 D(3,9,12,14) 67.2578 -DE/DX = 0.0 ! ! D76 D(4,9,12,6) -0.0189 -DE/DX = 0.0 ! ! D77 D(4,9,12,7) -20.4137 -DE/DX = 0.0 ! ! D78 D(4,9,12,13) -115.9958 -DE/DX = 0.0 ! ! D79 D(4,9,12,14) 43.7142 -DE/DX = 0.0 ! ! D80 D(10,9,12,6) -79.5556 -DE/DX = 0.0 ! ! D81 D(10,9,12,7) -99.9504 -DE/DX = 0.0 ! ! D82 D(10,9,12,13) 164.4675 -DE/DX = 0.0 ! ! D83 D(10,9,12,14) -35.8225 -DE/DX = 0.0 ! ! D84 D(11,9,12,6) 134.0226 -DE/DX = 0.0 ! ! D85 D(11,9,12,7) 113.6278 -DE/DX = 0.0 ! ! D86 D(11,9,12,13) 18.0457 -DE/DX = 0.0 ! ! D87 D(11,9,12,14) 177.7558 -DE/DX = 0.0 ! ! D88 D(2,12,14,8) -3.2629 -DE/DX = 0.0 ! ! D89 D(2,12,14,15) 99.8755 -DE/DX = 0.0 ! ! D90 D(2,12,14,16) -113.6874 -DE/DX = 0.0 ! ! D91 D(9,12,14,8) -67.3369 -DE/DX = 0.0 ! ! D92 D(9,12,14,15) 35.8015 -DE/DX = 0.0 ! ! D93 D(9,12,14,16) -177.7614 -DE/DX = 0.0 ! ! D94 D(13,12,14,8) 92.3735 -DE/DX = 0.0 ! ! D95 D(13,12,14,15) -164.4881 -DE/DX = 0.0 ! ! D96 D(13,12,14,16) -18.051 -DE/DX = 0.0 ! ! D97 D(7,14,15,4) 31.9461 -DE/DX = 0.0 ! ! D98 D(8,14,15,4) 49.1542 -DE/DX = 0.0 ! ! D99 D(12,14,15,4) -79.4413 -DE/DX = 0.0 ! ! D100 D(16,14,15,4) 132.4605 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-119|Freq|RHF|3-21G|C6H10|RL1210|07-Mar-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,-0.9658829592,2.1940173851,-0.0684844326|H,-0.500915488,1. 28400867,-0.3996920388|H,-2.0383051999,2.1910563898,-0.1561020734|C,-0 .2806636329,3.3925654063,-0.2238535335|H,-0.8345338134,4.3103112349,-0 .1320705312|C,1.0992576164,3.440692899,-0.0709738816|H,1.6868954597,2. 604545838,-0.4019562498|H,1.6015706882,4.3879521075,-0.1611575362|C,-0 .7547828872,1.8488309758,1.9109423882|H,-1.3434076059,2.6842852481,2.2 419297252|H,-1.2562621369,0.9010767586,2.0006145363|C,0.6251952111,1.8 979136465,2.0640065371|H,1.1796716938,0.9804871736,1.9726729617|C,1.30 97451855,3.0967028346,1.9086837762|H,0.8441446706,4.0066119731,2.23916 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Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 13:26:21 2013.