Entering Link 1 = C:\G09W\l1.exe PID= 2348. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 26-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\CHAIR_BOAT\CHAIR_TS_OPT_FREQ_1_SL2 010.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.75045 0.22121 -2.419 C 1.91432 -0.5271 -2.30206 H -0.18785 -0.2387 -2.65965 H 0.7573 1.28508 -2.27214 C 3.15931 0.00536 -1.99431 H 1.8472 -1.58879 -2.46096 H 4.02933 -0.61658 -1.91621 H 3.28662 1.05844 -1.82622 C 0.27659 0.00587 -0.33065 C 1.48439 0.62534 -0.03786 H -0.62651 0.57118 -0.45182 H 0.21242 -1.06023 -0.4435 C 2.68753 -0.04681 0.13211 H 1.4881 1.69605 0.06467 H 3.5943 0.47895 0.35838 H 2.74393 -1.11555 0.0424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0723 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.1522 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.5242 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4266 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.4154 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.3886 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0756 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6178 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.5767 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.5758 calculate D2E/DX2 analytically ! ! R13 R(2,13) 2.5988 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.5556 calculate D2E/DX2 analytically ! ! R15 R(3,9) 2.3874 calculate D2E/DX2 analytically ! ! R16 R(4,9) 2.3742 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.4405 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.074 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.649 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.1787 calculate D2E/DX2 analytically ! ! R22 R(5,15) 2.439 calculate D2E/DX2 analytically ! ! R23 R(5,16) 2.3616 calculate D2E/DX2 analytically ! ! R24 R(7,13) 2.5141 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.5756 calculate D2E/DX2 analytically ! ! R26 R(8,13) 2.3271 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3886 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0723 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.074 calculate D2E/DX2 analytically ! ! R30 R(10,13) 1.3886 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.0756 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.0723 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4111 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1287 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 119.0164 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.4601 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 122.3292 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 75.36 calculate D2E/DX2 analytically ! ! A7 A(3,1,12) 76.1779 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 75.5167 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 114.5269 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 51.4774 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 51.5519 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 44.527 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 124.2972 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 117.8514 calculate D2E/DX2 analytically ! ! A15 A(1,2,13) 103.2178 calculate D2E/DX2 analytically ! ! A16 A(1,2,16) 118.2569 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 117.8514 calculate D2E/DX2 analytically ! ! A18 A(5,2,9) 108.4175 calculate D2E/DX2 analytically ! ! A19 A(5,2,12) 120.786 calculate D2E/DX2 analytically ! ! A20 A(6,2,9) 105.8534 calculate D2E/DX2 analytically ! ! A21 A(6,2,10) 124.1153 calculate D2E/DX2 analytically ! ! A22 A(6,2,12) 82.014 calculate D2E/DX2 analytically ! ! A23 A(6,2,13) 109.8378 calculate D2E/DX2 analytically ! ! A24 A(6,2,16) 85.9001 calculate D2E/DX2 analytically ! ! A25 A(9,2,13) 56.16 calculate D2E/DX2 analytically ! ! A26 A(9,2,16) 63.8385 calculate D2E/DX2 analytically ! ! A27 A(10,2,12) 49.3305 calculate D2E/DX2 analytically ! ! A28 A(10,2,16) 49.5362 calculate D2E/DX2 analytically ! ! A29 A(12,2,13) 63.8323 calculate D2E/DX2 analytically ! ! A30 A(12,2,16) 60.3236 calculate D2E/DX2 analytically ! ! A31 A(2,5,7) 121.4112 calculate D2E/DX2 analytically ! ! A32 A(2,5,8) 121.1288 calculate D2E/DX2 analytically ! ! A33 A(2,5,15) 116.6245 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 117.46 calculate D2E/DX2 analytically ! ! A35 A(7,5,10) 126.509 calculate D2E/DX2 analytically ! ! A36 A(7,5,15) 84.1261 calculate D2E/DX2 analytically ! ! A37 A(7,5,16) 78.732 calculate D2E/DX2 analytically ! ! A38 A(8,5,15) 68.7456 calculate D2E/DX2 analytically ! ! A39 A(8,5,16) 110.5651 calculate D2E/DX2 analytically ! ! A40 A(10,5,15) 49.827 calculate D2E/DX2 analytically ! ! A41 A(10,5,16) 50.4263 calculate D2E/DX2 analytically ! ! A42 A(15,5,16) 44.8966 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 50.6679 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 50.7423 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 123.3077 calculate D2E/DX2 analytically ! ! A46 A(3,9,4) 45.3195 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 114.8721 calculate D2E/DX2 analytically ! ! A48 A(3,9,11) 77.287 calculate D2E/DX2 analytically ! ! A49 A(3,9,12) 77.5363 calculate D2E/DX2 analytically ! ! A50 A(4,9,11) 78.1161 calculate D2E/DX2 analytically ! ! A51 A(4,9,12) 117.4525 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 121.4111 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 121.1287 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 117.4601 calculate D2E/DX2 analytically ! ! A55 A(1,10,5) 56.6115 calculate D2E/DX2 analytically ! ! A56 A(1,10,8) 64.8743 calculate D2E/DX2 analytically ! ! A57 A(1,10,13) 106.8511 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 104.4949 calculate D2E/DX2 analytically ! ! A59 A(2,10,4) 50.6651 calculate D2E/DX2 analytically ! ! A60 A(2,10,8) 49.3327 calculate D2E/DX2 analytically ! ! A61 A(2,10,14) 121.8971 calculate D2E/DX2 analytically ! ! A62 A(4,10,5) 64.8803 calculate D2E/DX2 analytically ! ! A63 A(4,10,8) 61.7927 calculate D2E/DX2 analytically ! ! A64 A(4,10,13) 120.0693 calculate D2E/DX2 analytically ! ! A65 A(4,10,14) 79.5837 calculate D2E/DX2 analytically ! ! A66 A(5,10,9) 106.8469 calculate D2E/DX2 analytically ! ! A67 A(5,10,14) 107.529 calculate D2E/DX2 analytically ! ! A68 A(8,10,9) 122.4951 calculate D2E/DX2 analytically ! ! A69 A(8,10,14) 84.0526 calculate D2E/DX2 analytically ! ! A70 A(9,10,13) 124.2972 calculate D2E/DX2 analytically ! ! A71 A(9,10,14) 117.8514 calculate D2E/DX2 analytically ! ! A72 A(13,10,14) 117.8514 calculate D2E/DX2 analytically ! ! A73 A(2,13,7) 49.7432 calculate D2E/DX2 analytically ! ! A74 A(2,13,8) 51.4027 calculate D2E/DX2 analytically ! ! A75 A(2,13,15) 122.6742 calculate D2E/DX2 analytically ! ! A76 A(7,13,8) 44.3258 calculate D2E/DX2 analytically ! ! A77 A(7,13,10) 118.1904 calculate D2E/DX2 analytically ! ! A78 A(7,13,15) 80.3124 calculate D2E/DX2 analytically ! ! A79 A(7,13,16) 71.24 calculate D2E/DX2 analytically ! ! A80 A(8,13,15) 74.158 calculate D2E/DX2 analytically ! ! A81 A(8,13,16) 112.8806 calculate D2E/DX2 analytically ! ! A82 A(10,13,15) 121.4112 calculate D2E/DX2 analytically ! ! A83 A(10,13,16) 121.1288 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 117.46 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 179.9588 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0028 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -121.2202 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,16) -101.078 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) 0.0137 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) -179.9424 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,13) 58.8346 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,16) 78.9769 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,5) -90.0369 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,6) 90.0071 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,13) -31.2159 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,16) -11.0737 calculate D2E/DX2 analytically ! ! D13 D(3,1,10,5) 145.4981 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,8) 171.0173 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,13) 121.5373 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,14) -112.8367 calculate D2E/DX2 analytically ! ! D17 D(11,1,10,5) 173.1052 calculate D2E/DX2 analytically ! ! D18 D(11,1,10,8) -161.3757 calculate D2E/DX2 analytically ! ! D19 D(11,1,10,13) 149.1443 calculate D2E/DX2 analytically ! ! D20 D(11,1,10,14) -85.2296 calculate D2E/DX2 analytically ! ! D21 D(12,1,10,5) 115.2101 calculate D2E/DX2 analytically ! ! D22 D(12,1,10,8) 140.7292 calculate D2E/DX2 analytically ! ! D23 D(12,1,10,13) 91.2492 calculate D2E/DX2 analytically ! ! D24 D(12,1,10,14) -143.1248 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,7) -179.9549 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,8) -0.0139 calculate D2E/DX2 analytically ! ! D27 D(1,2,5,15) 80.1415 calculate D2E/DX2 analytically ! ! D28 D(6,2,5,7) 0.0012 calculate D2E/DX2 analytically ! ! D29 D(6,2,5,8) 179.9421 calculate D2E/DX2 analytically ! ! D30 D(6,2,5,15) -99.9024 calculate D2E/DX2 analytically ! ! D31 D(9,2,5,7) 120.1069 calculate D2E/DX2 analytically ! ! D32 D(9,2,5,8) -59.9521 calculate D2E/DX2 analytically ! ! D33 D(9,2,5,15) 20.2033 calculate D2E/DX2 analytically ! ! D34 D(12,2,5,7) 97.5805 calculate D2E/DX2 analytically ! ! D35 D(12,2,5,8) -82.4785 calculate D2E/DX2 analytically ! ! D36 D(12,2,5,15) -2.3231 calculate D2E/DX2 analytically ! ! D37 D(5,2,9,3) 149.1674 calculate D2E/DX2 analytically ! ! D38 D(5,2,9,4) 89.4563 calculate D2E/DX2 analytically ! ! D39 D(5,2,9,11) 120.6722 calculate D2E/DX2 analytically ! ! D40 D(6,2,9,3) -83.5005 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,4) -143.2116 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,11) -111.9957 calculate D2E/DX2 analytically ! ! D43 D(13,2,9,3) 172.9472 calculate D2E/DX2 analytically ! ! D44 D(13,2,9,4) 113.236 calculate D2E/DX2 analytically ! ! D45 D(13,2,9,11) 144.4519 calculate D2E/DX2 analytically ! ! D46 D(16,2,9,3) -160.6561 calculate D2E/DX2 analytically ! ! D47 D(16,2,9,4) 139.6327 calculate D2E/DX2 analytically ! ! D48 D(16,2,9,11) 170.8487 calculate D2E/DX2 analytically ! ! D49 D(6,2,10,4) -137.0227 calculate D2E/DX2 analytically ! ! D50 D(6,2,10,8) 138.8084 calculate D2E/DX2 analytically ! ! D51 D(6,2,10,14) -175.2675 calculate D2E/DX2 analytically ! ! D52 D(12,2,10,4) -100.4698 calculate D2E/DX2 analytically ! ! D53 D(12,2,10,8) 175.3613 calculate D2E/DX2 analytically ! ! D54 D(12,2,10,14) -138.7146 calculate D2E/DX2 analytically ! ! D55 D(16,2,10,4) 176.7148 calculate D2E/DX2 analytically ! ! D56 D(16,2,10,8) 92.5459 calculate D2E/DX2 analytically ! ! D57 D(16,2,10,14) 138.47 calculate D2E/DX2 analytically ! ! D58 D(9,2,12,1) 53.6085 calculate D2E/DX2 analytically ! ! D59 D(1,2,13,7) -150.8132 calculate D2E/DX2 analytically ! ! D60 D(1,2,13,8) -92.3809 calculate D2E/DX2 analytically ! ! D61 D(1,2,13,15) -114.4263 calculate D2E/DX2 analytically ! ! D62 D(6,2,13,7) 82.681 calculate D2E/DX2 analytically ! ! D63 D(6,2,13,8) 141.1132 calculate D2E/DX2 analytically ! ! D64 D(6,2,13,15) 119.0678 calculate D2E/DX2 analytically ! ! D65 D(9,2,13,7) 178.8674 calculate D2E/DX2 analytically ! ! D66 D(9,2,13,8) -122.7003 calculate D2E/DX2 analytically ! ! D67 D(9,2,13,15) -144.7457 calculate D2E/DX2 analytically ! ! D68 D(12,2,13,7) 152.6926 calculate D2E/DX2 analytically ! ! D69 D(12,2,13,8) -148.8751 calculate D2E/DX2 analytically ! ! D70 D(12,2,13,15) -170.9206 calculate D2E/DX2 analytically ! ! D71 D(1,4,9,10) 115.1209 calculate D2E/DX2 analytically ! ! D72 D(7,5,10,1) -143.4546 calculate D2E/DX2 analytically ! ! D73 D(7,5,10,4) -170.4969 calculate D2E/DX2 analytically ! ! D74 D(7,5,10,9) -112.1381 calculate D2E/DX2 analytically ! ! D75 D(7,5,10,14) 120.4498 calculate D2E/DX2 analytically ! ! D76 D(15,5,10,1) 178.8768 calculate D2E/DX2 analytically ! ! D77 D(15,5,10,4) 151.8345 calculate D2E/DX2 analytically ! ! D78 D(15,5,10,9) -149.8067 calculate D2E/DX2 analytically ! ! D79 D(15,5,10,14) 82.7812 calculate D2E/DX2 analytically ! ! D80 D(16,5,10,1) -121.4521 calculate D2E/DX2 analytically ! ! D81 D(16,5,10,4) -148.4944 calculate D2E/DX2 analytically ! ! D82 D(16,5,10,9) -90.1356 calculate D2E/DX2 analytically ! ! D83 D(16,5,10,14) 142.4523 calculate D2E/DX2 analytically ! ! D84 D(13,5,16,2) 108.9067 calculate D2E/DX2 analytically ! ! D85 D(5,8,10,13) 62.2579 calculate D2E/DX2 analytically ! ! D86 D(3,9,10,5) -31.1205 calculate D2E/DX2 analytically ! ! D87 D(3,9,10,8) -11.4587 calculate D2E/DX2 analytically ! ! D88 D(3,9,10,13) -90.1051 calculate D2E/DX2 analytically ! ! D89 D(3,9,10,14) 89.9388 calculate D2E/DX2 analytically ! ! D90 D(11,9,10,5) -121.0565 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,8) -101.3947 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,13) 179.9588 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,14) 0.0028 calculate D2E/DX2 analytically ! ! D94 D(12,9,10,5) 58.9983 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,8) 78.6602 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,13) 0.0137 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,14) -179.9424 calculate D2E/DX2 analytically ! ! D98 D(1,10,13,7) 21.1731 calculate D2E/DX2 analytically ! ! D99 D(1,10,13,15) 117.1195 calculate D2E/DX2 analytically ! ! D100 D(1,10,13,16) -62.9395 calculate D2E/DX2 analytically ! ! D101 D(4,10,13,7) -1.9525 calculate D2E/DX2 analytically ! ! D102 D(4,10,13,15) 93.994 calculate D2E/DX2 analytically ! ! D103 D(4,10,13,16) -86.0651 calculate D2E/DX2 analytically ! ! D104 D(9,10,13,7) 84.0987 calculate D2E/DX2 analytically ! ! D105 D(9,10,13,15) -179.9549 calculate D2E/DX2 analytically ! ! D106 D(9,10,13,16) -0.0139 calculate D2E/DX2 analytically ! ! D107 D(14,10,13,7) -95.9453 calculate D2E/DX2 analytically ! ! D108 D(14,10,13,15) 0.0012 calculate D2E/DX2 analytically ! ! D109 D(14,10,13,16) 179.9421 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750454 0.221214 -2.418999 2 6 0 1.914320 -0.527104 -2.302062 3 1 0 -0.187850 -0.238699 -2.659648 4 1 0 0.757304 1.285079 -2.272141 5 6 0 3.159310 0.005365 -1.994310 6 1 0 1.847201 -1.588794 -2.460962 7 1 0 4.029332 -0.616575 -1.916209 8 1 0 3.286625 1.058437 -1.826218 9 6 0 0.276592 0.005867 -0.330647 10 6 0 1.484385 0.625341 -0.037860 11 1 0 -0.626508 0.571177 -0.451816 12 1 0 0.212425 -1.060233 -0.443500 13 6 0 2.687530 -0.046812 0.132106 14 1 0 1.488101 1.696047 0.064672 15 1 0 3.594296 0.478945 0.358384 16 1 0 2.743930 -1.115548 0.042397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388610 0.000000 3 H 1.072309 2.151781 0.000000 4 H 1.073976 2.150253 1.834496 0.000000 5 C 2.455512 1.388609 3.421363 2.735780 0.000000 6 H 2.116776 1.075611 2.450237 3.079395 2.116775 7 H 3.421363 2.151781 4.298850 3.801202 1.072309 8 H 2.735780 2.150253 3.801203 2.578309 1.073977 9 C 2.152239 2.617765 2.387418 2.374209 3.328339 10 C 2.524241 2.576739 3.227492 2.440474 2.649045 11 H 2.426583 3.329480 2.392246 2.395448 4.126966 12 H 2.415403 2.575835 2.397175 3.023460 3.496376 13 C 3.214380 2.598790 4.012296 3.358588 2.178748 14 H 2.981254 3.274980 3.738177 2.482670 3.144957 15 H 3.983430 3.303396 4.891641 3.951966 2.438987 16 H 3.437928 2.555584 4.082309 3.881595 2.361602 6 7 8 9 10 6 H 0.000000 7 H 2.450237 0.000000 8 H 3.079395 1.834497 0.000000 9 C 3.089984 4.121226 3.522064 0.000000 10 C 3.302340 3.398132 2.575628 1.388610 0.000000 11 H 3.849854 5.023151 4.176004 1.072309 2.151781 12 H 2.649910 4.115153 3.981379 1.073976 2.150253 13 C 3.131751 2.514092 2.327127 2.455512 1.388609 14 H 4.159082 3.966102 2.686391 2.116776 1.075611 15 H 3.908529 2.561873 2.280999 3.421363 2.151781 16 H 2.700906 2.395281 2.917611 2.735780 2.150253 11 12 13 14 15 11 H 0.000000 12 H 1.834496 0.000000 13 C 3.421363 2.735780 0.000000 14 H 2.450237 3.079395 2.116775 0.000000 15 H 4.298850 3.801202 1.072309 2.450237 0.000000 16 H 3.801203 2.578309 1.073977 3.079395 1.834497 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 -0.685783 -1.405765 -0.315034 2 6 0 0.509168 -1.141672 0.341154 3 1 0 -1.487921 -1.924713 0.171909 4 1 0 -0.840553 -1.097585 -1.332136 5 6 0 1.585459 -0.476303 -0.230787 6 1 0 0.607807 -1.474970 1.359055 7 1 0 2.488352 -0.297564 0.319379 8 1 0 1.544273 -0.121645 -1.243677 9 6 0 -1.563098 0.457525 0.309945 10 6 0 -0.530327 1.113484 -0.346820 11 1 0 -2.481966 0.220982 -0.189630 12 1 0 -1.470854 0.168451 1.340163 13 6 0 0.682100 1.449419 0.240890 14 1 0 -0.679542 1.379429 -1.378298 15 1 0 1.448666 1.957539 -0.310506 16 1 0 0.886624 1.209951 1.267657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4640992 4.1559673 2.5242846 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 232.4519016545 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) = -231.570174392 A.U. after 14 cycles Convg = 0.1482D-08 -V/T = 2.0015 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= 7.33D-02 1.07D-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= 4.29D-03 1.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 5.45D-05 1.95D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.77D-07 8.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.78D-09 5.63D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.18D-11 5.39D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17592 -11.17108 -11.17017 -11.16512 -11.15405 Alpha occ. eigenvalues -- -11.15254 -1.10287 -1.02508 -0.95725 -0.86980 Alpha occ. eigenvalues -- -0.76408 -0.75633 -0.65518 -0.63779 -0.61756 Alpha occ. eigenvalues -- -0.58123 -0.54208 -0.51713 -0.50207 -0.49957 Alpha occ. eigenvalues -- -0.48525 -0.28979 -0.28236 Alpha virt. eigenvalues -- 0.14267 0.18701 0.26788 0.27684 0.28257 Alpha virt. eigenvalues -- 0.29264 0.33314 0.34345 0.36809 0.37190 Alpha virt. eigenvalues -- 0.38599 0.39234 0.42570 0.52829 0.55657 Alpha virt. eigenvalues -- 0.57550 0.60994 0.89365 0.89777 0.91579 Alpha virt. eigenvalues -- 0.94301 0.96273 1.00261 1.03742 1.05341 Alpha virt. eigenvalues -- 1.06189 1.08804 1.13775 1.15280 1.19035 Alpha virt. eigenvalues -- 1.22704 1.29295 1.30751 1.32379 1.34696 Alpha virt. eigenvalues -- 1.35993 1.37201 1.41866 1.42382 1.43070 Alpha virt. eigenvalues -- 1.48901 1.55596 1.61482 1.64313 1.72490 Alpha virt. eigenvalues -- 1.79311 1.84809 2.17026 2.17109 2.26985 Alpha virt. eigenvalues -- 2.78215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.388930 0.453233 0.391638 0.400745 -0.094604 -0.038952 2 C 0.453233 5.352397 -0.045901 -0.049865 0.463999 0.405140 3 H 0.391638 -0.045901 0.452501 -0.020095 0.002367 -0.001282 4 H 0.400745 -0.049865 -0.020095 0.460027 0.001828 0.001834 5 C -0.094604 0.463999 0.002367 0.001828 5.355618 -0.038319 6 H -0.038952 0.405140 -0.001282 0.001834 -0.038319 0.453847 7 H 0.002371 -0.046491 -0.000044 0.000007 0.392160 -0.001329 8 H 0.001960 -0.050541 0.000003 0.001325 0.401120 0.001824 9 C 0.049218 -0.058495 -0.007832 -0.018398 -0.012883 0.000286 10 C -0.074115 -0.104708 0.000979 -0.007242 -0.053022 0.000849 11 H -0.007532 0.001118 -0.001032 -0.000466 0.000065 -0.000005 12 H -0.014817 -0.003988 -0.000677 0.001156 0.000423 0.000714 13 C -0.018843 -0.061584 0.000143 0.000665 0.034858 0.000654 14 H 0.000094 0.000961 -0.000003 0.000816 0.000567 0.000003 15 H 0.000149 0.000980 0.000000 -0.000006 -0.006870 -0.000011 16 H 0.000602 -0.005424 -0.000004 0.000017 -0.015677 0.000500 7 8 9 10 11 12 1 C 0.002371 0.001960 0.049218 -0.074115 -0.007532 -0.014817 2 C -0.046491 -0.050541 -0.058495 -0.104708 0.001118 -0.003988 3 H -0.000044 0.000003 -0.007832 0.000979 -0.001032 -0.000677 4 H 0.000007 0.001325 -0.018398 -0.007242 -0.000466 0.001156 5 C 0.392160 0.401120 -0.012883 -0.053022 0.000065 0.000423 6 H -0.001329 0.001824 0.000286 0.000849 -0.000005 0.000714 7 H 0.454995 -0.020747 0.000050 0.001058 0.000000 -0.000001 8 H -0.020747 0.458827 0.000412 -0.005243 -0.000002 0.000013 9 C 0.000050 0.000412 5.367260 0.450295 0.391109 0.397945 10 C 0.001058 -0.005243 0.450295 5.366879 -0.046554 -0.049301 11 H 0.000000 -0.000002 0.391109 -0.046554 0.452519 -0.020139 12 H -0.000001 0.000013 0.397945 -0.049301 -0.020139 0.454074 13 C -0.004700 -0.017324 -0.094258 0.467683 0.002372 0.001766 14 H -0.000007 0.000608 -0.039737 0.404800 -0.001241 0.001824 15 H -0.000535 -0.001198 0.002392 -0.047023 -0.000045 0.000004 16 H -0.000730 0.001196 0.001798 -0.050898 0.000004 0.001342 13 14 15 16 1 C -0.018843 0.000094 0.000149 0.000602 2 C -0.061584 0.000961 0.000980 -0.005424 3 H 0.000143 -0.000003 0.000000 -0.000004 4 H 0.000665 0.000816 -0.000006 0.000017 5 C 0.034858 0.000567 -0.006870 -0.015677 6 H 0.000654 0.000003 -0.000011 0.000500 7 H -0.004700 -0.000007 -0.000535 -0.000730 8 H -0.017324 0.000608 -0.001198 0.001196 9 C -0.094258 -0.039737 0.002392 0.001798 10 C 0.467683 0.404800 -0.047023 -0.050898 11 H 0.002372 -0.001241 -0.000045 0.000004 12 H 0.001766 0.001824 0.000004 0.001342 13 C 5.370820 -0.037914 0.393524 0.401545 14 H -0.037914 0.453900 -0.001336 0.001840 15 H 0.393524 -0.001336 0.457322 -0.020533 16 H 0.401545 0.001840 -0.020533 0.459220 Mulliken atomic charges: 1 1 C -0.440079 2 C -0.250830 3 H 0.229239 4 H 0.227653 5 C -0.431630 6 H 0.214245 7 H 0.223942 8 H 0.227767 9 C -0.429161 10 C -0.254438 11 H 0.229828 12 H 0.229660 13 C -0.439407 14 H 0.214824 15 H 0.223185 16 H 0.225203 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016813 2 C -0.036585 5 C 0.020078 9 C 0.030327 10 C -0.039615 13 C 0.008981 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.827188 2 C -0.509364 3 H 0.505367 4 H 0.336398 5 C -0.837448 6 H 0.465869 7 H 0.524328 8 H 0.338418 9 C -0.822273 10 C -0.496712 11 H 0.514469 12 H 0.349215 13 C -0.847771 14 H 0.459385 15 H 0.503988 16 H 0.343320 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014577 2 C -0.043495 3 H 0.000000 4 H 0.000000 5 C 0.025298 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.041410 10 C -0.037326 11 H 0.000000 12 H 0.000000 13 C -0.000463 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 562.7402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1632 Y= -0.0625 Z= 0.0168 Tot= 0.1756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5440 YY= -45.3063 ZZ= -36.5547 XY= 4.1805 XZ= 0.9525 YZ= -2.4754 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9243 YY= -5.8379 ZZ= 2.9136 XY= 4.1805 XZ= 0.9525 YZ= -2.4754 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5226 YYY= -0.5711 ZZZ= 0.1307 XYY= -0.1089 XXY= -0.1687 XXZ= 0.2394 XZZ= -0.0547 YZZ= 0.2103 YYZ= 0.2009 XYZ= -0.2527 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -326.2665 YYYY= -370.5180 ZZZZ= -91.4067 XXXY= 16.3120 XXXZ= 7.1658 YYYX= 18.3137 YYYZ= -12.1488 ZZZX= 1.9563 ZZZY= -5.2322 XXYY= -116.8320 XXZZ= -71.7411 YYZZ= -71.7410 XXYZ= -4.9266 YYXZ= 0.1096 ZZXY= 1.9858 N-N= 2.324519016545D+02 E-N=-1.003125324703D+03 KE= 2.312297845433D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.621 4.495 64.699 -0.430 0.213 48.562 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 0.006113847 -0.016589816 0.035433733 2 6 0.018949070 0.009181389 -0.071066268 3 1 0.002634489 0.001768462 -0.012586319 4 1 0.001618601 -0.000922020 -0.018578175 5 6 -0.030895553 -0.008029524 0.026144663 6 1 -0.000217586 -0.000302422 0.000714907 7 1 0.000961154 0.001173436 -0.006654807 8 1 0.004511613 -0.000931028 -0.019703929 9 6 0.026593417 0.012849401 -0.033272665 10 6 -0.005585435 -0.009516780 0.077937837 11 1 -0.001762659 -0.001194708 0.010579542 12 1 -0.003781929 0.001294125 0.015148887 13 6 -0.014166265 0.010609710 -0.031503361 14 1 -0.000097674 0.000304454 -0.000719692 15 1 -0.002373743 -0.001291174 0.009794195 16 1 -0.002501347 0.001596496 0.018331450 ------------------------------------------------------------------- Cartesian Forces: Max 0.077937837 RMS 0.020427760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014637273 RMS 0.003408361 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 --- -0.02641 0.00282 0.00590 0.00662 0.00765 Eigenvalues --- 0.00809 0.00950 0.01018 0.01158 0.01214 Eigenvalues --- 0.01269 0.01280 0.01308 0.01338 0.01362 Eigenvalues --- 0.01587 0.01600 0.01935 0.02103 0.02579 Eigenvalues --- 0.03171 0.03445 0.03609 0.04549 0.05810 Eigenvalues --- 0.06354 0.06434 0.07632 0.18848 0.22990 Eigenvalues --- 0.23875 0.26446 0.26715 0.28579 0.28827 Eigenvalues --- 0.29313 0.31592 0.31946 0.32414 0.33674 Eigenvalues --- 0.39034 0.39104 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R6 R22 1 0.29864 -0.28981 -0.19836 0.18110 -0.17315 R15 R7 D1 D105 D2 1 0.16349 0.14172 0.14076 0.13567 0.13477 RFO step: Lambda0=3.072013820D-04 Lambda=-3.20228204D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.01357837 RMS(Int)= 0.00045340 Iteration 2 RMS(Cart)= 0.00026157 RMS(Int)= 0.00037371 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00037371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62409 -0.01025 0.00000 -0.01854 -0.01857 2.60553 R2 2.02637 -0.00204 0.00000 -0.00129 -0.00126 2.02511 R3 2.02952 -0.00159 0.00000 -0.00358 -0.00384 2.02568 R4 4.06714 -0.00037 0.00000 -0.00758 -0.00733 4.05981 R5 4.77012 0.00308 0.00000 0.06611 0.06618 4.83631 R6 4.58558 0.00308 0.00000 0.03366 0.03340 4.61898 R7 4.56445 -0.00064 0.00000 0.00793 0.00769 4.57214 R8 2.62409 -0.01430 0.00000 -0.01450 -0.01393 2.61017 R9 2.03261 0.00021 0.00000 -0.00021 -0.00021 2.03240 R10 4.94686 -0.00057 0.00000 0.03088 0.03110 4.97796 R11 4.86933 0.01167 0.00000 0.12319 0.12306 4.99239 R12 4.86762 0.00283 0.00000 0.04866 0.04904 4.91666 R13 4.91100 0.00091 0.00000 0.04189 0.04164 4.95264 R14 4.82935 0.00442 0.00000 0.08059 0.08067 4.91002 R15 4.51157 0.00470 0.00000 0.05122 0.05100 4.56256 R16 4.48660 -0.00053 0.00000 0.01491 0.01460 4.50120 R17 4.61183 0.00629 0.00000 0.08805 0.08840 4.70023 R18 2.02637 -0.00158 0.00000 0.00014 0.00015 2.02652 R19 2.02952 -0.00255 0.00000 -0.00551 -0.00517 2.02435 R20 5.00597 -0.00208 0.00000 0.01545 0.01525 5.02122 R21 4.11724 0.00097 0.00000 -0.04407 -0.04384 4.07340 R22 4.60902 0.00425 0.00000 0.01765 0.01760 4.62662 R23 4.46278 0.00124 0.00000 0.00902 0.00865 4.47143 R24 4.75094 0.00254 0.00000 -0.00867 -0.00869 4.74226 R25 4.86723 0.00285 0.00000 0.06173 0.06195 4.92918 R26 4.39763 0.00231 0.00000 0.01809 0.01761 4.41524 R27 2.62409 -0.01090 0.00000 -0.01940 -0.01903 2.60506 R28 2.02637 -0.00136 0.00000 -0.00043 -0.00041 2.02596 R29 2.02952 -0.00123 0.00000 -0.00315 -0.00324 2.02628 R30 2.62409 -0.01464 0.00000 -0.01503 -0.01481 2.60928 R31 2.03261 0.00023 0.00000 -0.00003 -0.00003 2.03258 R32 2.02637 -0.00238 0.00000 -0.00114 -0.00108 2.02529 R33 2.02952 -0.00248 0.00000 -0.00507 -0.00496 2.02457 A1 2.11902 -0.00112 0.00000 -0.00022 -0.00118 2.11784 A2 2.11410 0.00326 0.00000 0.00315 0.00217 2.11626 A3 2.07723 0.00190 0.00000 0.01820 0.01838 2.09561 A4 2.05007 -0.00214 0.00000 -0.00299 -0.00365 2.04642 A5 2.13505 0.00014 0.00000 0.01874 0.01856 2.15361 A6 1.31528 0.00319 0.00000 0.02857 0.02861 1.34389 A7 1.32955 0.00218 0.00000 0.03175 0.03174 1.36130 A8 1.31802 -0.00023 0.00000 0.01446 0.01445 1.33246 A9 1.99887 -0.00008 0.00000 0.01091 0.01072 2.00959 A10 0.89845 -0.00355 0.00000 -0.01505 -0.01507 0.88338 A11 0.89975 -0.00187 0.00000 -0.01161 -0.01181 0.88794 A12 0.77714 -0.00141 0.00000 -0.00561 -0.00572 0.77142 A13 2.16940 -0.00324 0.00000 -0.01293 -0.01433 2.15506 A14 2.05690 0.00137 0.00000 0.00585 0.00574 2.06263 A15 1.80149 -0.00551 0.00000 -0.02585 -0.02603 1.77546 A16 2.06397 -0.00561 0.00000 -0.03713 -0.03718 2.02680 A17 2.05689 0.00188 0.00000 0.00712 0.00698 2.06387 A18 1.89224 -0.00589 0.00000 -0.04668 -0.04691 1.84534 A19 2.10811 -0.00526 0.00000 -0.05267 -0.05280 2.05531 A20 1.84749 0.00114 0.00000 0.00983 0.00983 1.85732 A21 2.16622 -0.00102 0.00000 -0.00406 -0.00399 2.16223 A22 1.43141 0.00145 0.00000 0.01387 0.01390 1.44531 A23 1.91703 0.00075 0.00000 0.00396 0.00395 1.92098 A24 1.49924 0.00152 0.00000 0.00928 0.00934 1.50858 A25 0.98018 -0.00607 0.00000 -0.01819 -0.01832 0.96186 A26 1.11419 -0.00557 0.00000 -0.02507 -0.02500 1.08919 A27 0.86098 -0.00287 0.00000 -0.01942 -0.01940 0.84158 A28 0.86457 -0.00397 0.00000 -0.02245 -0.02228 0.84229 A29 1.11408 -0.00526 0.00000 -0.02225 -0.02231 1.09178 A30 1.05285 -0.00480 0.00000 -0.02735 -0.02724 1.02560 A31 2.11902 -0.00238 0.00000 -0.00614 -0.00757 2.11146 A32 2.11410 0.00492 0.00000 0.00819 0.00619 2.12029 A33 2.03548 0.00264 0.00000 0.03783 0.03788 2.07336 A34 2.05006 -0.00254 0.00000 -0.00215 -0.00327 2.04680 A35 2.20800 -0.00172 0.00000 0.01224 0.01201 2.22001 A36 1.46828 0.00184 0.00000 0.01314 0.01332 1.48159 A37 1.37413 0.00076 0.00000 0.02005 0.02008 1.39422 A38 1.19984 0.00066 0.00000 0.03351 0.03338 1.23322 A39 1.92973 0.00006 0.00000 0.03038 0.03009 1.95982 A40 0.86965 -0.00410 0.00000 -0.00759 -0.00789 0.86175 A41 0.88010 -0.00235 0.00000 -0.00570 -0.00596 0.87414 A42 0.78359 -0.00207 0.00000 -0.00381 -0.00404 0.77955 A43 0.88432 -0.00319 0.00000 -0.01208 -0.01222 0.87210 A44 0.88562 -0.00153 0.00000 -0.00880 -0.00908 0.87654 A45 2.15212 -0.00022 0.00000 0.01356 0.01329 2.16541 A46 0.79098 -0.00169 0.00000 -0.00795 -0.00809 0.78289 A47 2.00490 0.00305 0.00000 0.03112 0.03131 2.03621 A48 1.34891 0.00243 0.00000 0.02075 0.02072 1.36963 A49 1.35326 -0.00031 0.00000 0.01241 0.01228 1.36555 A50 1.36338 0.00143 0.00000 0.02294 0.02297 1.38636 A51 2.04993 -0.00030 0.00000 0.00654 0.00627 2.05620 A52 2.11902 -0.00114 0.00000 -0.00084 -0.00191 2.11711 A53 2.11410 0.00379 0.00000 0.00535 0.00426 2.11835 A54 2.05007 -0.00266 0.00000 -0.00457 -0.00515 2.04491 A55 0.98806 -0.00604 0.00000 -0.01902 -0.01912 0.96894 A56 1.13227 -0.00558 0.00000 -0.02669 -0.02658 1.10569 A57 1.86490 -0.00509 0.00000 -0.03909 -0.03918 1.82572 A58 1.82378 0.00107 0.00000 0.01039 0.01036 1.83414 A59 0.88427 -0.00348 0.00000 -0.02533 -0.02506 0.85921 A60 0.86102 -0.00352 0.00000 -0.01937 -0.01939 0.84163 A61 2.12751 -0.00088 0.00000 -0.00178 -0.00169 2.12582 A62 1.13237 -0.00554 0.00000 -0.02505 -0.02505 1.10732 A63 1.07849 -0.00504 0.00000 -0.03069 -0.03050 1.04798 A64 2.09560 -0.00481 0.00000 -0.04731 -0.04734 2.04827 A65 1.38900 0.00181 0.00000 0.01802 0.01800 1.40699 A66 1.86483 -0.00631 0.00000 -0.03717 -0.03745 1.82738 A67 1.87673 0.00085 0.00000 0.00766 0.00766 1.88439 A68 2.13794 -0.00646 0.00000 -0.04902 -0.04916 2.08878 A69 1.46700 0.00139 0.00000 0.01014 0.01029 1.47728 A70 2.16940 -0.00300 0.00000 -0.01180 -0.01334 2.15606 A71 2.05690 0.00144 0.00000 0.00581 0.00568 2.06257 A72 2.05689 0.00156 0.00000 0.00603 0.00597 2.06286 A73 0.86818 -0.00418 0.00000 -0.00810 -0.00834 0.85984 A74 0.89715 -0.00259 0.00000 -0.00886 -0.00910 0.88805 A75 2.14107 -0.00099 0.00000 0.02351 0.02336 2.16443 A76 0.77363 -0.00191 0.00000 -0.00191 -0.00210 0.77153 A77 2.06281 0.00193 0.00000 0.02927 0.02933 2.09215 A78 1.40172 0.00264 0.00000 0.02525 0.02548 1.42720 A79 1.24337 0.00009 0.00000 0.02768 0.02762 1.27100 A80 1.29430 0.00168 0.00000 0.03382 0.03388 1.32818 A81 1.97014 -0.00060 0.00000 0.02550 0.02526 1.99540 A82 2.11902 -0.00193 0.00000 -0.00414 -0.00579 2.11323 A83 2.11410 0.00413 0.00000 0.00419 0.00268 2.11678 A84 2.05006 -0.00221 0.00000 -0.00014 -0.00140 2.04867 D1 3.14087 0.00075 0.00000 0.01414 0.01374 -3.12858 D2 0.00005 -0.00483 0.00000 -0.04910 -0.04922 -0.04918 D3 -2.11569 -0.00240 0.00000 -0.03800 -0.03796 -2.15365 D4 -1.76414 -0.00408 0.00000 -0.04113 -0.04109 -1.80523 D5 0.00024 0.00808 0.00000 0.09362 0.09332 0.09356 D6 -3.14059 0.00250 0.00000 0.03038 0.03036 -3.11022 D7 1.02686 0.00492 0.00000 0.04148 0.04162 1.06848 D8 1.37841 0.00324 0.00000 0.03835 0.03850 1.41690 D9 -1.57144 0.00542 0.00000 0.06218 0.06194 -1.50950 D10 1.57092 -0.00016 0.00000 -0.00107 -0.00102 1.56990 D11 -0.54482 0.00226 0.00000 0.01003 0.01024 -0.53458 D12 -0.19327 0.00058 0.00000 0.00690 0.00711 -0.18616 D13 2.53942 0.00110 0.00000 0.00943 0.00955 2.54897 D14 2.98481 0.00178 0.00000 0.01381 0.01395 2.99877 D15 2.12123 0.00099 0.00000 0.01783 0.01784 2.13907 D16 -1.96937 0.00069 0.00000 0.00979 0.00978 -1.95959 D17 3.02126 0.00049 0.00000 0.00134 0.00155 3.02281 D18 -2.81654 0.00117 0.00000 0.00572 0.00596 -2.81058 D19 2.60306 0.00038 0.00000 0.00974 0.00985 2.61291 D20 -1.48754 0.00009 0.00000 0.00169 0.00178 -1.48576 D21 2.01079 0.00001 0.00000 -0.00280 -0.00267 2.00812 D22 2.45619 0.00069 0.00000 0.00159 0.00174 2.45792 D23 1.59260 -0.00010 0.00000 0.00561 0.00562 1.59822 D24 -2.49800 -0.00039 0.00000 -0.00244 -0.00244 -2.50044 D25 -3.14081 -0.00175 0.00000 -0.00539 -0.00513 3.13725 D26 -0.00024 -0.00879 0.00000 -0.11040 -0.11032 -0.11057 D27 1.39873 -0.00460 0.00000 -0.04578 -0.04528 1.35346 D28 0.00002 0.00382 0.00000 0.05785 0.05788 0.05790 D29 3.14058 -0.00322 0.00000 -0.04716 -0.04732 3.09326 D30 -1.74363 0.00098 0.00000 0.01747 0.01772 -1.72590 D31 2.09626 0.00190 0.00000 0.03828 0.03841 2.13468 D32 -1.04636 -0.00514 0.00000 -0.06673 -0.06678 -1.11314 D33 0.35261 -0.00095 0.00000 -0.00210 -0.00174 0.35088 D34 1.70310 0.00377 0.00000 0.04862 0.04818 1.75128 D35 -1.43952 -0.00327 0.00000 -0.05639 -0.05702 -1.49654 D36 -0.04055 0.00093 0.00000 0.00824 0.00803 -0.03252 D37 2.60346 0.00034 0.00000 0.01148 0.01139 2.61485 D38 1.56131 0.00044 0.00000 0.01261 0.01247 1.57378 D39 2.10613 0.00120 0.00000 0.02044 0.02043 2.12656 D40 -1.45736 -0.00025 0.00000 -0.00212 -0.00212 -1.45948 D41 -2.49951 -0.00015 0.00000 -0.00099 -0.00103 -2.50055 D42 -1.95469 0.00061 0.00000 0.00684 0.00693 -1.94777 D43 3.01850 0.00034 0.00000 0.00156 0.00176 3.02026 D44 1.97634 0.00045 0.00000 0.00269 0.00284 1.97918 D45 2.52116 0.00120 0.00000 0.01052 0.01080 2.53196 D46 -2.80398 0.00085 0.00000 0.00257 0.00284 -2.80114 D47 2.43705 0.00095 0.00000 0.00371 0.00393 2.44098 D48 2.98187 0.00171 0.00000 0.01154 0.01188 2.99376 D49 -2.39150 -0.00129 0.00000 -0.00928 -0.00916 -2.40066 D50 2.42266 0.00101 0.00000 0.00304 0.00305 2.42572 D51 -3.05900 -0.00040 0.00000 -0.00485 -0.00489 -3.06389 D52 -1.75353 -0.00164 0.00000 -0.00758 -0.00745 -1.76098 D53 3.06063 0.00065 0.00000 0.00474 0.00476 3.06539 D54 -2.42103 -0.00076 0.00000 -0.00315 -0.00318 -2.42421 D55 3.08425 0.00048 0.00000 0.00232 0.00235 3.08661 D56 1.61523 0.00278 0.00000 0.01464 0.01457 1.62980 D57 2.41676 0.00137 0.00000 0.00674 0.00663 2.42338 D58 0.93565 0.00050 0.00000 -0.01144 -0.01104 0.92461 D59 -2.63219 -0.00129 0.00000 -0.00863 -0.00882 -2.64100 D60 -1.61235 -0.00087 0.00000 -0.00342 -0.00357 -1.61592 D61 -1.99712 -0.00152 0.00000 -0.01537 -0.01552 -2.01264 D62 1.44306 0.00008 0.00000 -0.00178 -0.00185 1.44121 D63 2.46289 0.00050 0.00000 0.00343 0.00340 2.46629 D64 2.07813 -0.00015 0.00000 -0.00852 -0.00855 2.06958 D65 3.12183 -0.00074 0.00000 0.00260 0.00254 3.12436 D66 -2.14152 -0.00032 0.00000 0.00780 0.00778 -2.13374 D67 -2.52629 -0.00098 0.00000 -0.00415 -0.00417 -2.53046 D68 2.66499 -0.00156 0.00000 0.00042 0.00028 2.66527 D69 -2.59836 -0.00114 0.00000 0.00563 0.00553 -2.59283 D70 -2.98313 -0.00179 0.00000 -0.00632 -0.00642 -2.98955 D71 2.00924 0.00104 0.00000 0.01973 0.01950 2.02874 D72 -2.50376 -0.00117 0.00000 -0.00791 -0.00805 -2.51181 D73 -2.97573 -0.00164 0.00000 -0.00684 -0.00709 -2.98282 D74 -1.95718 -0.00213 0.00000 -0.02262 -0.02273 -1.97991 D75 2.10225 -0.00045 0.00000 -0.01109 -0.01113 2.09112 D76 3.12199 -0.00063 0.00000 0.00339 0.00329 3.12528 D77 2.65001 -0.00110 0.00000 0.00446 0.00425 2.65426 D78 -2.61462 -0.00158 0.00000 -0.01132 -0.01139 -2.62601 D79 1.44480 0.00010 0.00000 0.00021 0.00021 1.44502 D80 -2.11974 -0.00044 0.00000 0.00444 0.00431 -2.11543 D81 -2.59172 -0.00091 0.00000 0.00551 0.00528 -2.58644 D82 -1.57316 -0.00140 0.00000 -0.01027 -0.01036 -1.58353 D83 2.48626 0.00028 0.00000 0.00126 0.00124 2.48750 D84 1.90078 0.00091 0.00000 0.02437 0.02437 1.92515 D85 1.08660 0.00021 0.00000 -0.03071 -0.03011 1.05650 D86 -0.54316 0.00218 0.00000 0.00876 0.00878 -0.53438 D87 -0.19999 0.00056 0.00000 0.00757 0.00752 -0.19247 D88 -1.57263 0.00500 0.00000 0.05777 0.05748 -1.51515 D89 1.56973 -0.00076 0.00000 -0.00696 -0.00701 1.56272 D90 -2.11284 -0.00222 0.00000 -0.03598 -0.03604 -2.14887 D91 -1.76967 -0.00384 0.00000 -0.03717 -0.03729 -1.80697 D92 3.14087 0.00060 0.00000 0.01303 0.01267 -3.12964 D93 0.00005 -0.00517 0.00000 -0.05170 -0.05183 -0.05178 D94 1.02972 0.00541 0.00000 0.04568 0.04581 1.07552 D95 1.37288 0.00378 0.00000 0.04449 0.04455 1.41743 D96 0.00024 0.00822 0.00000 0.09469 0.09452 0.09475 D97 -3.14059 0.00246 0.00000 0.02995 0.03002 -3.11057 D98 0.36954 -0.00126 0.00000 -0.00297 -0.00288 0.36666 D99 2.04412 0.00235 0.00000 0.04741 0.04745 2.09157 D100 -1.09850 -0.00440 0.00000 -0.05605 -0.05607 -1.15458 D101 -0.03408 0.00078 0.00000 0.00923 0.00876 -0.02532 D102 1.64050 0.00439 0.00000 0.05962 0.05908 1.69958 D103 -1.50212 -0.00236 0.00000 -0.04384 -0.04444 -1.54656 D104 1.46780 -0.00554 0.00000 -0.05547 -0.05515 1.41265 D105 -3.14081 -0.00193 0.00000 -0.00509 -0.00483 3.13755 D106 -0.00024 -0.00868 0.00000 -0.10855 -0.10835 -0.10859 D107 -1.67456 0.00022 0.00000 0.00926 0.00936 -1.66520 D108 0.00002 0.00383 0.00000 0.05965 0.05968 0.05970 D109 3.14058 -0.00292 0.00000 -0.04381 -0.04384 3.09674 Item Value Threshold Converged? Maximum Force 0.014637 0.000450 NO RMS Force 0.003408 0.000300 NO Maximum Displacement 0.076908 0.001800 NO RMS Displacement 0.013678 0.001200 NO Predicted change in Energy=-1.603949D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757578 0.209519 -2.420960 2 6 0 1.916020 -0.533192 -2.334697 3 1 0 -0.176691 -0.243649 -2.685914 4 1 0 0.769082 1.274247 -2.297349 5 6 0 3.139785 0.002063 -1.982949 6 1 0 1.852027 -1.594609 -2.495938 7 1 0 4.015483 -0.614172 -1.924417 8 1 0 3.272357 1.057060 -1.852697 9 6 0 0.294724 0.014705 -0.332115 10 6 0 1.483018 0.631239 -0.003168 11 1 0 -0.614355 0.574294 -0.431201 12 1 0 0.226063 -1.051270 -0.425529 13 6 0 2.682105 -0.041671 0.122996 14 1 0 1.486961 1.701339 0.105369 15 1 0 3.584198 0.478204 0.377130 16 1 0 2.729092 -1.110401 0.064627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378785 0.000000 3 H 1.071644 2.141641 0.000000 4 H 1.071941 2.140957 1.830157 0.000000 5 C 2.431008 1.381240 3.399050 2.708788 0.000000 6 H 2.111473 1.075500 2.444767 3.072873 2.114436 7 H 3.396905 2.140708 4.276854 3.774165 1.072389 8 H 2.713920 2.144965 3.779156 2.551720 1.071242 9 C 2.148361 2.634222 2.414404 2.381933 3.289344 10 C 2.559263 2.641858 3.273711 2.487254 2.657117 11 H 2.444259 3.354492 2.438095 2.426178 4.102308 12 H 2.419470 2.601784 2.433886 3.034239 3.467685 13 C 3.199782 2.620827 4.012914 3.354008 2.155548 14 H 3.023221 3.336337 3.787080 2.543780 3.159183 15 H 3.986386 3.340620 4.903834 3.963761 2.448302 16 H 3.436160 2.598271 4.093936 3.886788 2.366180 6 7 8 9 10 6 H 0.000000 7 H 2.443038 0.000000 8 H 3.076109 1.830408 0.000000 9 C 3.114035 4.095725 3.502138 0.000000 10 C 3.362212 3.414033 2.608412 1.378537 0.000000 11 H 3.879475 5.007749 4.166563 1.072092 2.141362 12 H 2.688042 4.098466 3.970109 1.072261 2.142233 13 C 3.155861 2.509493 2.336444 2.431027 1.380773 14 H 4.214659 3.984350 2.727042 2.111293 1.075597 15 H 3.943537 2.583875 2.324746 3.396837 2.140794 16 H 2.749580 2.420194 2.944342 2.710981 2.142570 11 12 13 14 15 11 H 0.000000 12 H 1.829971 0.000000 13 C 3.398999 2.711515 0.000000 14 H 2.444109 3.073853 2.113472 0.000000 15 H 4.276737 3.776324 1.071739 2.443013 0.000000 16 H 3.776597 2.551256 1.071354 3.074155 1.830991 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 -0.410547 -1.505799 -0.312277 2 6 0 0.725396 -1.061605 0.330664 3 1 0 -1.090271 -2.184842 0.162376 4 1 0 -0.610880 -1.243545 -1.332154 5 6 0 1.622894 -0.175893 -0.233106 6 1 0 0.891846 -1.378642 1.344805 7 1 0 2.492555 0.146342 0.305292 8 1 0 1.531768 0.139933 -1.252669 9 6 0 -1.603101 0.169952 0.308313 10 6 0 -0.741639 1.031844 -0.336193 11 1 0 -2.478919 -0.210204 -0.179341 12 1 0 -1.466209 -0.088245 1.339981 13 6 0 0.405308 1.538104 0.242381 14 1 0 -0.943903 1.278147 -1.363488 15 1 0 1.049639 2.203499 -0.296797 16 1 0 0.634510 1.357936 1.273305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5052563 4.1258937 2.5198980 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 232.6832210216 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) = -231.586193034 A.U. after 14 cycles Convg = 0.3896D-08 -V/T = 2.0012 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 -0.000716672 -0.012725889 0.029251265 2 6 0.013541468 0.005594216 -0.057043065 3 1 0.001496111 0.001644299 -0.010600845 4 1 0.001429093 0.000180336 -0.015807965 5 6 -0.018811601 -0.006949505 0.025672820 6 1 0.000015768 -0.000196695 0.000576047 7 1 0.001454344 0.001547641 -0.005445078 8 1 0.003868223 0.000515603 -0.016912839 9 6 0.015981355 0.010347367 -0.029141811 10 6 -0.005996018 -0.005312695 0.061881563 11 1 -0.001945238 -0.001191306 0.008665532 12 1 -0.003167342 0.000327295 0.012940571 13 6 -0.003877113 0.007625794 -0.027949218 14 1 -0.000050908 0.000159316 -0.000426696 15 1 -0.001145979 -0.001549410 0.008546747 16 1 -0.002075491 -0.000016365 0.015792972 ------------------------------------------------------------------- Cartesian Forces: Max 0.061881563 RMS 0.016330688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008975107 RMS 0.002287407 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 --- -0.02640 0.00282 0.00592 0.00678 0.00768 Eigenvalues --- 0.00809 0.00947 0.01018 0.01161 0.01214 Eigenvalues --- 0.01268 0.01280 0.01304 0.01335 0.01361 Eigenvalues --- 0.01585 0.01599 0.01933 0.02101 0.02552 Eigenvalues --- 0.03167 0.03442 0.03605 0.04549 0.05801 Eigenvalues --- 0.06342 0.06418 0.07610 0.18830 0.22984 Eigenvalues --- 0.23864 0.26441 0.26709 0.28565 0.28807 Eigenvalues --- 0.29320 0.31583 0.31932 0.32402 0.33684 Eigenvalues --- 0.39034 0.39103 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R6 R22 1 0.29958 -0.29076 -0.19856 0.18229 -0.17352 R15 R7 D1 D105 D2 1 0.16447 0.14184 0.13991 0.13456 0.13400 RFO step: Lambda0=5.977020678D-05 Lambda=-2.43376078D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.01301295 RMS(Int)= 0.00050816 Iteration 2 RMS(Cart)= 0.00028798 RMS(Int)= 0.00041922 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00041922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60553 -0.00452 0.00000 -0.00541 -0.00537 2.60015 R2 2.02511 -0.00089 0.00000 0.00015 0.00030 2.02542 R3 2.02568 -0.00074 0.00000 -0.00175 -0.00185 2.02383 R4 4.05981 -0.00090 0.00000 -0.02835 -0.02830 4.03151 R5 4.83631 0.00343 0.00000 0.06033 0.06027 4.89658 R6 4.61898 0.00205 0.00000 0.02274 0.02234 4.64131 R7 4.57214 -0.00036 0.00000 0.00148 0.00134 4.57347 R8 2.61017 -0.00664 0.00000 -0.00440 -0.00397 2.60620 R9 2.03240 0.00011 0.00000 -0.00031 -0.00031 2.03209 R10 4.97796 0.00075 0.00000 0.02551 0.02549 5.00345 R11 4.99239 0.00898 0.00000 0.11791 0.11792 5.11031 R12 4.91666 0.00288 0.00000 0.05239 0.05291 4.96956 R13 4.95264 0.00200 0.00000 0.04165 0.04134 4.99398 R14 4.91002 0.00449 0.00000 0.08466 0.08494 4.99496 R15 4.56256 0.00336 0.00000 0.04169 0.04134 4.60390 R16 4.50120 -0.00005 0.00000 0.01046 0.01013 4.51133 R17 4.70023 0.00567 0.00000 0.09424 0.09471 4.79493 R18 2.02652 -0.00065 0.00000 0.00082 0.00092 2.02744 R19 2.02435 -0.00124 0.00000 -0.00218 -0.00184 2.02252 R20 5.02122 -0.00008 0.00000 0.01783 0.01749 5.03871 R21 4.07340 -0.00031 0.00000 -0.04537 -0.04540 4.02800 R22 4.62662 0.00278 0.00000 0.01803 0.01783 4.64446 R23 4.47143 0.00097 0.00000 0.01300 0.01270 4.48414 R24 4.74226 0.00126 0.00000 -0.00912 -0.00930 4.73295 R25 4.92918 0.00326 0.00000 0.06746 0.06798 4.99717 R26 4.41524 0.00167 0.00000 0.02235 0.02205 4.43729 R27 2.60506 -0.00487 0.00000 -0.00558 -0.00508 2.59998 R28 2.02596 -0.00057 0.00000 0.00046 0.00059 2.02655 R29 2.02628 -0.00056 0.00000 -0.00147 -0.00143 2.02485 R30 2.60928 -0.00676 0.00000 -0.00466 -0.00455 2.60473 R31 2.03258 0.00012 0.00000 -0.00024 -0.00024 2.03235 R32 2.02529 -0.00103 0.00000 0.00042 0.00056 2.02586 R33 2.02457 -0.00119 0.00000 -0.00209 -0.00194 2.02262 A1 2.11784 -0.00060 0.00000 -0.00140 -0.00279 2.11505 A2 2.11626 0.00130 0.00000 -0.00281 -0.00423 2.11203 A3 2.09561 0.00156 0.00000 0.02200 0.02211 2.11772 A4 2.04642 -0.00110 0.00000 -0.00223 -0.00334 2.04308 A5 2.15361 0.00086 0.00000 0.02761 0.02744 2.18105 A6 1.34389 0.00238 0.00000 0.03321 0.03335 1.37725 A7 1.36130 0.00206 0.00000 0.03693 0.03698 1.39828 A8 1.33246 0.00046 0.00000 0.02147 0.02159 1.35406 A9 2.00959 0.00044 0.00000 0.01941 0.01931 2.02890 A10 0.88338 -0.00187 0.00000 -0.01028 -0.01043 0.87295 A11 0.88794 -0.00109 0.00000 -0.00890 -0.00919 0.87875 A12 0.77142 -0.00072 0.00000 -0.00319 -0.00334 0.76808 A13 2.15506 -0.00198 0.00000 -0.01211 -0.01357 2.14150 A14 2.06263 0.00071 0.00000 0.00383 0.00370 2.06633 A15 1.77546 -0.00333 0.00000 -0.02553 -0.02571 1.74975 A16 2.02680 -0.00370 0.00000 -0.03817 -0.03828 1.98852 A17 2.06387 0.00104 0.00000 0.00494 0.00479 2.06867 A18 1.84534 -0.00393 0.00000 -0.04190 -0.04213 1.80320 A19 2.05531 -0.00382 0.00000 -0.04958 -0.04976 2.00555 A20 1.85732 0.00081 0.00000 0.00977 0.00979 1.86711 A21 2.16223 -0.00052 0.00000 -0.00300 -0.00300 2.15923 A22 1.44531 0.00106 0.00000 0.01340 0.01346 1.45877 A23 1.92098 0.00048 0.00000 0.00390 0.00388 1.92486 A24 1.50858 0.00099 0.00000 0.00885 0.00893 1.51751 A25 0.96186 -0.00314 0.00000 -0.01242 -0.01263 0.94923 A26 1.08919 -0.00307 0.00000 -0.02009 -0.02015 1.06904 A27 0.84158 -0.00178 0.00000 -0.01739 -0.01748 0.82410 A28 0.84229 -0.00237 0.00000 -0.02035 -0.02031 0.82198 A29 1.09178 -0.00291 0.00000 -0.01844 -0.01860 1.07318 A30 1.02560 -0.00281 0.00000 -0.02448 -0.02448 1.00112 A31 2.11146 -0.00137 0.00000 -0.00555 -0.00696 2.10450 A32 2.12029 0.00219 0.00000 -0.00083 -0.00304 2.11725 A33 2.07336 0.00230 0.00000 0.03663 0.03667 2.11003 A34 2.04680 -0.00134 0.00000 -0.00307 -0.00430 2.04250 A35 2.22001 -0.00050 0.00000 0.01428 0.01404 2.23405 A36 1.48159 0.00116 0.00000 0.01261 0.01281 1.49440 A37 1.39422 0.00090 0.00000 0.02178 0.02184 1.41606 A38 1.23322 0.00116 0.00000 0.03768 0.03775 1.27097 A39 1.95982 0.00073 0.00000 0.03355 0.03344 1.99326 A40 0.86175 -0.00209 0.00000 -0.00553 -0.00583 0.85593 A41 0.87414 -0.00127 0.00000 -0.00519 -0.00550 0.86864 A42 0.77955 -0.00110 0.00000 -0.00371 -0.00395 0.77560 A43 0.87210 -0.00163 0.00000 -0.00773 -0.00796 0.86414 A44 0.87654 -0.00085 0.00000 -0.00614 -0.00647 0.87007 A45 2.16541 0.00051 0.00000 0.02143 0.02117 2.18659 A46 0.78289 -0.00092 0.00000 -0.00575 -0.00595 0.77694 A47 2.03621 0.00251 0.00000 0.03507 0.03518 2.07139 A48 1.36963 0.00176 0.00000 0.02469 0.02475 1.39438 A49 1.36555 0.00032 0.00000 0.01871 0.01874 1.38429 A50 1.38636 0.00143 0.00000 0.02722 0.02731 1.41366 A51 2.05620 0.00018 0.00000 0.01400 0.01387 2.07007 A52 2.11711 -0.00064 0.00000 -0.00187 -0.00336 2.11375 A53 2.11835 0.00159 0.00000 -0.00161 -0.00316 2.11519 A54 2.04491 -0.00138 0.00000 -0.00318 -0.00411 2.04080 A55 0.96894 -0.00315 0.00000 -0.01346 -0.01365 0.95529 A56 1.10569 -0.00312 0.00000 -0.02234 -0.02238 1.08331 A57 1.82572 -0.00331 0.00000 -0.03500 -0.03511 1.79061 A58 1.83414 0.00079 0.00000 0.01092 0.01088 1.84502 A59 0.85921 -0.00217 0.00000 -0.02256 -0.02243 0.83678 A60 0.84163 -0.00214 0.00000 -0.01836 -0.01847 0.82316 A61 2.12582 -0.00038 0.00000 0.00001 0.00003 2.12585 A62 1.10732 -0.00312 0.00000 -0.02110 -0.02122 1.08610 A63 1.04798 -0.00301 0.00000 -0.02813 -0.02809 1.01990 A64 2.04827 -0.00344 0.00000 -0.04466 -0.04475 2.00352 A65 1.40699 0.00133 0.00000 0.01788 0.01788 1.42487 A66 1.82738 -0.00410 0.00000 -0.03763 -0.03787 1.78951 A67 1.88439 0.00065 0.00000 0.00850 0.00847 1.89286 A68 2.08878 -0.00450 0.00000 -0.05122 -0.05139 2.03740 A69 1.47728 0.00100 0.00000 0.01085 0.01102 1.48831 A70 2.15606 -0.00186 0.00000 -0.01188 -0.01349 2.14257 A71 2.06257 0.00074 0.00000 0.00358 0.00343 2.06600 A72 2.06286 0.00087 0.00000 0.00478 0.00470 2.06757 A73 0.85984 -0.00215 0.00000 -0.00574 -0.00598 0.85386 A74 0.88805 -0.00149 0.00000 -0.00863 -0.00893 0.87912 A75 2.16443 0.00016 0.00000 0.02609 0.02595 2.19038 A76 0.77153 -0.00097 0.00000 -0.00161 -0.00181 0.76972 A77 2.09215 0.00169 0.00000 0.02884 0.02891 2.12106 A78 1.42720 0.00188 0.00000 0.02517 0.02543 1.45263 A79 1.27100 0.00074 0.00000 0.03138 0.03146 1.30246 A80 1.32818 0.00173 0.00000 0.03629 0.03641 1.36460 A81 1.99540 0.00029 0.00000 0.02845 0.02830 2.02370 A82 2.11323 -0.00113 0.00000 -0.00477 -0.00642 2.10681 A83 2.11678 0.00177 0.00000 -0.00235 -0.00405 2.11273 A84 2.04867 -0.00115 0.00000 -0.00211 -0.00352 2.04515 D1 -3.12858 0.00047 0.00000 0.00532 0.00495 -3.12362 D2 -0.04918 -0.00392 0.00000 -0.05881 -0.05886 -0.10803 D3 -2.15365 -0.00244 0.00000 -0.04686 -0.04680 -2.20045 D4 -1.80523 -0.00326 0.00000 -0.04815 -0.04815 -1.85338 D5 0.09356 0.00658 0.00000 0.10263 0.10220 0.19576 D6 -3.11022 0.00219 0.00000 0.03849 0.03839 -3.07184 D7 1.06848 0.00368 0.00000 0.05045 0.05045 1.11893 D8 1.41690 0.00285 0.00000 0.04916 0.04910 1.46600 D9 -1.50950 0.00423 0.00000 0.06233 0.06216 -1.44734 D10 1.56990 -0.00016 0.00000 -0.00181 -0.00165 1.56825 D11 -0.53458 0.00133 0.00000 0.01015 0.01041 -0.52417 D12 -0.18616 0.00050 0.00000 0.00886 0.00906 -0.17710 D13 2.54897 0.00077 0.00000 0.00835 0.00847 2.55744 D14 2.99877 0.00117 0.00000 0.01239 0.01247 3.01124 D15 2.13907 0.00093 0.00000 0.01679 0.01692 2.15599 D16 -1.95959 0.00064 0.00000 0.00989 0.00987 -1.94972 D17 3.02281 0.00027 0.00000 0.00176 0.00200 3.02481 D18 -2.81058 0.00067 0.00000 0.00579 0.00600 -2.80458 D19 2.61291 0.00042 0.00000 0.01019 0.01045 2.62336 D20 -1.48576 0.00013 0.00000 0.00329 0.00340 -1.48235 D21 2.00812 -0.00008 0.00000 -0.00258 -0.00241 2.00571 D22 2.45792 0.00032 0.00000 0.00145 0.00158 2.45951 D23 1.59822 0.00007 0.00000 0.00586 0.00603 1.60426 D24 -2.50044 -0.00022 0.00000 -0.00105 -0.00101 -2.50145 D25 3.13725 -0.00112 0.00000 -0.00713 -0.00685 3.13040 D26 -0.11057 -0.00724 0.00000 -0.11508 -0.11467 -0.22524 D27 1.35346 -0.00342 0.00000 -0.04724 -0.04681 1.30664 D28 0.05790 0.00329 0.00000 0.05708 0.05707 0.11497 D29 3.09326 -0.00283 0.00000 -0.05087 -0.05074 3.04252 D30 -1.72590 0.00099 0.00000 0.01697 0.01711 -1.70879 D31 2.13468 0.00195 0.00000 0.04050 0.04058 2.17526 D32 -1.11314 -0.00417 0.00000 -0.06745 -0.06724 -1.18038 D33 0.35088 -0.00036 0.00000 0.00039 0.00062 0.35150 D34 1.75128 0.00295 0.00000 0.04715 0.04685 1.79814 D35 -1.49654 -0.00317 0.00000 -0.06080 -0.06097 -1.55750 D36 -0.03252 0.00064 0.00000 0.00705 0.00689 -0.02562 D37 2.61485 0.00041 0.00000 0.01162 0.01167 2.62653 D38 1.57378 0.00051 0.00000 0.01297 0.01301 1.58679 D39 2.12656 0.00110 0.00000 0.01935 0.01949 2.14605 D40 -1.45948 -0.00016 0.00000 -0.00107 -0.00105 -1.46052 D41 -2.50055 -0.00006 0.00000 0.00028 0.00029 -2.50026 D42 -1.94777 0.00053 0.00000 0.00665 0.00677 -1.94099 D43 3.02026 0.00021 0.00000 0.00217 0.00238 3.02263 D44 1.97918 0.00031 0.00000 0.00352 0.00371 1.98290 D45 2.53196 0.00090 0.00000 0.00990 0.01020 2.54216 D46 -2.80114 0.00044 0.00000 0.00271 0.00293 -2.79821 D47 2.44098 0.00054 0.00000 0.00406 0.00426 2.44524 D48 2.99376 0.00113 0.00000 0.01043 0.01075 3.00450 D49 -2.40066 -0.00074 0.00000 -0.00792 -0.00785 -2.40851 D50 2.42572 0.00054 0.00000 0.00341 0.00341 2.42913 D51 -3.06389 -0.00030 0.00000 -0.00479 -0.00484 -3.06873 D52 -1.76098 -0.00079 0.00000 -0.00520 -0.00511 -1.76609 D53 3.06539 0.00048 0.00000 0.00613 0.00615 3.07154 D54 -2.42421 -0.00035 0.00000 -0.00207 -0.00210 -2.42631 D55 3.08661 0.00034 0.00000 0.00333 0.00335 3.08996 D56 1.62980 0.00161 0.00000 0.01466 0.01460 1.64440 D57 2.42338 0.00078 0.00000 0.00646 0.00635 2.42974 D58 0.92461 -0.00017 0.00000 -0.01605 -0.01564 0.90897 D59 -2.64100 -0.00094 0.00000 -0.01086 -0.01108 -2.65208 D60 -1.61592 -0.00061 0.00000 -0.00620 -0.00639 -1.62231 D61 -2.01264 -0.00130 0.00000 -0.01924 -0.01938 -2.03202 D62 1.44121 -0.00002 0.00000 -0.00204 -0.00213 1.43908 D63 2.46629 0.00032 0.00000 0.00262 0.00256 2.46885 D64 2.06958 -0.00038 0.00000 -0.01042 -0.01043 2.05914 D65 3.12436 -0.00023 0.00000 0.00404 0.00395 3.12831 D66 -2.13374 0.00011 0.00000 0.00870 0.00864 -2.12510 D67 -2.53046 -0.00059 0.00000 -0.00434 -0.00435 -2.53481 D68 2.66527 -0.00069 0.00000 0.00163 0.00148 2.66676 D69 -2.59283 -0.00035 0.00000 0.00628 0.00618 -2.58666 D70 -2.98955 -0.00104 0.00000 -0.00675 -0.00682 -2.99636 D71 2.02874 0.00107 0.00000 0.01971 0.01953 2.04826 D72 -2.51181 -0.00082 0.00000 -0.00880 -0.00894 -2.52075 D73 -2.98282 -0.00103 0.00000 -0.00811 -0.00831 -2.99113 D74 -1.97991 -0.00178 0.00000 -0.02686 -0.02697 -2.00688 D75 2.09112 -0.00058 0.00000 -0.01338 -0.01340 2.07772 D76 3.12528 -0.00017 0.00000 0.00468 0.00454 3.12981 D77 2.65426 -0.00038 0.00000 0.00537 0.00517 2.65943 D78 -2.62601 -0.00114 0.00000 -0.01338 -0.01349 -2.63951 D79 1.44502 0.00007 0.00000 0.00010 0.00007 1.44509 D80 -2.11543 -0.00008 0.00000 0.00469 0.00453 -2.11089 D81 -2.58644 -0.00030 0.00000 0.00539 0.00516 -2.58128 D82 -1.58353 -0.00105 0.00000 -0.01336 -0.01350 -1.59703 D83 2.48750 0.00015 0.00000 0.00012 0.00007 2.48757 D84 1.92515 0.00113 0.00000 0.02403 0.02405 1.94920 D85 1.05650 -0.00062 0.00000 -0.03252 -0.03197 1.02453 D86 -0.53438 0.00121 0.00000 0.00862 0.00869 -0.52569 D87 -0.19247 0.00045 0.00000 0.00931 0.00925 -0.18322 D88 -1.51515 0.00391 0.00000 0.05882 0.05855 -1.45660 D89 1.56272 -0.00066 0.00000 -0.00725 -0.00717 1.55554 D90 -2.14887 -0.00230 0.00000 -0.04421 -0.04425 -2.19312 D91 -1.80697 -0.00306 0.00000 -0.04353 -0.04369 -1.85065 D92 -3.12964 0.00040 0.00000 0.00598 0.00561 -3.12403 D93 -0.05178 -0.00417 0.00000 -0.06009 -0.06011 -0.11188 D94 1.07552 0.00404 0.00000 0.05389 0.05381 1.12933 D95 1.41743 0.00328 0.00000 0.05458 0.05437 1.47180 D96 0.09475 0.00674 0.00000 0.10409 0.10367 0.19843 D97 -3.11057 0.00217 0.00000 0.03801 0.03795 -3.07262 D98 0.36666 -0.00058 0.00000 -0.00069 -0.00073 0.36593 D99 2.09157 0.00238 0.00000 0.05020 0.05013 2.14170 D100 -1.15458 -0.00348 0.00000 -0.05665 -0.05657 -1.21115 D101 -0.02532 0.00054 0.00000 0.00797 0.00754 -0.01778 D102 1.69958 0.00350 0.00000 0.05886 0.05841 1.75799 D103 -1.54656 -0.00236 0.00000 -0.04798 -0.04829 -1.59485 D104 1.41265 -0.00422 0.00000 -0.05780 -0.05747 1.35518 D105 3.13755 -0.00126 0.00000 -0.00691 -0.00660 3.13095 D106 -0.10859 -0.00712 0.00000 -0.11376 -0.11330 -0.22189 D107 -1.66520 0.00035 0.00000 0.00832 0.00835 -1.65685 D108 0.05970 0.00331 0.00000 0.05921 0.05922 0.11892 D109 3.09674 -0.00256 0.00000 -0.04763 -0.04748 3.04926 Item Value Threshold Converged? Maximum Force 0.008975 0.000450 NO RMS Force 0.002287 0.000300 NO Maximum Displacement 0.076902 0.001800 NO RMS Displacement 0.013102 0.001200 NO Predicted change in Energy=-1.276337D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757778 0.198575 -2.418299 2 6 0 1.918097 -0.539041 -2.365388 3 1 0 -0.170764 -0.248035 -2.713448 4 1 0 0.777302 1.265246 -2.324543 5 6 0 3.125218 -0.001613 -1.970348 6 1 0 1.857413 -1.600077 -2.529296 7 1 0 4.007458 -0.610905 -1.931842 8 1 0 3.260556 1.056341 -1.881488 9 6 0 0.308052 0.023738 -0.340196 10 6 0 1.482555 0.637008 0.030490 11 1 0 -0.607482 0.577527 -0.412113 12 1 0 0.236362 -1.043246 -0.407510 13 6 0 2.681871 -0.037168 0.114258 14 1 0 1.486460 1.706246 0.146064 15 1 0 3.579662 0.475745 0.397371 16 1 0 2.716907 -1.106634 0.089476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375942 0.000000 3 H 1.071804 2.137562 0.000000 4 H 1.070962 2.135072 1.827593 0.000000 5 C 2.417749 1.379140 3.387687 2.691301 0.000000 6 H 2.111081 1.075335 2.444469 3.068980 2.115382 7 H 3.384127 2.135077 4.266160 3.756071 1.072877 8 H 2.699598 2.140467 3.763975 2.531104 1.070271 9 C 2.133385 2.647710 2.436278 2.387293 3.254914 10 C 2.591157 2.704260 3.323547 2.537370 2.666371 11 H 2.456078 3.382389 2.483630 2.459262 4.086141 12 H 2.420178 2.629780 2.472946 3.049060 3.445715 13 C 3.189287 2.642701 4.022177 3.357293 2.131526 14 H 3.062680 3.396324 3.839586 2.607928 3.175140 15 H 3.995980 3.379856 4.926129 3.985643 2.457740 16 H 3.439577 2.643221 4.114878 3.900689 2.372902 6 7 8 9 10 6 H 0.000000 7 H 2.440924 0.000000 8 H 3.073276 1.827596 0.000000 9 C 3.135196 4.076973 3.486994 0.000000 10 C 3.420172 3.432662 2.644388 1.375851 0.000000 11 H 3.911537 5.001961 4.165338 1.072407 2.137215 12 H 2.727607 4.090436 3.965681 1.071506 2.137310 13 C 3.179747 2.504571 2.348114 2.417696 1.378365 14 H 4.269301 4.005286 2.771419 2.110907 1.075473 15 H 3.980021 2.605581 2.373209 3.384044 2.135056 16 H 2.800033 2.448876 2.976359 2.695356 2.137146 11 12 13 14 15 11 H 0.000000 12 H 1.827292 0.000000 13 C 3.387441 2.695357 0.000000 14 H 2.443392 3.070651 2.114122 0.000000 15 H 4.265888 3.759365 1.072037 2.441062 0.000000 16 H 3.760259 2.530636 1.070326 3.070748 1.828406 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 0.064127 -1.557065 -0.308057 2 6 0 1.037715 -0.814997 0.320177 3 1 0 -0.352194 -2.430375 0.153213 4 1 0 -0.188355 -1.380518 -1.333749 5 6 0 1.580084 0.324972 -0.235102 6 1 0 1.303241 -1.070523 1.330400 7 1 0 2.330854 0.883653 0.289575 8 1 0 1.418670 0.573713 -1.263475 9 6 0 -1.563685 -0.322174 0.305624 10 6 0 -1.044787 0.784750 -0.325590 11 1 0 -2.307139 -0.932643 -0.168359 12 1 0 -1.366874 -0.513561 1.341367 13 6 0 -0.074180 1.581174 0.243197 14 1 0 -1.323331 0.967440 -1.348175 15 1 0 0.314048 2.431010 -0.282465 16 1 0 0.175437 1.491844 1.280169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5375517 4.0882011 2.5094872 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 232.5698230482 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) = -231.598895288 A.U. after 14 cycles Convg = 0.7638D-08 -V/T = 2.0012 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 -0.003181785 -0.010068690 0.023494427 2 6 0.009543049 0.004144049 -0.043292896 3 1 0.000930560 0.001589125 -0.008362705 4 1 0.000868929 0.000623088 -0.012921230 5 6 -0.011879768 -0.005779453 0.022404540 6 1 0.000146286 -0.000152112 0.000389449 7 1 0.001490780 0.001797283 -0.004159140 8 1 0.003417881 0.000834210 -0.013719927 9 6 0.010207371 0.008708103 -0.023924597 10 6 -0.005799037 -0.003864987 0.046596051 11 1 -0.001720932 -0.001269692 0.006778277 12 1 -0.002833645 -0.000011044 0.010444689 13 6 0.000679360 0.005757500 -0.023344946 14 1 0.000000469 0.000084210 -0.000119264 15 1 -0.000486439 -0.001780943 0.006825969 16 1 -0.001383078 -0.000610647 0.012911303 ------------------------------------------------------------------- Cartesian Forces: Max 0.046596051 RMS 0.012686037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006538739 RMS 0.001628165 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 --- -0.02638 0.00283 0.00594 0.00722 0.00774 Eigenvalues --- 0.00808 0.00952 0.01017 0.01164 0.01213 Eigenvalues --- 0.01265 0.01281 0.01305 0.01338 0.01360 Eigenvalues --- 0.01580 0.01597 0.01928 0.02099 0.02520 Eigenvalues --- 0.03157 0.03434 0.03595 0.04554 0.05772 Eigenvalues --- 0.06301 0.06372 0.07542 0.18777 0.22963 Eigenvalues --- 0.23831 0.26426 0.26690 0.28509 0.28751 Eigenvalues --- 0.29278 0.31553 0.31886 0.32361 0.33664 Eigenvalues --- 0.39034 0.39101 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R6 R22 1 0.30070 -0.29306 -0.19924 0.18361 -0.17396 R15 R7 D1 R16 D105 1 0.16582 0.14199 0.13872 0.13419 0.13308 RFO step: Lambda0=2.994590455D-06 Lambda=-1.78189267D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.629 Iteration 1 RMS(Cart)= 0.01269429 RMS(Int)= 0.00057128 Iteration 2 RMS(Cart)= 0.00031280 RMS(Int)= 0.00046396 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00046396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60015 -0.00166 0.00000 0.00238 0.00246 2.60261 R2 2.02542 -0.00035 0.00000 0.00120 0.00145 2.02687 R3 2.02383 -0.00021 0.00000 0.00014 0.00020 2.02402 R4 4.03151 -0.00115 0.00000 -0.04425 -0.04435 3.98716 R5 4.89658 0.00289 0.00000 0.05265 0.05245 4.94902 R6 4.64131 0.00127 0.00000 0.01392 0.01344 4.65475 R7 4.57347 -0.00021 0.00000 -0.00383 -0.00389 4.56959 R8 2.60620 -0.00268 0.00000 0.00093 0.00125 2.60744 R9 2.03209 0.00008 0.00000 -0.00017 -0.00017 2.03192 R10 5.00345 0.00102 0.00000 0.01926 0.01906 5.02250 R11 5.11031 0.00654 0.00000 0.10936 0.10941 5.21972 R12 4.96956 0.00260 0.00000 0.05647 0.05707 5.02664 R13 4.99398 0.00199 0.00000 0.03775 0.03740 5.03138 R14 4.99496 0.00397 0.00000 0.08657 0.08696 5.08192 R15 4.60390 0.00229 0.00000 0.03233 0.03191 4.63580 R16 4.51133 0.00015 0.00000 0.00705 0.00675 4.51808 R17 4.79493 0.00475 0.00000 0.09991 0.10040 4.89534 R18 2.02744 -0.00020 0.00000 0.00131 0.00148 2.02892 R19 2.02252 -0.00054 0.00000 0.00009 0.00045 2.02296 R20 5.03871 0.00063 0.00000 0.01727 0.01685 5.05556 R21 4.02800 -0.00096 0.00000 -0.04696 -0.04710 3.98090 R22 4.64446 0.00170 0.00000 0.01558 0.01531 4.65976 R23 4.48414 0.00074 0.00000 0.01524 0.01503 4.49917 R24 4.73295 0.00044 0.00000 -0.01087 -0.01113 4.72182 R25 4.99717 0.00315 0.00000 0.07329 0.07397 5.07114 R26 4.43729 0.00122 0.00000 0.02541 0.02524 4.46253 R27 2.59998 -0.00200 0.00000 0.00207 0.00262 2.60260 R28 2.02655 -0.00020 0.00000 0.00113 0.00136 2.02792 R29 2.02485 -0.00016 0.00000 0.00012 0.00027 2.02512 R30 2.60473 -0.00260 0.00000 0.00122 0.00126 2.60599 R31 2.03235 0.00007 0.00000 -0.00017 -0.00017 2.03218 R32 2.02586 -0.00036 0.00000 0.00143 0.00162 2.02748 R33 2.02262 -0.00047 0.00000 0.00016 0.00034 2.02296 A1 2.11505 -0.00035 0.00000 -0.00349 -0.00516 2.10989 A2 2.11203 0.00031 0.00000 -0.00715 -0.00890 2.10313 A3 2.11772 0.00121 0.00000 0.02446 0.02451 2.14223 A4 2.04308 -0.00068 0.00000 -0.00542 -0.00699 2.03609 A5 2.18105 0.00104 0.00000 0.03289 0.03275 2.21380 A6 1.37725 0.00178 0.00000 0.03630 0.03651 1.41376 A7 1.39828 0.00175 0.00000 0.03907 0.03921 1.43749 A8 1.35406 0.00070 0.00000 0.02611 0.02636 1.38041 A9 2.02890 0.00066 0.00000 0.02587 0.02585 2.05475 A10 0.87295 -0.00099 0.00000 -0.00728 -0.00751 0.86544 A11 0.87875 -0.00065 0.00000 -0.00707 -0.00743 0.87132 A12 0.76808 -0.00037 0.00000 -0.00210 -0.00232 0.76577 A13 2.14150 -0.00119 0.00000 -0.01141 -0.01288 2.12862 A14 2.06633 0.00032 0.00000 0.00182 0.00169 2.06802 A15 1.74975 -0.00198 0.00000 -0.02464 -0.02483 1.72492 A16 1.98852 -0.00241 0.00000 -0.03778 -0.03793 1.95059 A17 2.06867 0.00051 0.00000 0.00280 0.00267 2.07134 A18 1.80320 -0.00258 0.00000 -0.03758 -0.03781 1.76539 A19 2.00555 -0.00270 0.00000 -0.04581 -0.04603 1.95952 A20 1.86711 0.00058 0.00000 0.00963 0.00964 1.87675 A21 2.15923 -0.00028 0.00000 -0.00287 -0.00291 2.15632 A22 1.45877 0.00075 0.00000 0.01291 0.01298 1.47176 A23 1.92486 0.00028 0.00000 0.00333 0.00330 1.92816 A24 1.51751 0.00062 0.00000 0.00800 0.00810 1.52561 A25 0.94923 -0.00154 0.00000 -0.00846 -0.00871 0.94051 A26 1.06904 -0.00164 0.00000 -0.01593 -0.01607 1.05297 A27 0.82410 -0.00113 0.00000 -0.01597 -0.01612 0.80798 A28 0.82198 -0.00139 0.00000 -0.01844 -0.01848 0.80350 A29 1.07318 -0.00157 0.00000 -0.01527 -0.01550 1.05768 A30 1.00112 -0.00162 0.00000 -0.02113 -0.02121 0.97992 A31 2.10450 -0.00076 0.00000 -0.00521 -0.00656 2.09793 A32 2.11725 0.00070 0.00000 -0.00713 -0.00938 2.10787 A33 2.11003 0.00182 0.00000 0.03491 0.03496 2.14498 A34 2.04250 -0.00081 0.00000 -0.00686 -0.00819 2.03432 A35 2.23405 0.00010 0.00000 0.01507 0.01482 2.24887 A36 1.49440 0.00072 0.00000 0.01172 0.01192 1.50632 A37 1.41606 0.00085 0.00000 0.02209 0.02215 1.43821 A38 1.27097 0.00129 0.00000 0.04038 0.04057 1.31153 A39 1.99326 0.00100 0.00000 0.03587 0.03588 2.02915 A40 0.85593 -0.00097 0.00000 -0.00393 -0.00422 0.85171 A41 0.86864 -0.00064 0.00000 -0.00477 -0.00511 0.86354 A42 0.77560 -0.00057 0.00000 -0.00412 -0.00437 0.77123 A43 0.86414 -0.00080 0.00000 -0.00489 -0.00517 0.85897 A44 0.87007 -0.00045 0.00000 -0.00420 -0.00458 0.86549 A45 2.18659 0.00077 0.00000 0.02694 0.02673 2.21332 A46 0.77694 -0.00051 0.00000 -0.00476 -0.00503 0.77191 A47 2.07139 0.00196 0.00000 0.03741 0.03746 2.10885 A48 1.39438 0.00130 0.00000 0.02794 0.02806 1.42244 A49 1.38429 0.00056 0.00000 0.02238 0.02256 1.40685 A50 1.41366 0.00124 0.00000 0.02959 0.02976 1.44342 A51 2.07007 0.00042 0.00000 0.01936 0.01933 2.08940 A52 2.11375 -0.00039 0.00000 -0.00366 -0.00546 2.10829 A53 2.11519 0.00045 0.00000 -0.00695 -0.00881 2.10638 A54 2.04080 -0.00081 0.00000 -0.00564 -0.00695 2.03385 A55 0.95529 -0.00156 0.00000 -0.00966 -0.00990 0.94539 A56 1.08331 -0.00172 0.00000 -0.01877 -0.01891 1.06441 A57 1.79061 -0.00213 0.00000 -0.03155 -0.03167 1.75895 A58 1.84502 0.00057 0.00000 0.01155 0.01148 1.85650 A59 0.83678 -0.00133 0.00000 -0.02021 -0.02020 0.81658 A60 0.82316 -0.00131 0.00000 -0.01748 -0.01764 0.80552 A61 2.12585 -0.00014 0.00000 0.00118 0.00113 2.12698 A62 1.08610 -0.00170 0.00000 -0.01786 -0.01806 1.06804 A63 1.01990 -0.00178 0.00000 -0.02512 -0.02516 0.99474 A64 2.00352 -0.00240 0.00000 -0.04174 -0.04188 1.96164 A65 1.42487 0.00094 0.00000 0.01791 0.01792 1.44279 A66 1.78951 -0.00260 0.00000 -0.03673 -0.03695 1.75256 A67 1.89286 0.00047 0.00000 0.00871 0.00864 1.90150 A68 2.03740 -0.00308 0.00000 -0.05130 -0.05149 1.98590 A69 1.48831 0.00071 0.00000 0.01125 0.01143 1.49974 A70 2.14257 -0.00113 0.00000 -0.01161 -0.01323 2.12933 A71 2.06600 0.00032 0.00000 0.00150 0.00137 2.06736 A72 2.06757 0.00043 0.00000 0.00294 0.00287 2.07044 A73 0.85386 -0.00103 0.00000 -0.00400 -0.00424 0.84962 A74 0.87912 -0.00084 0.00000 -0.00832 -0.00866 0.87046 A75 2.19038 0.00063 0.00000 0.02677 0.02663 2.21700 A76 0.76972 -0.00048 0.00000 -0.00209 -0.00231 0.76740 A77 2.12106 0.00136 0.00000 0.02822 0.02829 2.14935 A78 1.45263 0.00132 0.00000 0.02404 0.02430 1.47693 A79 1.30246 0.00097 0.00000 0.03350 0.03365 1.33611 A80 1.36460 0.00155 0.00000 0.03656 0.03670 1.40130 A81 2.02370 0.00068 0.00000 0.03002 0.02992 2.05362 A82 2.10681 -0.00063 0.00000 -0.00515 -0.00675 2.10006 A83 2.11273 0.00051 0.00000 -0.00698 -0.00874 2.10399 A84 2.04515 -0.00071 0.00000 -0.00672 -0.00822 2.03693 D1 -3.12362 0.00023 0.00000 -0.00102 -0.00128 -3.12491 D2 -0.10803 -0.00307 0.00000 -0.06442 -0.06434 -0.17238 D3 -2.20045 -0.00215 0.00000 -0.05161 -0.05147 -2.25192 D4 -1.85338 -0.00251 0.00000 -0.05181 -0.05180 -1.90518 D5 0.19576 0.00514 0.00000 0.10817 0.10763 0.30339 D6 -3.07184 0.00183 0.00000 0.04478 0.04457 -3.02727 D7 1.11893 0.00276 0.00000 0.05758 0.05744 1.17637 D8 1.46600 0.00239 0.00000 0.05739 0.05711 1.52311 D9 -1.44734 0.00321 0.00000 0.06210 0.06201 -1.38533 D10 1.56825 -0.00009 0.00000 -0.00130 -0.00105 1.56720 D11 -0.52417 0.00083 0.00000 0.01151 0.01182 -0.51235 D12 -0.17710 0.00047 0.00000 0.01131 0.01149 -0.16561 D13 2.55744 0.00056 0.00000 0.00753 0.00763 2.56507 D14 3.01124 0.00077 0.00000 0.01075 0.01077 3.02200 D15 2.15599 0.00085 0.00000 0.01619 0.01636 2.17234 D16 -1.94972 0.00055 0.00000 0.00924 0.00920 -1.94052 D17 3.02481 0.00018 0.00000 0.00324 0.00351 3.02831 D18 -2.80458 0.00039 0.00000 0.00647 0.00664 -2.79794 D19 2.62336 0.00047 0.00000 0.01191 0.01223 2.63559 D20 -1.48235 0.00016 0.00000 0.00496 0.00508 -1.47728 D21 2.00571 -0.00006 0.00000 -0.00053 -0.00031 2.00540 D22 2.45951 0.00015 0.00000 0.00270 0.00283 2.46234 D23 1.60426 0.00022 0.00000 0.00814 0.00842 1.61268 D24 -2.50145 -0.00008 0.00000 0.00119 0.00126 -2.50019 D25 3.13040 -0.00067 0.00000 -0.00820 -0.00794 3.12246 D26 -0.22524 -0.00563 0.00000 -0.11622 -0.11560 -0.34084 D27 1.30664 -0.00248 0.00000 -0.04722 -0.04685 1.25979 D28 0.11497 0.00265 0.00000 0.05535 0.05531 0.17028 D29 3.04252 -0.00231 0.00000 -0.05267 -0.05235 2.99017 D30 -1.70879 0.00084 0.00000 0.01632 0.01640 -1.69239 D31 2.17526 0.00175 0.00000 0.04124 0.04127 2.21652 D32 -1.18038 -0.00322 0.00000 -0.06678 -0.06639 -1.24678 D33 0.35150 -0.00006 0.00000 0.00221 0.00236 0.35385 D34 1.79814 0.00225 0.00000 0.04557 0.04536 1.84350 D35 -1.55750 -0.00271 0.00000 -0.06245 -0.06230 -1.61980 D36 -0.02562 0.00044 0.00000 0.00655 0.00645 -0.01917 D37 2.62653 0.00044 0.00000 0.01259 0.01270 2.63923 D38 1.58679 0.00055 0.00000 0.01484 0.01500 1.60179 D39 2.14605 0.00097 0.00000 0.01855 0.01877 2.16483 D40 -1.46052 -0.00009 0.00000 0.00021 0.00022 -1.46030 D41 -2.50026 0.00003 0.00000 0.00246 0.00252 -2.49774 D42 -1.94099 0.00045 0.00000 0.00617 0.00629 -1.93470 D43 3.02263 0.00017 0.00000 0.00371 0.00390 3.02653 D44 1.98290 0.00029 0.00000 0.00596 0.00620 1.98909 D45 2.54216 0.00071 0.00000 0.00967 0.00997 2.55213 D46 -2.79821 0.00025 0.00000 0.00362 0.00378 -2.79443 D47 2.44524 0.00037 0.00000 0.00587 0.00608 2.45132 D48 3.00450 0.00079 0.00000 0.00958 0.00985 3.01435 D49 -2.40851 -0.00041 0.00000 -0.00630 -0.00624 -2.41474 D50 2.42913 0.00026 0.00000 0.00287 0.00284 2.43197 D51 -3.06873 -0.00023 0.00000 -0.00548 -0.00553 -3.07426 D52 -1.76609 -0.00034 0.00000 -0.00178 -0.00169 -1.76778 D53 3.07154 0.00034 0.00000 0.00739 0.00739 3.07894 D54 -2.42631 -0.00015 0.00000 -0.00097 -0.00098 -2.42729 D55 3.08996 0.00021 0.00000 0.00403 0.00403 3.09398 D56 1.64440 0.00088 0.00000 0.01320 0.01311 1.65751 D57 2.42974 0.00039 0.00000 0.00485 0.00473 2.43447 D58 0.90897 -0.00037 0.00000 -0.01683 -0.01642 0.89255 D59 -2.65208 -0.00070 0.00000 -0.01300 -0.01320 -2.66528 D60 -1.62231 -0.00049 0.00000 -0.00983 -0.01003 -1.63234 D61 -2.03202 -0.00111 0.00000 -0.02275 -0.02286 -2.05487 D62 1.43908 -0.00006 0.00000 -0.00236 -0.00246 1.43661 D63 2.46885 0.00016 0.00000 0.00080 0.00071 2.46956 D64 2.05914 -0.00046 0.00000 -0.01212 -0.01212 2.04702 D65 3.12831 0.00004 0.00000 0.00511 0.00501 3.13332 D66 -2.12510 0.00025 0.00000 0.00828 0.00817 -2.11693 D67 -2.53481 -0.00037 0.00000 -0.00464 -0.00465 -2.53946 D68 2.66676 -0.00021 0.00000 0.00284 0.00272 2.66948 D69 -2.58666 0.00000 0.00000 0.00601 0.00589 -2.58077 D70 -2.99636 -0.00062 0.00000 -0.00691 -0.00694 -3.00330 D71 2.04826 0.00084 0.00000 0.01655 0.01642 2.06468 D72 -2.52075 -0.00060 0.00000 -0.00945 -0.00957 -2.53031 D73 -2.99113 -0.00068 0.00000 -0.00887 -0.00901 -3.00015 D74 -2.00688 -0.00147 0.00000 -0.03038 -0.03046 -2.03734 D75 2.07772 -0.00060 0.00000 -0.01556 -0.01556 2.06215 D76 3.12981 0.00004 0.00000 0.00537 0.00521 3.13502 D77 2.65943 -0.00004 0.00000 0.00594 0.00576 2.66519 D78 -2.63951 -0.00083 0.00000 -0.01556 -0.01569 -2.65519 D79 1.44509 0.00004 0.00000 -0.00075 -0.00079 1.44430 D80 -2.11089 0.00002 0.00000 0.00387 0.00367 -2.10722 D81 -2.58128 -0.00007 0.00000 0.00445 0.00423 -2.57705 D82 -1.59703 -0.00085 0.00000 -0.01706 -0.01722 -1.61425 D83 2.48757 0.00002 0.00000 -0.00224 -0.00232 2.48524 D84 1.94920 0.00099 0.00000 0.02152 0.02155 1.97075 D85 1.02453 -0.00085 0.00000 -0.03158 -0.03105 0.99348 D86 -0.52569 0.00070 0.00000 0.00994 0.01005 -0.51564 D87 -0.18322 0.00038 0.00000 0.01159 0.01151 -0.17171 D88 -1.45660 0.00297 0.00000 0.05971 0.05951 -1.39709 D89 1.55554 -0.00046 0.00000 -0.00552 -0.00533 1.55022 D90 -2.19312 -0.00207 0.00000 -0.04929 -0.04926 -2.24238 D91 -1.85065 -0.00239 0.00000 -0.04764 -0.04780 -1.89845 D92 -3.12403 0.00020 0.00000 0.00048 0.00019 -3.12383 D93 -0.11188 -0.00323 0.00000 -0.06475 -0.06464 -0.17652 D94 1.12933 0.00299 0.00000 0.05963 0.05936 1.18869 D95 1.47180 0.00267 0.00000 0.06128 0.06082 1.53262 D96 0.19843 0.00526 0.00000 0.10940 0.10882 0.30724 D97 -3.07262 0.00183 0.00000 0.04418 0.04398 -3.02864 D98 0.36593 -0.00027 0.00000 0.00040 0.00028 0.36621 D99 2.14170 0.00209 0.00000 0.05052 0.05039 2.19208 D100 -1.21115 -0.00268 0.00000 -0.05663 -0.05645 -1.26760 D101 -0.01778 0.00031 0.00000 0.00665 0.00630 -0.01148 D102 1.75799 0.00267 0.00000 0.05678 0.05640 1.81439 D103 -1.59485 -0.00210 0.00000 -0.05037 -0.05044 -1.64529 D104 1.35518 -0.00312 0.00000 -0.05845 -0.05815 1.29703 D105 3.13095 -0.00077 0.00000 -0.00833 -0.00804 3.12291 D106 -0.22189 -0.00554 0.00000 -0.11548 -0.11488 -0.33677 D107 -1.65685 0.00031 0.00000 0.00693 0.00691 -1.64994 D108 0.11892 0.00267 0.00000 0.05705 0.05701 0.17593 D109 3.04926 -0.00210 0.00000 -0.05010 -0.04983 2.99944 Item Value Threshold Converged? Maximum Force 0.006539 0.000450 NO RMS Force 0.001628 0.000300 NO Maximum Displacement 0.076425 0.001800 NO RMS Displacement 0.012785 0.001200 NO Predicted change in Energy=-9.750547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753847 0.187979 -2.411779 2 6 0 1.920627 -0.543523 -2.393781 3 1 0 -0.167168 -0.252494 -2.740602 4 1 0 0.781580 1.257132 -2.354079 5 6 0 3.113575 -0.005105 -1.956945 6 1 0 1.863592 -1.604228 -2.560541 7 1 0 4.002877 -0.606389 -1.938390 8 1 0 3.251879 1.055474 -1.911888 9 6 0 0.318572 0.033299 -0.353055 10 6 0 1.482364 0.641251 0.062590 11 1 0 -0.603207 0.581243 -0.394096 12 1 0 0.242419 -1.035022 -0.389399 13 6 0 2.684371 -0.033350 0.105274 14 1 0 1.486369 1.709461 0.186507 15 1 0 3.578123 0.471531 0.417371 16 1 0 2.707627 -1.103551 0.116000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377242 0.000000 3 H 1.072572 2.136323 0.000000 4 H 1.071068 2.131048 1.824416 0.000000 5 C 2.410907 1.379799 3.382100 2.681261 0.000000 6 H 2.113213 1.075247 2.446139 3.066065 2.117541 7 H 3.378063 2.132392 4.261228 3.744631 1.073659 8 H 2.691208 2.135707 3.753322 2.517653 1.070507 9 C 2.109913 2.657794 2.453162 2.390866 3.222729 10 C 2.618911 2.762159 3.373073 2.590501 2.675285 11 H 2.463188 3.410804 2.528110 2.493189 4.074404 12 H 2.418121 2.659982 2.511627 3.066697 3.429500 13 C 3.179853 2.662491 4.034639 3.366657 2.106600 14 H 3.098803 3.452884 3.892482 2.675052 3.190913 15 H 4.007621 3.417632 4.952193 4.014817 2.465840 16 H 3.446008 2.689238 4.141125 3.922215 2.380857 6 7 8 9 10 6 H 0.000000 7 H 2.441166 0.000000 8 H 3.069544 1.823866 0.000000 9 C 3.153027 4.061600 3.475499 0.000000 10 C 3.473950 3.451596 2.683529 1.377236 0.000000 11 H 3.943966 5.001132 4.170165 1.073128 2.135829 12 H 2.768765 4.089517 3.967997 1.071648 2.133459 13 C 3.201235 2.498679 2.361472 2.410708 1.379032 14 H 4.320776 4.026308 2.819218 2.112912 1.075381 15 H 4.014518 2.625251 2.423401 3.377910 2.132342 16 H 2.850780 2.478984 3.011632 2.687010 2.132710 11 12 13 14 15 11 H 0.000000 12 H 1.824121 0.000000 13 C 3.381607 2.685364 0.000000 14 H 2.444647 3.067779 2.116412 0.000000 15 H 4.260755 3.748000 1.072894 2.441558 0.000000 16 H 3.749713 2.517414 1.070507 3.067487 1.824684 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 0.565459 -1.449544 -0.301731 2 6 0 1.276524 -0.440817 0.309540 3 1 0 0.493364 -2.421650 0.145731 4 1 0 0.295989 -1.375250 -1.335680 5 6 0 1.367684 0.823044 -0.236529 6 1 0 1.622250 -0.594214 1.316068 7 1 0 1.915129 1.593377 0.273015 8 1 0 1.164445 0.987088 -1.274685 9 6 0 -1.354668 -0.815822 0.300968 10 6 0 -1.274939 0.413643 -0.314530 11 1 0 -1.887157 -1.626574 -0.158097 12 1 0 -1.126952 -0.921677 1.342779 13 6 0 -0.580138 1.466338 0.242978 14 1 0 -1.611771 0.499942 -1.332145 15 1 0 -0.521214 2.407792 -0.268191 16 1 0 -0.343622 1.470114 1.287023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618098 4.0547281 2.4971289 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 232.3132362949 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) = -231.608576009 A.U. after 14 cycles Convg = 0.7089D-08 -V/T = 2.0013 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 -0.003281114 -0.007534539 0.017743256 2 6 0.006332244 0.003341997 -0.030102603 3 1 0.000656602 0.001410137 -0.005895982 4 1 0.000221529 0.000517166 -0.009864241 5 6 -0.007473512 -0.004278478 0.017172086 6 1 0.000193469 -0.000130337 0.000240531 7 1 0.001191973 0.001782998 -0.002860465 8 1 0.002909998 0.000596431 -0.010116234 9 6 0.006660359 0.006907559 -0.018058727 10 6 -0.004800347 -0.003288618 0.032212413 11 1 -0.001247704 -0.001245964 0.004847036 12 1 -0.002532274 0.000069506 0.007737973 13 6 0.001958027 0.004180820 -0.017658378 14 1 0.000057793 0.000048545 0.000112384 15 1 -0.000198896 -0.001777460 0.004847667 16 1 -0.000648148 -0.000599764 0.009643284 ------------------------------------------------------------------- Cartesian Forces: Max 0.032212413 RMS 0.009133155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004346926 RMS 0.001137360 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 --- -0.02630 0.00282 0.00595 0.00747 0.00784 Eigenvalues --- 0.00807 0.00964 0.01016 0.01164 0.01211 Eigenvalues --- 0.01260 0.01277 0.01308 0.01353 0.01362 Eigenvalues --- 0.01572 0.01593 0.01920 0.02095 0.02497 Eigenvalues --- 0.03141 0.03421 0.03579 0.04563 0.05723 Eigenvalues --- 0.06227 0.06305 0.07429 0.18692 0.22924 Eigenvalues --- 0.23777 0.26400 0.26653 0.28388 0.28678 Eigenvalues --- 0.29187 0.31499 0.31809 0.32285 0.33617 Eigenvalues --- 0.39033 0.39097 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R6 R22 1 0.30230 -0.29589 -0.20020 0.18477 -0.17471 R15 R7 D1 R16 D105 1 0.16707 0.14219 0.13705 0.13514 0.13140 RFO step: Lambda0=1.217129178D-07 Lambda=-1.16366590D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.01246609 RMS(Int)= 0.00062171 Iteration 2 RMS(Cart)= 0.00033012 RMS(Int)= 0.00050074 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00050074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60261 -0.00041 0.00000 0.00611 0.00621 2.60883 R2 2.02687 -0.00012 0.00000 0.00187 0.00218 2.02905 R3 2.02402 -0.00001 0.00000 0.00146 0.00167 2.02569 R4 3.98716 -0.00117 0.00000 -0.05601 -0.05619 3.93096 R5 4.94902 0.00201 0.00000 0.04416 0.04382 4.99284 R6 4.65475 0.00066 0.00000 0.00627 0.00579 4.66054 R7 4.56959 -0.00016 0.00000 -0.00794 -0.00795 4.56164 R8 2.60744 -0.00079 0.00000 0.00446 0.00472 2.61216 R9 2.03192 0.00008 0.00000 0.00004 0.00004 2.03197 R10 5.02250 0.00081 0.00000 0.01333 0.01298 5.03549 R11 5.21972 0.00435 0.00000 0.09890 0.09898 5.31870 R12 5.02664 0.00210 0.00000 0.06203 0.06265 5.08928 R13 5.03138 0.00150 0.00000 0.02976 0.02940 5.06078 R14 5.08192 0.00309 0.00000 0.08606 0.08648 5.16841 R15 4.63580 0.00136 0.00000 0.02147 0.02106 4.65686 R16 4.51808 0.00018 0.00000 0.00559 0.00533 4.52341 R17 4.89534 0.00363 0.00000 0.10666 0.10712 5.00246 R18 2.02892 -0.00005 0.00000 0.00151 0.00171 2.03063 R19 2.02296 -0.00022 0.00000 0.00171 0.00213 2.02510 R20 5.05556 0.00068 0.00000 0.01347 0.01300 5.06856 R21 3.98090 -0.00110 0.00000 -0.05204 -0.05224 3.92866 R22 4.65976 0.00090 0.00000 0.00897 0.00869 4.66845 R23 4.49917 0.00053 0.00000 0.01507 0.01490 4.51407 R24 4.72182 -0.00002 0.00000 -0.01645 -0.01672 4.70509 R25 5.07114 0.00264 0.00000 0.07851 0.07922 5.15036 R26 4.46253 0.00086 0.00000 0.02625 0.02611 4.48865 R27 2.60260 -0.00072 0.00000 0.00573 0.00626 2.60886 R28 2.02792 -0.00008 0.00000 0.00155 0.00185 2.02977 R29 2.02512 -0.00001 0.00000 0.00121 0.00144 2.02656 R30 2.60599 -0.00067 0.00000 0.00498 0.00501 2.61100 R31 2.03218 0.00006 0.00000 0.00001 0.00001 2.03219 R32 2.02748 -0.00010 0.00000 0.00194 0.00216 2.02964 R33 2.02296 -0.00013 0.00000 0.00175 0.00200 2.02497 A1 2.10989 -0.00024 0.00000 -0.00626 -0.00802 2.10187 A2 2.10313 -0.00009 0.00000 -0.01029 -0.01229 2.09084 A3 2.14223 0.00086 0.00000 0.02625 0.02623 2.16846 A4 2.03609 -0.00054 0.00000 -0.01124 -0.01320 2.02289 A5 2.21380 0.00091 0.00000 0.03448 0.03436 2.24816 A6 1.41376 0.00126 0.00000 0.03747 0.03770 1.45146 A7 1.43749 0.00130 0.00000 0.03765 0.03786 1.47535 A8 1.38041 0.00071 0.00000 0.02921 0.02957 1.40998 A9 2.05475 0.00068 0.00000 0.03122 0.03125 2.08600 A10 0.86544 -0.00051 0.00000 -0.00551 -0.00578 0.85966 A11 0.87132 -0.00038 0.00000 -0.00589 -0.00629 0.86503 A12 0.76577 -0.00021 0.00000 -0.00204 -0.00232 0.76345 A13 2.12862 -0.00070 0.00000 -0.01115 -0.01264 2.11598 A14 2.06802 0.00012 0.00000 0.00023 0.00012 2.06814 A15 1.72492 -0.00114 0.00000 -0.02308 -0.02332 1.70160 A16 1.95059 -0.00150 0.00000 -0.03624 -0.03644 1.91415 A17 2.07134 0.00021 0.00000 0.00066 0.00052 2.07186 A18 1.76539 -0.00161 0.00000 -0.03435 -0.03458 1.73081 A19 1.95952 -0.00177 0.00000 -0.04224 -0.04249 1.91704 A20 1.87675 0.00038 0.00000 0.00917 0.00916 1.88591 A21 2.15632 -0.00017 0.00000 -0.00393 -0.00402 2.15230 A22 1.47176 0.00051 0.00000 0.01233 0.01240 1.48416 A23 1.92816 0.00014 0.00000 0.00146 0.00142 1.92958 A24 1.52561 0.00035 0.00000 0.00584 0.00596 1.53158 A25 0.94051 -0.00069 0.00000 -0.00549 -0.00578 0.93473 A26 1.05297 -0.00082 0.00000 -0.01214 -0.01234 1.04063 A27 0.80798 -0.00071 0.00000 -0.01503 -0.01522 0.79276 A28 0.80350 -0.00078 0.00000 -0.01643 -0.01654 0.78695 A29 1.05768 -0.00080 0.00000 -0.01238 -0.01265 1.04503 A30 0.97992 -0.00087 0.00000 -0.01725 -0.01738 0.96253 A31 2.09793 -0.00041 0.00000 -0.00580 -0.00708 2.09085 A32 2.10787 0.00002 0.00000 -0.01100 -0.01325 2.09462 A33 2.14498 0.00128 0.00000 0.03329 0.03332 2.17831 A34 2.03432 -0.00059 0.00000 -0.01227 -0.01369 2.02063 A35 2.24887 0.00030 0.00000 0.01542 0.01518 2.26406 A36 1.50632 0.00043 0.00000 0.01082 0.01103 1.51735 A37 1.43821 0.00067 0.00000 0.02133 0.02140 1.45961 A38 1.31153 0.00115 0.00000 0.04269 0.04293 1.35446 A39 2.02915 0.00096 0.00000 0.03865 0.03871 2.06786 A40 0.85171 -0.00039 0.00000 -0.00242 -0.00271 0.84900 A41 0.86354 -0.00030 0.00000 -0.00393 -0.00428 0.85925 A42 0.77123 -0.00031 0.00000 -0.00449 -0.00477 0.76646 A43 0.85897 -0.00036 0.00000 -0.00315 -0.00345 0.85552 A44 0.86549 -0.00022 0.00000 -0.00316 -0.00358 0.86191 A45 2.21332 0.00075 0.00000 0.03015 0.02999 2.24330 A46 0.77191 -0.00031 0.00000 -0.00467 -0.00500 0.76691 A47 2.10885 0.00141 0.00000 0.03877 0.03878 2.14763 A48 1.42244 0.00093 0.00000 0.03050 0.03064 1.45307 A49 1.40685 0.00057 0.00000 0.02377 0.02405 1.43090 A50 1.44342 0.00096 0.00000 0.03000 0.03026 1.47368 A51 2.08940 0.00047 0.00000 0.02289 0.02289 2.11229 A52 2.10829 -0.00027 0.00000 -0.00624 -0.00820 2.10010 A53 2.10638 -0.00004 0.00000 -0.01084 -0.01287 2.09350 A54 2.03385 -0.00059 0.00000 -0.01069 -0.01232 2.02153 A55 0.94539 -0.00070 0.00000 -0.00685 -0.00712 0.93827 A56 1.06441 -0.00090 0.00000 -0.01547 -0.01566 1.04875 A57 1.75895 -0.00130 0.00000 -0.02952 -0.02964 1.72931 A58 1.85650 0.00039 0.00000 0.01246 0.01235 1.86885 A59 0.81658 -0.00080 0.00000 -0.01854 -0.01861 0.79796 A60 0.80552 -0.00077 0.00000 -0.01629 -0.01648 0.78904 A61 2.12698 -0.00004 0.00000 0.00183 0.00174 2.12872 A62 1.06804 -0.00088 0.00000 -0.01520 -0.01546 1.05258 A63 0.99474 -0.00099 0.00000 -0.02170 -0.02178 0.97296 A64 1.96164 -0.00157 0.00000 -0.03966 -0.03984 1.92181 A65 1.44279 0.00063 0.00000 0.01855 0.01856 1.46136 A66 1.75256 -0.00156 0.00000 -0.03448 -0.03472 1.71784 A67 1.90150 0.00031 0.00000 0.00791 0.00781 1.90931 A68 1.98590 -0.00198 0.00000 -0.04956 -0.04978 1.93612 A69 1.49974 0.00048 0.00000 0.01079 0.01097 1.51071 A70 2.12933 -0.00066 0.00000 -0.01141 -0.01307 2.11627 A71 2.06736 0.00010 0.00000 -0.00009 -0.00017 2.06719 A72 2.07044 0.00016 0.00000 0.00080 0.00074 2.07118 A73 0.84962 -0.00043 0.00000 -0.00220 -0.00243 0.84719 A74 0.87046 -0.00045 0.00000 -0.00722 -0.00760 0.86286 A75 2.21700 0.00068 0.00000 0.02716 0.02703 2.24403 A76 0.76740 -0.00026 0.00000 -0.00264 -0.00291 0.76450 A77 2.14935 0.00097 0.00000 0.02830 0.02836 2.17771 A78 1.47693 0.00087 0.00000 0.02274 0.02300 1.49993 A79 1.33611 0.00091 0.00000 0.03523 0.03541 1.37152 A80 1.40130 0.00119 0.00000 0.03554 0.03570 1.43700 A81 2.05362 0.00071 0.00000 0.03186 0.03179 2.08541 A82 2.10006 -0.00034 0.00000 -0.00632 -0.00788 2.09218 A83 2.10399 -0.00005 0.00000 -0.00988 -0.01168 2.09231 A84 2.03693 -0.00055 0.00000 -0.01260 -0.01419 2.02273 D1 -3.12491 0.00008 0.00000 -0.00318 -0.00331 -3.12822 D2 -0.17238 -0.00223 0.00000 -0.06619 -0.06599 -0.23837 D3 -2.25192 -0.00165 0.00000 -0.05177 -0.05151 -2.30344 D4 -1.90518 -0.00180 0.00000 -0.05126 -0.05121 -1.95639 D5 0.30339 0.00374 0.00000 0.11294 0.11231 0.41570 D6 -3.02727 0.00144 0.00000 0.04994 0.04963 -2.97764 D7 1.17637 0.00201 0.00000 0.06436 0.06411 1.24048 D8 1.52311 0.00186 0.00000 0.06487 0.06441 1.58752 D9 -1.38533 0.00227 0.00000 0.06290 0.06287 -1.32246 D10 1.56720 -0.00004 0.00000 -0.00010 0.00019 1.56739 D11 -0.51235 0.00054 0.00000 0.01432 0.01467 -0.49768 D12 -0.16561 0.00039 0.00000 0.01483 0.01497 -0.15064 D13 2.56507 0.00040 0.00000 0.00641 0.00648 2.57155 D14 3.02200 0.00048 0.00000 0.00850 0.00843 3.03044 D15 2.17234 0.00068 0.00000 0.01486 0.01502 2.18737 D16 -1.94052 0.00040 0.00000 0.00679 0.00671 -1.93381 D17 3.02831 0.00015 0.00000 0.00629 0.00654 3.03486 D18 -2.79794 0.00023 0.00000 0.00839 0.00849 -2.78944 D19 2.63559 0.00044 0.00000 0.01475 0.01508 2.65067 D20 -1.47728 0.00016 0.00000 0.00667 0.00677 -1.47051 D21 2.00540 0.00002 0.00000 0.00372 0.00400 2.00940 D22 2.46234 0.00010 0.00000 0.00582 0.00596 2.46829 D23 1.61268 0.00031 0.00000 0.01218 0.01254 1.62522 D24 -2.50019 0.00003 0.00000 0.00410 0.00423 -2.49596 D25 3.12246 -0.00039 0.00000 -0.00862 -0.00842 3.11404 D26 -0.34084 -0.00402 0.00000 -0.11632 -0.11560 -0.45643 D27 1.25979 -0.00168 0.00000 -0.04593 -0.04558 1.21421 D28 0.17028 0.00193 0.00000 0.05454 0.05443 0.22471 D29 2.99017 -0.00170 0.00000 -0.05315 -0.05274 2.93742 D30 -1.69239 0.00064 0.00000 0.01723 0.01728 -1.67511 D31 2.21652 0.00136 0.00000 0.04169 0.04165 2.25817 D32 -1.24678 -0.00227 0.00000 -0.06601 -0.06553 -1.31231 D33 0.35385 0.00007 0.00000 0.00438 0.00449 0.35834 D34 1.84350 0.00161 0.00000 0.04504 0.04485 1.88835 D35 -1.61980 -0.00203 0.00000 -0.06265 -0.06233 -1.68212 D36 -0.01917 0.00031 0.00000 0.00773 0.00769 -0.01148 D37 2.63923 0.00039 0.00000 0.01447 0.01460 2.65383 D38 1.60179 0.00053 0.00000 0.01794 0.01820 1.61999 D39 2.16483 0.00076 0.00000 0.01686 0.01710 2.18193 D40 -1.46030 -0.00004 0.00000 0.00145 0.00143 -1.45887 D41 -2.49774 0.00010 0.00000 0.00492 0.00502 -2.49271 D42 -1.93470 0.00033 0.00000 0.00384 0.00392 -1.93078 D43 3.02653 0.00015 0.00000 0.00669 0.00682 3.03335 D44 1.98909 0.00030 0.00000 0.01015 0.01042 1.99952 D45 2.55213 0.00053 0.00000 0.00907 0.00932 2.56145 D46 -2.79443 0.00015 0.00000 0.00589 0.00597 -2.78846 D47 2.45132 0.00030 0.00000 0.00936 0.00957 2.46088 D48 3.01435 0.00053 0.00000 0.00828 0.00847 3.02282 D49 -2.41474 -0.00020 0.00000 -0.00493 -0.00484 -2.41959 D50 2.43197 0.00009 0.00000 0.00107 0.00100 2.43297 D51 -3.07426 -0.00018 0.00000 -0.00788 -0.00792 -3.08218 D52 -1.76778 -0.00006 0.00000 0.00299 0.00314 -1.76463 D53 3.07894 0.00023 0.00000 0.00899 0.00898 3.08792 D54 -2.42729 -0.00004 0.00000 0.00004 0.00007 -2.42722 D55 3.09398 0.00012 0.00000 0.00485 0.00483 3.09881 D56 1.65751 0.00041 0.00000 0.01085 0.01067 1.66818 D57 2.43447 0.00014 0.00000 0.00189 0.00175 2.43622 D58 0.89255 -0.00032 0.00000 -0.01462 -0.01423 0.87831 D59 -2.66528 -0.00049 0.00000 -0.01468 -0.01483 -2.68011 D60 -1.63234 -0.00042 0.00000 -0.01364 -0.01385 -1.64619 D61 -2.05487 -0.00087 0.00000 -0.02538 -0.02544 -2.08031 D62 1.43661 -0.00005 0.00000 -0.00259 -0.00266 1.43396 D63 2.46956 0.00002 0.00000 -0.00154 -0.00168 2.46787 D64 2.04702 -0.00042 0.00000 -0.01328 -0.01327 2.03376 D65 3.13332 0.00015 0.00000 0.00650 0.00639 3.13971 D66 -2.11693 0.00021 0.00000 0.00754 0.00737 -2.10956 D67 -2.53946 -0.00023 0.00000 -0.00420 -0.00422 -2.54368 D68 2.66948 0.00003 0.00000 0.00493 0.00486 2.67433 D69 -2.58077 0.00010 0.00000 0.00597 0.00583 -2.57494 D70 -3.00330 -0.00035 0.00000 -0.00576 -0.00575 -3.00906 D71 2.06468 0.00051 0.00000 0.01080 0.01070 2.07538 D72 -2.53031 -0.00042 0.00000 -0.00898 -0.00909 -2.53940 D73 -3.00015 -0.00043 0.00000 -0.00808 -0.00814 -3.00829 D74 -2.03734 -0.00112 0.00000 -0.03284 -0.03288 -2.07022 D75 2.06215 -0.00052 0.00000 -0.01749 -0.01746 2.04469 D76 3.13502 0.00012 0.00000 0.00634 0.00617 3.14119 D77 2.66519 0.00011 0.00000 0.00724 0.00712 2.67231 D78 -2.65519 -0.00059 0.00000 -0.01751 -0.01762 -2.67281 D79 1.44430 0.00002 0.00000 -0.00216 -0.00220 1.44210 D80 -2.10722 0.00002 0.00000 0.00317 0.00292 -2.10430 D81 -2.57705 0.00000 0.00000 0.00407 0.00387 -2.57318 D82 -1.61425 -0.00069 0.00000 -0.02068 -0.02086 -1.63511 D83 2.48524 -0.00009 0.00000 -0.00534 -0.00545 2.47980 D84 1.97075 0.00068 0.00000 0.01824 0.01827 1.98902 D85 0.99348 -0.00073 0.00000 -0.03004 -0.02952 0.96396 D86 -0.51564 0.00043 0.00000 0.01312 0.01332 -0.50232 D87 -0.17171 0.00031 0.00000 0.01525 0.01518 -0.15653 D88 -1.39709 0.00211 0.00000 0.06220 0.06209 -1.33500 D89 1.55022 -0.00026 0.00000 -0.00175 -0.00149 1.54873 D90 -2.24238 -0.00163 0.00000 -0.05095 -0.05079 -2.29317 D91 -1.89845 -0.00175 0.00000 -0.04882 -0.04892 -1.94737 D92 -3.12383 0.00005 0.00000 -0.00187 -0.00202 -3.12585 D93 -0.17652 -0.00232 0.00000 -0.06582 -0.06560 -0.24212 D94 1.18869 0.00212 0.00000 0.06409 0.06370 1.25240 D95 1.53262 0.00200 0.00000 0.06622 0.06557 1.59819 D96 0.30724 0.00380 0.00000 0.11317 0.11247 0.41971 D97 -3.02864 0.00143 0.00000 0.04922 0.04890 -2.97974 D98 0.36621 -0.00011 0.00000 0.00168 0.00153 0.36774 D99 2.19208 0.00160 0.00000 0.05076 0.05054 2.24262 D100 -1.26760 -0.00192 0.00000 -0.05700 -0.05676 -1.32436 D101 -0.01148 0.00018 0.00000 0.00675 0.00648 -0.00501 D102 1.81439 0.00189 0.00000 0.05583 0.05548 1.86987 D103 -1.64529 -0.00163 0.00000 -0.05193 -0.05182 -1.69710 D104 1.29703 -0.00215 0.00000 -0.05768 -0.05739 1.23965 D105 3.12291 -0.00044 0.00000 -0.00860 -0.00838 3.11453 D106 -0.33677 -0.00396 0.00000 -0.11636 -0.11568 -0.45245 D107 -1.64994 0.00023 0.00000 0.00648 0.00643 -1.64351 D108 0.17593 0.00195 0.00000 0.05556 0.05544 0.23137 D109 2.99944 -0.00158 0.00000 -0.05220 -0.05186 2.94758 Item Value Threshold Converged? Maximum Force 0.004347 0.000450 NO RMS Force 0.001137 0.000300 NO Maximum Displacement 0.075675 0.001800 NO RMS Displacement 0.012558 0.001200 NO Predicted change in Energy=-6.702898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747728 0.177288 -2.402117 2 6 0 1.923567 -0.545867 -2.419823 3 1 0 -0.164091 -0.258290 -2.765084 4 1 0 0.781422 1.248603 -2.387128 5 6 0 3.103643 -0.007219 -1.942304 6 1 0 1.871041 -1.606476 -2.588805 7 1 0 4.000126 -0.599677 -1.943714 8 1 0 3.246963 1.054790 -1.942787 9 6 0 0.327350 0.043747 -0.369241 10 6 0 1.482043 0.643014 0.092792 11 1 0 -0.599520 0.586472 -0.377298 12 1 0 0.242758 -1.025319 -0.370928 13 6 0 2.688180 -0.030985 0.094578 14 1 0 1.487089 1.710037 0.226552 15 1 0 3.577640 0.464977 0.435807 16 1 0 2.701508 -1.101387 0.142685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380531 0.000000 3 H 1.073725 2.135468 0.000000 4 H 1.071950 2.127366 1.818674 0.000000 5 C 2.407448 1.382297 3.379066 2.677250 0.000000 6 H 2.116247 1.075270 2.447538 3.062584 2.120116 7 H 3.375190 2.131120 4.258157 3.738022 1.074565 8 H 2.688340 2.130972 3.746417 2.512746 1.071636 9 C 2.080177 2.664665 2.464306 2.393686 3.191384 10 C 2.642099 2.814536 3.419000 2.647189 2.682164 11 H 2.466252 3.438033 2.569969 2.526823 4.063881 12 H 2.413915 2.693133 2.546732 3.086413 3.419125 13 C 3.168946 2.678049 4.045341 3.381115 2.078957 14 H 3.131434 3.504699 3.943424 2.746309 3.204084 15 H 4.018082 3.451433 4.976883 4.049922 2.470437 16 H 3.453735 2.735003 4.168644 3.950840 2.388744 6 7 8 9 10 6 H 0.000000 7 H 2.441882 0.000000 8 H 3.064773 1.817833 0.000000 9 C 3.167441 4.047499 3.467333 0.000000 10 C 3.521716 3.468772 2.725451 1.380548 0.000000 11 H 3.975357 5.001735 4.179176 1.074106 2.134733 12 H 2.812122 4.095442 3.977794 1.072408 2.129366 13 C 3.217209 2.489829 2.375290 2.407121 1.381682 14 H 4.367255 4.044773 2.869240 2.115772 1.075386 15 H 4.043721 2.640853 2.472840 3.374896 2.130935 16 H 2.899281 2.508223 3.048904 2.685149 2.128972 11 12 13 14 15 11 H 0.000000 12 H 1.818611 0.000000 13 C 3.378297 2.680575 0.000000 14 H 2.445603 3.063906 2.119244 0.000000 15 H 4.257296 3.740754 1.074037 2.442204 0.000000 16 H 3.743800 2.512973 1.071565 3.063651 1.818523 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 0.831805 -1.311217 -0.292867 2 6 0 1.365999 -0.184072 0.298781 3 1 0 0.989736 -2.280258 0.141763 4 1 0 0.588126 -1.300234 -1.336695 5 6 0 1.160027 1.073114 -0.237690 6 1 0 1.744244 -0.261779 1.302324 7 1 0 1.565316 1.937274 0.255930 8 1 0 0.965937 1.183425 -1.285814 9 6 0 -1.148783 -1.065142 0.293522 10 6 0 -1.361669 0.161625 -0.302830 11 1 0 -1.543356 -1.959920 -0.150762 12 1 0 -0.933332 -1.120260 1.342618 13 6 0 -0.847377 1.322481 0.242112 14 1 0 -1.723088 0.183022 -1.315437 15 1 0 -1.005463 2.262003 -0.253733 16 1 0 -0.648128 1.375996 1.293629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5820064 4.0303857 2.4858016 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 232.0512592071 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) = -231.615199948 A.U. after 14 cycles Convg = 0.5455D-08 -V/T = 2.0014 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 -0.002500936 -0.004632169 0.011412001 2 6 0.003832865 0.002329844 -0.017567109 3 1 0.000431115 0.000967067 -0.003297614 4 1 -0.000339450 0.000197935 -0.006458635 5 6 -0.004102767 -0.002500997 0.010828811 6 1 0.000189477 -0.000120978 0.000135890 7 1 0.000744986 0.001419325 -0.001589809 8 1 0.002138929 0.000170144 -0.006175600 9 6 0.003655132 0.004595023 -0.011565811 10 6 -0.003028688 -0.002524138 0.018793451 11 1 -0.000698855 -0.000972043 0.002819482 12 1 -0.002060934 0.000248119 0.004783332 13 6 0.001739482 0.002561116 -0.011134687 14 1 0.000106055 0.000032842 0.000250093 15 1 -0.000051652 -0.001446615 0.002778916 16 1 -0.000054756 -0.000324476 0.005987288 ------------------------------------------------------------------- Cartesian Forces: Max 0.018793451 RMS 0.005556073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002416742 RMS 0.000688789 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 --- -0.02617 0.00281 0.00594 0.00752 0.00789 Eigenvalues --- 0.00807 0.00976 0.01014 0.01160 0.01209 Eigenvalues --- 0.01253 0.01270 0.01305 0.01351 0.01408 Eigenvalues --- 0.01559 0.01587 0.01908 0.02089 0.02476 Eigenvalues --- 0.03118 0.03402 0.03556 0.04564 0.05655 Eigenvalues --- 0.06121 0.06218 0.07277 0.18569 0.22862 Eigenvalues --- 0.23700 0.26359 0.26597 0.28189 0.28599 Eigenvalues --- 0.29059 0.31423 0.31706 0.32171 0.33556 Eigenvalues --- 0.39033 0.39092 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R6 R22 1 0.30493 -0.29832 -0.20094 0.18589 -0.17554 R15 R7 R16 D1 D105 1 0.16815 0.14269 0.13630 0.13504 0.12940 RFO step: Lambda0=3.148839614D-09 Lambda=-5.74946773D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.879 Iteration 1 RMS(Cart)= 0.01259627 RMS(Int)= 0.00064483 Iteration 2 RMS(Cart)= 0.00033365 RMS(Int)= 0.00051631 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60883 0.00024 0.00000 0.00877 0.00893 2.61776 R2 2.02905 -0.00002 0.00000 0.00223 0.00255 2.03159 R3 2.02569 0.00003 0.00000 0.00252 0.00291 2.02861 R4 3.93096 -0.00096 0.00000 -0.06589 -0.06609 3.86487 R5 4.99284 0.00115 0.00000 0.03647 0.03594 5.02879 R6 4.66054 0.00019 0.00000 -0.00237 -0.00278 4.65776 R7 4.56164 -0.00015 0.00000 -0.01461 -0.01460 4.54704 R8 2.61216 0.00006 0.00000 0.00750 0.00776 2.61992 R9 2.03197 0.00009 0.00000 0.00034 0.00034 2.03231 R10 5.03549 0.00053 0.00000 0.00881 0.00832 5.04381 R11 5.31870 0.00242 0.00000 0.08618 0.08629 5.40499 R12 5.08928 0.00148 0.00000 0.07064 0.07113 5.16041 R13 5.06078 0.00087 0.00000 0.01652 0.01620 5.07698 R14 5.16841 0.00198 0.00000 0.07955 0.07994 5.24835 R15 4.65686 0.00055 0.00000 0.00621 0.00591 4.66278 R16 4.52341 0.00012 0.00000 0.00380 0.00357 4.52698 R17 5.00246 0.00241 0.00000 0.11823 0.11855 5.12101 R18 2.03063 -0.00001 0.00000 0.00160 0.00180 2.03243 R19 2.02510 -0.00012 0.00000 0.00296 0.00350 2.02860 R20 5.06856 0.00049 0.00000 0.00635 0.00590 5.07445 R21 3.92866 -0.00089 0.00000 -0.06156 -0.06175 3.86691 R22 4.66845 0.00031 0.00000 -0.00343 -0.00363 4.66482 R23 4.51407 0.00030 0.00000 0.01059 0.01043 4.52450 R24 4.70509 -0.00024 0.00000 -0.02746 -0.02764 4.67745 R25 5.15036 0.00183 0.00000 0.08100 0.08161 5.23197 R26 4.48865 0.00049 0.00000 0.02348 0.02328 4.51193 R27 2.60886 0.00000 0.00000 0.00844 0.00896 2.61782 R28 2.02977 -0.00002 0.00000 0.00179 0.00212 2.03189 R29 2.02656 0.00002 0.00000 0.00208 0.00240 2.02896 R30 2.61100 0.00015 0.00000 0.00825 0.00835 2.61935 R31 2.03219 0.00006 0.00000 0.00029 0.00029 2.03248 R32 2.02964 -0.00001 0.00000 0.00222 0.00245 2.03209 R33 2.02497 -0.00002 0.00000 0.00300 0.00335 2.02832 A1 2.10187 -0.00013 0.00000 -0.00943 -0.01097 2.09090 A2 2.09084 -0.00020 0.00000 -0.01182 -0.01397 2.07688 A3 2.16846 0.00053 0.00000 0.02837 0.02825 2.19671 A4 2.02289 -0.00044 0.00000 -0.01877 -0.02098 2.00191 A5 2.24816 0.00062 0.00000 0.03229 0.03216 2.28032 A6 1.45146 0.00073 0.00000 0.03716 0.03729 1.48875 A7 1.47535 0.00076 0.00000 0.03030 0.03060 1.50594 A8 1.40998 0.00054 0.00000 0.02906 0.02952 1.43950 A9 2.08600 0.00054 0.00000 0.03568 0.03566 2.12166 A10 0.85966 -0.00018 0.00000 -0.00419 -0.00446 0.85520 A11 0.86503 -0.00017 0.00000 -0.00435 -0.00475 0.86028 A12 0.76345 -0.00012 0.00000 -0.00228 -0.00263 0.76082 A13 2.11598 -0.00034 0.00000 -0.01029 -0.01183 2.10415 A14 2.06814 0.00000 0.00000 -0.00146 -0.00154 2.06660 A15 1.70160 -0.00054 0.00000 -0.02008 -0.02041 1.68119 A16 1.91415 -0.00079 0.00000 -0.03307 -0.03335 1.88080 A17 2.07186 0.00004 0.00000 -0.00216 -0.00234 2.06951 A18 1.73081 -0.00081 0.00000 -0.03155 -0.03177 1.69904 A19 1.91704 -0.00094 0.00000 -0.03740 -0.03768 1.87936 A20 1.88591 0.00020 0.00000 0.00890 0.00885 1.89476 A21 2.15230 -0.00011 0.00000 -0.00632 -0.00646 2.14584 A22 1.48416 0.00029 0.00000 0.01211 0.01216 1.49632 A23 1.92958 0.00003 0.00000 -0.00261 -0.00268 1.92690 A24 1.53158 0.00016 0.00000 0.00122 0.00134 1.53292 A25 0.93473 -0.00020 0.00000 -0.00230 -0.00262 0.93211 A26 1.04063 -0.00029 0.00000 -0.00722 -0.00748 1.03315 A27 0.79276 -0.00037 0.00000 -0.01384 -0.01403 0.77874 A28 0.78695 -0.00037 0.00000 -0.01370 -0.01386 0.77309 A29 1.04503 -0.00030 0.00000 -0.00827 -0.00857 1.03645 A30 0.96253 -0.00033 0.00000 -0.01099 -0.01115 0.95138 A31 2.09085 -0.00018 0.00000 -0.00741 -0.00858 2.08227 A32 2.09462 -0.00017 0.00000 -0.01242 -0.01459 2.08003 A33 2.17831 0.00073 0.00000 0.03158 0.03157 2.20987 A34 2.02063 -0.00044 0.00000 -0.01856 -0.02001 2.00063 A35 2.26406 0.00027 0.00000 0.01522 0.01503 2.27909 A36 1.51735 0.00021 0.00000 0.00910 0.00934 1.52668 A37 1.45961 0.00041 0.00000 0.01911 0.01919 1.47880 A38 1.35446 0.00080 0.00000 0.04458 0.04480 1.39926 A39 2.06786 0.00069 0.00000 0.04199 0.04202 2.10988 A40 0.84900 -0.00009 0.00000 -0.00053 -0.00082 0.84819 A41 0.85925 -0.00011 0.00000 -0.00211 -0.00245 0.85680 A42 0.76646 -0.00017 0.00000 -0.00434 -0.00465 0.76182 A43 0.85552 -0.00009 0.00000 -0.00167 -0.00191 0.85361 A44 0.86191 -0.00007 0.00000 -0.00216 -0.00257 0.85934 A45 2.24330 0.00057 0.00000 0.03148 0.03136 2.27466 A46 0.76691 -0.00017 0.00000 -0.00470 -0.00512 0.76179 A47 2.14763 0.00085 0.00000 0.04063 0.04057 2.18821 A48 1.45307 0.00056 0.00000 0.03320 0.03324 1.48631 A49 1.43090 0.00042 0.00000 0.02021 0.02057 1.45146 A50 1.47368 0.00059 0.00000 0.02675 0.02714 1.50082 A51 2.11229 0.00037 0.00000 0.02370 0.02358 2.13587 A52 2.10010 -0.00014 0.00000 -0.00934 -0.01125 2.08885 A53 2.09350 -0.00020 0.00000 -0.01267 -0.01473 2.07877 A54 2.02153 -0.00044 0.00000 -0.01768 -0.01953 2.00200 A55 0.93827 -0.00020 0.00000 -0.00401 -0.00429 0.93398 A56 1.04875 -0.00035 0.00000 -0.01124 -0.01147 1.03728 A57 1.72931 -0.00065 0.00000 -0.02875 -0.02883 1.70048 A58 1.86885 0.00023 0.00000 0.01521 0.01503 1.88388 A59 0.79796 -0.00039 0.00000 -0.01701 -0.01713 0.78083 A60 0.78904 -0.00039 0.00000 -0.01436 -0.01456 0.77448 A61 2.12872 0.00000 0.00000 0.00307 0.00291 2.13163 A62 1.05258 -0.00034 0.00000 -0.01194 -0.01224 1.04034 A63 0.97296 -0.00041 0.00000 -0.01638 -0.01648 0.95647 A64 1.92181 -0.00084 0.00000 -0.03762 -0.03782 1.88398 A65 1.46136 0.00038 0.00000 0.02146 0.02145 1.48281 A66 1.71784 -0.00078 0.00000 -0.03050 -0.03081 1.68703 A67 1.90931 0.00015 0.00000 0.00628 0.00614 1.91545 A68 1.93612 -0.00107 0.00000 -0.04609 -0.04636 1.88976 A69 1.51071 0.00028 0.00000 0.00950 0.00968 1.52039 A70 2.11627 -0.00031 0.00000 -0.01051 -0.01227 2.10400 A71 2.06719 -0.00002 0.00000 -0.00154 -0.00151 2.06568 A72 2.07118 0.00001 0.00000 -0.00198 -0.00200 2.06918 A73 0.84719 -0.00012 0.00000 0.00019 -0.00003 0.84716 A74 0.86286 -0.00020 0.00000 -0.00483 -0.00520 0.85766 A75 2.24403 0.00051 0.00000 0.02723 0.02714 2.27117 A76 0.76450 -0.00015 0.00000 -0.00280 -0.00310 0.76139 A77 2.17771 0.00058 0.00000 0.02932 0.02935 2.20706 A78 1.49993 0.00047 0.00000 0.02046 0.02073 1.52066 A79 1.37152 0.00065 0.00000 0.03607 0.03622 1.40774 A80 1.43700 0.00073 0.00000 0.03300 0.03319 1.47019 A81 2.08541 0.00052 0.00000 0.03366 0.03355 2.11896 A82 2.09218 -0.00015 0.00000 -0.00841 -0.00994 2.08224 A83 2.09231 -0.00020 0.00000 -0.01096 -0.01274 2.07958 A84 2.02273 -0.00042 0.00000 -0.01929 -0.02089 2.00185 D1 -3.12822 0.00001 0.00000 0.00035 0.00037 -3.12785 D2 -0.23837 -0.00135 0.00000 -0.06308 -0.06278 -0.30114 D3 -2.30344 -0.00102 0.00000 -0.04545 -0.04506 -2.34850 D4 -1.95639 -0.00107 0.00000 -0.04403 -0.04394 -2.00034 D5 0.41570 0.00231 0.00000 0.11840 0.11773 0.53343 D6 -2.97764 0.00095 0.00000 0.05496 0.05459 -2.92305 D7 1.24048 0.00128 0.00000 0.07260 0.07230 1.31278 D8 1.58752 0.00123 0.00000 0.07402 0.07342 1.66094 D9 -1.32246 0.00135 0.00000 0.06741 0.06744 -1.25502 D10 1.56739 -0.00001 0.00000 0.00397 0.00430 1.57169 D11 -0.49768 0.00032 0.00000 0.02160 0.02201 -0.47567 D12 -0.15064 0.00027 0.00000 0.02303 0.02313 -0.12751 D13 2.57155 0.00022 0.00000 0.00258 0.00258 2.57413 D14 3.03044 0.00020 0.00000 0.00304 0.00286 3.03330 D15 2.18737 0.00043 0.00000 0.00925 0.00939 2.19676 D16 -1.93381 0.00022 0.00000 -0.00061 -0.00077 -1.93458 D17 3.03486 0.00012 0.00000 0.01341 0.01359 3.04845 D18 -2.78944 0.00009 0.00000 0.01387 0.01388 -2.77557 D19 2.65067 0.00033 0.00000 0.02008 0.02041 2.67108 D20 -1.47051 0.00012 0.00000 0.01021 0.01025 -1.46026 D21 2.00940 0.00011 0.00000 0.01248 0.01282 2.02223 D22 2.46829 0.00009 0.00000 0.01294 0.01311 2.48140 D23 1.62522 0.00032 0.00000 0.01916 0.01964 1.64486 D24 -2.49596 0.00011 0.00000 0.00929 0.00948 -2.48648 D25 3.11404 -0.00020 0.00000 -0.00923 -0.00913 3.10491 D26 -0.45643 -0.00241 0.00000 -0.11511 -0.11438 -0.57082 D27 1.21421 -0.00095 0.00000 -0.04243 -0.04204 1.17217 D28 0.22471 0.00117 0.00000 0.05424 0.05401 0.27872 D29 2.93742 -0.00104 0.00000 -0.05164 -0.05125 2.88618 D30 -1.67511 0.00042 0.00000 0.02104 0.02109 -1.65402 D31 2.25817 0.00087 0.00000 0.04233 0.04218 2.30035 D32 -1.31231 -0.00133 0.00000 -0.06354 -0.06308 -1.37539 D33 0.35834 0.00012 0.00000 0.00913 0.00926 0.36760 D34 1.88835 0.00099 0.00000 0.04620 0.04594 1.93429 D35 -1.68212 -0.00122 0.00000 -0.05967 -0.05932 -1.74144 D36 -0.01148 0.00024 0.00000 0.01300 0.01302 0.00155 D37 2.65383 0.00027 0.00000 0.01874 0.01886 2.67269 D38 1.61999 0.00043 0.00000 0.02348 0.02387 1.64386 D39 2.18193 0.00047 0.00000 0.01098 0.01123 2.19315 D40 -1.45887 -0.00002 0.00000 0.00408 0.00396 -1.45491 D41 -2.49271 0.00015 0.00000 0.00882 0.00898 -2.48374 D42 -1.93078 0.00019 0.00000 -0.00368 -0.00367 -1.93445 D43 3.03335 0.00012 0.00000 0.01382 0.01386 3.04722 D44 1.99952 0.00028 0.00000 0.01856 0.01887 2.01839 D45 2.56145 0.00032 0.00000 0.00607 0.00623 2.56768 D46 -2.78846 0.00006 0.00000 0.01209 0.01206 -2.77641 D47 2.46088 0.00023 0.00000 0.01683 0.01707 2.47795 D48 3.02282 0.00027 0.00000 0.00434 0.00442 3.02724 D49 -2.41959 -0.00004 0.00000 -0.00290 -0.00273 -2.42232 D50 2.43297 -0.00004 0.00000 -0.00282 -0.00292 2.43004 D51 -3.08218 -0.00015 0.00000 -0.01418 -0.01419 -3.09637 D52 -1.76463 0.00016 0.00000 0.01331 0.01357 -1.75106 D53 3.08792 0.00016 0.00000 0.01339 0.01338 3.10130 D54 -2.42722 0.00005 0.00000 0.00203 0.00211 -2.42511 D55 3.09881 0.00008 0.00000 0.00794 0.00795 3.10676 D56 1.66818 0.00008 0.00000 0.00802 0.00775 1.67593 D57 2.43622 -0.00003 0.00000 -0.00334 -0.00351 2.43271 D58 0.87831 -0.00017 0.00000 -0.00719 -0.00688 0.87143 D59 -2.68011 -0.00030 0.00000 -0.01660 -0.01660 -2.69671 D60 -1.64619 -0.00035 0.00000 -0.01814 -0.01830 -1.66449 D61 -2.08031 -0.00059 0.00000 -0.02873 -0.02870 -2.10901 D62 1.43396 -0.00003 0.00000 -0.00294 -0.00294 1.43101 D63 2.46787 -0.00008 0.00000 -0.00448 -0.00464 2.46323 D64 2.03376 -0.00031 0.00000 -0.01507 -0.01504 2.01871 D65 3.13971 0.00016 0.00000 0.00957 0.00947 -3.13400 D66 -2.10956 0.00011 0.00000 0.00803 0.00777 -2.10179 D67 -2.54368 -0.00013 0.00000 -0.00256 -0.00263 -2.54630 D68 2.67433 0.00015 0.00000 0.00982 0.00980 2.68413 D69 -2.57494 0.00010 0.00000 0.00828 0.00810 -2.56684 D70 -3.00906 -0.00014 0.00000 -0.00231 -0.00230 -3.01136 D71 2.07538 0.00018 0.00000 -0.00045 -0.00059 2.07479 D72 -2.53940 -0.00024 0.00000 -0.00670 -0.00683 -2.54623 D73 -3.00829 -0.00019 0.00000 -0.00440 -0.00439 -3.01268 D74 -2.07022 -0.00074 0.00000 -0.03575 -0.03570 -2.10592 D75 2.04469 -0.00037 0.00000 -0.02057 -0.02052 2.02417 D76 3.14119 0.00012 0.00000 0.00901 0.00882 -3.13317 D77 2.67231 0.00017 0.00000 0.01130 0.01127 2.68357 D78 -2.67281 -0.00038 0.00000 -0.02005 -0.02005 -2.69286 D79 1.44210 -0.00001 0.00000 -0.00486 -0.00487 1.43723 D80 -2.10430 -0.00002 0.00000 0.00420 0.00388 -2.10041 D81 -2.57318 0.00003 0.00000 0.00650 0.00633 -2.56685 D82 -1.63511 -0.00052 0.00000 -0.02485 -0.02499 -1.66010 D83 2.47980 -0.00015 0.00000 -0.00967 -0.00981 2.46999 D84 1.98902 0.00035 0.00000 0.01502 0.01503 2.00405 D85 0.96396 -0.00045 0.00000 -0.02894 -0.02843 0.93553 D86 -0.50232 0.00027 0.00000 0.02162 0.02199 -0.48034 D87 -0.15653 0.00022 0.00000 0.02426 0.02424 -0.13228 D88 -1.33500 0.00130 0.00000 0.06999 0.07003 -1.26497 D89 1.54873 -0.00009 0.00000 0.00763 0.00799 1.55672 D90 -2.29317 -0.00104 0.00000 -0.04789 -0.04756 -2.34073 D91 -1.94737 -0.00108 0.00000 -0.04525 -0.04530 -1.99268 D92 -3.12585 0.00000 0.00000 0.00048 0.00049 -3.12537 D93 -0.24212 -0.00139 0.00000 -0.06188 -0.06155 -0.30368 D94 1.25240 0.00129 0.00000 0.06863 0.06825 1.32065 D95 1.59819 0.00125 0.00000 0.07128 0.07051 1.66870 D96 0.41971 0.00233 0.00000 0.11700 0.11630 0.53601 D97 -2.97974 0.00094 0.00000 0.05464 0.05426 -2.92548 D98 0.36774 -0.00002 0.00000 0.00518 0.00507 0.37281 D99 2.24262 0.00101 0.00000 0.05162 0.05128 2.29390 D100 -1.32436 -0.00115 0.00000 -0.05584 -0.05558 -1.37993 D101 -0.00501 0.00012 0.00000 0.01063 0.01045 0.00544 D102 1.86987 0.00115 0.00000 0.05707 0.05666 1.92653 D103 -1.69710 -0.00101 0.00000 -0.05039 -0.05020 -1.74730 D104 1.23965 -0.00126 0.00000 -0.05541 -0.05508 1.18457 D105 3.11453 -0.00023 0.00000 -0.00897 -0.00887 3.10566 D106 -0.45245 -0.00239 0.00000 -0.11643 -0.11573 -0.56818 D107 -1.64351 0.00014 0.00000 0.00703 0.00702 -1.63649 D108 0.23137 0.00117 0.00000 0.05347 0.05323 0.28460 D109 2.94758 -0.00099 0.00000 -0.05399 -0.05363 2.89395 Item Value Threshold Converged? Maximum Force 0.002417 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.077401 0.001800 NO RMS Displacement 0.012670 0.001200 NO Predicted change in Energy=-3.549865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739781 0.165338 -2.389828 2 6 0 1.927695 -0.545275 -2.443008 3 1 0 -0.161134 -0.269729 -2.783338 4 1 0 0.772855 1.237723 -2.425634 5 6 0 3.095429 -0.006010 -1.925610 6 1 0 1.882021 -1.606326 -2.612363 7 1 0 3.999039 -0.588913 -1.946878 8 1 0 3.246826 1.055752 -1.971640 9 6 0 0.334071 0.056526 -0.388226 10 6 0 1.481989 0.641363 0.120966 11 1 0 -0.595002 0.597191 -0.363253 12 1 0 0.232672 -1.011787 -0.353418 13 6 0 2.693048 -0.031674 0.080556 14 1 0 1.490586 1.706839 0.267511 15 1 0 3.577846 0.454259 0.451154 16 1 0 2.699724 -1.101570 0.166195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385258 0.000000 3 H 1.075073 2.134235 0.000000 4 H 1.073492 2.124391 1.809061 0.000000 5 C 2.407060 1.386402 3.377936 2.681650 0.000000 6 H 2.119676 1.075452 2.447490 3.058386 2.122499 7 H 3.374591 2.130380 4.255419 3.738191 1.075518 8 H 2.693138 2.127341 3.745657 2.521855 1.073488 9 C 2.045202 2.669069 2.467434 2.395576 3.161101 10 C 2.661120 2.860197 3.459036 2.709923 2.685285 11 H 2.464782 3.463324 2.607030 2.556312 4.052665 12 H 2.406189 2.730774 2.571040 3.105828 3.417420 13 C 3.155449 2.686620 4.050298 3.402865 2.046282 14 H 3.162497 3.551056 3.992829 2.826347 3.212344 15 H 4.026073 3.478253 4.996606 4.093616 2.468518 16 H 3.461169 2.777308 4.192400 3.987818 2.394261 6 7 8 9 10 6 H 0.000000 7 H 2.441263 0.000000 8 H 3.059391 1.808690 0.000000 9 C 3.179309 4.034598 3.462628 0.000000 10 C 3.561350 3.482111 2.768640 1.385289 0.000000 11 H 4.006198 5.001992 4.190087 1.075230 2.133146 12 H 2.859486 4.111382 3.997309 1.073679 2.125733 13 C 3.223213 2.475200 2.387608 2.406721 1.386101 14 H 4.407262 4.057873 2.919261 2.119210 1.075541 15 H 4.062876 2.648805 2.518194 3.374140 2.129941 16 H 2.940034 2.533005 3.086048 2.691632 2.126673 11 12 13 14 15 11 H 0.000000 12 H 1.809406 0.000000 13 C 3.376938 2.683729 0.000000 14 H 2.445171 3.059221 2.122097 0.000000 15 H 4.253980 3.739895 1.075333 2.441175 0.000000 16 H 3.744506 2.522778 1.073338 3.059320 1.809116 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 0.948228 -1.225260 -0.280523 2 6 0 1.401714 -0.045997 0.287482 3 1 0 1.236162 -2.169102 0.146137 4 1 0 0.748518 -1.251867 -1.334939 5 6 0 1.027039 1.180169 -0.240009 6 1 0 1.791761 -0.077478 1.289215 7 1 0 1.363218 2.083443 0.237294 8 1 0 0.863695 1.267077 -1.297432 9 6 0 -1.017459 -1.173607 0.281844 10 6 0 -1.398601 0.029279 -0.289840 11 1 0 -1.352909 -2.098863 -0.151159 12 1 0 -0.831710 -1.213974 1.338563 13 6 0 -0.960969 1.232122 0.242065 14 1 0 -1.775506 0.019397 -1.297130 15 1 0 -1.241789 2.152791 -0.237363 16 1 0 -0.801151 1.308335 1.300698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5963599 4.0200182 2.4766524 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 231.8361789063 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) = -231.618667671 A.U. after 14 cycles Convg = 0.2270D-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 -0.001207519 -0.001379674 0.004314787 2 6 0.001637227 0.001025918 -0.005865151 3 1 0.000162441 0.000151379 -0.000787008 4 1 -0.000580271 -0.000146547 -0.002605484 5 6 -0.001174494 -0.000622119 0.003952876 6 1 0.000130575 -0.000098062 0.000040238 7 1 0.000262964 0.000677428 -0.000415553 8 1 0.000923305 -0.000226382 -0.002066530 9 6 0.000864247 0.001808753 -0.004398811 10 6 -0.000881190 -0.001425339 0.006356659 11 1 -0.000169785 -0.000316942 0.000757649 12 1 -0.001167471 0.000357297 0.001677397 13 6 0.000843362 0.000900676 -0.004039765 14 1 0.000103630 0.000008486 0.000270552 15 1 0.000062913 -0.000750779 0.000777355 16 1 0.000190065 0.000035908 0.002030790 ------------------------------------------------------------------- Cartesian Forces: Max 0.006356659 RMS 0.001968888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001047875 RMS 0.000255813 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 --- -0.02599 0.00276 0.00593 0.00751 0.00786 Eigenvalues --- 0.00804 0.00980 0.01012 0.01156 0.01205 Eigenvalues --- 0.01243 0.01262 0.01298 0.01347 0.01485 Eigenvalues --- 0.01546 0.01580 0.01894 0.02082 0.02456 Eigenvalues --- 0.03091 0.03379 0.03529 0.04549 0.05568 Eigenvalues --- 0.05992 0.06112 0.07094 0.18416 0.22774 Eigenvalues --- 0.23600 0.26294 0.26519 0.27919 0.28504 Eigenvalues --- 0.28888 0.31329 0.31580 0.32024 0.33481 Eigenvalues --- 0.39032 0.39086 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R6 R22 1 0.30823 -0.30040 -0.20133 0.18694 -0.17621 R15 R7 R16 D1 D105 1 0.16912 0.14362 0.13782 0.13274 0.12693 RFO step: Lambda0=2.030461754D-07 Lambda=-1.11132516D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01062350 RMS(Int)= 0.00026674 Iteration 2 RMS(Cart)= 0.00013227 RMS(Int)= 0.00018729 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61776 0.00043 0.00000 0.00695 0.00722 2.62498 R2 2.03159 0.00005 0.00000 0.00108 0.00117 2.03276 R3 2.02861 -0.00004 0.00000 0.00167 0.00193 2.03054 R4 3.86487 -0.00048 0.00000 -0.04462 -0.04470 3.82017 R5 5.02879 0.00041 0.00000 0.01996 0.01955 5.04833 R6 4.65776 -0.00009 0.00000 -0.01087 -0.01092 4.64684 R7 4.54704 -0.00013 0.00000 -0.01982 -0.01976 4.52728 R8 2.61992 0.00027 0.00000 0.00551 0.00567 2.62559 R9 2.03231 0.00008 0.00000 0.00056 0.00056 2.03287 R10 5.04381 0.00026 0.00000 0.00593 0.00551 5.04932 R11 5.40499 0.00073 0.00000 0.03711 0.03713 5.44212 R12 5.16041 0.00070 0.00000 0.05661 0.05657 5.21698 R13 5.07698 0.00028 0.00000 -0.00597 -0.00597 5.07100 R14 5.24835 0.00070 0.00000 0.02385 0.02392 5.27227 R15 4.66278 -0.00002 0.00000 -0.01345 -0.01337 4.64941 R16 4.52698 0.00000 0.00000 -0.00339 -0.00340 4.52358 R17 5.12101 0.00105 0.00000 0.08972 0.08958 5.21060 R18 2.03243 0.00000 0.00000 0.00087 0.00090 2.03333 R19 2.02860 -0.00018 0.00000 0.00190 0.00211 2.03071 R20 5.07445 0.00021 0.00000 -0.00499 -0.00507 5.06938 R21 3.86691 -0.00041 0.00000 -0.04083 -0.04081 3.82610 R22 4.66482 -0.00005 0.00000 -0.01496 -0.01488 4.64994 R23 4.52450 0.00004 0.00000 -0.00039 -0.00044 4.52405 R24 4.67745 -0.00021 0.00000 -0.02658 -0.02651 4.65094 R25 5.23197 0.00074 0.00000 0.03555 0.03563 5.26760 R26 4.51193 0.00010 0.00000 0.00974 0.00963 4.52156 R27 2.61782 0.00030 0.00000 0.00681 0.00713 2.62494 R28 2.03189 0.00002 0.00000 0.00079 0.00094 2.03283 R29 2.02896 -0.00004 0.00000 0.00146 0.00162 2.03058 R30 2.61935 0.00030 0.00000 0.00617 0.00634 2.62569 R31 2.03248 0.00005 0.00000 0.00050 0.00050 2.03298 R32 2.03209 0.00001 0.00000 0.00122 0.00125 2.03333 R33 2.02832 -0.00007 0.00000 0.00209 0.00222 2.03053 A1 2.09090 -0.00001 0.00000 -0.00835 -0.00857 2.08233 A2 2.07688 -0.00010 0.00000 -0.00502 -0.00573 2.07115 A3 2.19671 0.00020 0.00000 0.02020 0.01986 2.21657 A4 2.00191 -0.00023 0.00000 -0.01498 -0.01577 1.98614 A5 2.28032 0.00022 0.00000 0.01250 0.01232 2.29263 A6 1.48875 0.00019 0.00000 0.02245 0.02245 1.51120 A7 1.50594 0.00019 0.00000 0.00197 0.00221 1.50816 A8 1.43950 0.00022 0.00000 0.00830 0.00859 1.44809 A9 2.12166 0.00025 0.00000 0.02135 0.02101 2.14267 A10 0.85520 0.00003 0.00000 -0.00187 -0.00187 0.85333 A11 0.86028 -0.00002 0.00000 -0.00080 -0.00086 0.85942 A12 0.76082 -0.00004 0.00000 -0.00070 -0.00085 0.75996 A13 2.10415 -0.00005 0.00000 -0.00278 -0.00335 2.10080 A14 2.06660 -0.00004 0.00000 -0.00260 -0.00253 2.06407 A15 1.68119 -0.00011 0.00000 -0.00623 -0.00648 1.67471 A16 1.88080 -0.00022 0.00000 -0.01449 -0.01467 1.86612 A17 2.06951 -0.00004 0.00000 -0.00464 -0.00476 2.06476 A18 1.69904 -0.00018 0.00000 -0.01594 -0.01599 1.68305 A19 1.87936 -0.00022 0.00000 -0.01442 -0.01458 1.86478 A20 1.89476 0.00005 0.00000 0.00771 0.00764 1.90240 A21 2.14584 -0.00006 0.00000 -0.00674 -0.00684 2.13900 A22 1.49632 0.00010 0.00000 0.01001 0.01004 1.50636 A23 1.92690 -0.00004 0.00000 -0.00938 -0.00942 1.91747 A24 1.53292 0.00002 0.00000 -0.00850 -0.00849 1.52443 A25 0.93211 0.00006 0.00000 0.00165 0.00157 0.93369 A26 1.03315 0.00002 0.00000 0.00195 0.00187 1.03501 A27 0.77874 -0.00009 0.00000 -0.00696 -0.00696 0.77177 A28 0.77309 -0.00010 0.00000 -0.00416 -0.00419 0.76890 A29 1.03645 0.00001 0.00000 -0.00038 -0.00045 1.03600 A30 0.95138 0.00002 0.00000 0.00168 0.00164 0.95302 A31 2.08227 -0.00002 0.00000 -0.00520 -0.00545 2.07682 A32 2.08003 -0.00011 0.00000 -0.00427 -0.00478 2.07525 A33 2.20987 0.00023 0.00000 0.01432 0.01421 2.22408 A34 2.00063 -0.00020 0.00000 -0.01369 -0.01401 1.98662 A35 2.27909 0.00012 0.00000 0.00687 0.00684 2.28593 A36 1.52668 0.00002 0.00000 -0.00044 -0.00033 1.52636 A37 1.47880 0.00013 0.00000 0.00840 0.00842 1.48723 A38 1.39926 0.00033 0.00000 0.02692 0.02692 1.42618 A39 2.10988 0.00028 0.00000 0.02574 0.02570 2.13558 A40 0.84819 0.00005 0.00000 0.00167 0.00160 0.84979 A41 0.85680 -0.00002 0.00000 0.00131 0.00127 0.85807 A42 0.76182 -0.00006 0.00000 -0.00159 -0.00167 0.76014 A43 0.85361 0.00007 0.00000 -0.00019 -0.00015 0.85346 A44 0.85934 0.00002 0.00000 -0.00006 -0.00010 0.85925 A45 2.27466 0.00024 0.00000 0.01634 0.01621 2.29087 A46 0.76179 -0.00006 0.00000 -0.00176 -0.00193 0.75986 A47 2.18821 0.00031 0.00000 0.02777 0.02746 2.21567 A48 1.48631 0.00016 0.00000 0.02371 0.02364 1.50995 A49 1.45146 0.00014 0.00000 -0.00108 -0.00086 1.45060 A50 1.50082 0.00017 0.00000 0.00500 0.00530 1.50612 A51 2.13587 0.00015 0.00000 0.00987 0.00947 2.14534 A52 2.08885 0.00001 0.00000 -0.00773 -0.00817 2.08068 A53 2.07877 -0.00013 0.00000 -0.00586 -0.00645 2.07233 A54 2.00200 -0.00023 0.00000 -0.01465 -0.01534 1.98666 A55 0.93398 0.00006 0.00000 0.00015 0.00010 0.93408 A56 1.03728 -0.00002 0.00000 -0.00133 -0.00139 1.03589 A57 1.70048 -0.00013 0.00000 -0.01681 -0.01677 1.68371 A58 1.88388 0.00008 0.00000 0.01601 0.01587 1.89975 A59 0.78083 -0.00009 0.00000 -0.00890 -0.00891 0.77192 A60 0.77448 -0.00012 0.00000 -0.00526 -0.00529 0.76919 A61 2.13163 0.00001 0.00000 0.00419 0.00409 2.13572 A62 1.04034 0.00000 0.00000 -0.00366 -0.00373 1.03661 A63 0.95647 -0.00001 0.00000 -0.00259 -0.00261 0.95386 A64 1.88398 -0.00021 0.00000 -0.01795 -0.01807 1.86592 A65 1.48281 0.00015 0.00000 0.02052 0.02050 1.50331 A66 1.68703 -0.00016 0.00000 -0.01167 -0.01194 1.67509 A67 1.91545 0.00002 0.00000 -0.00026 -0.00033 1.91511 A68 1.88976 -0.00031 0.00000 -0.02229 -0.02250 1.86726 A69 1.52039 0.00010 0.00000 0.00125 0.00130 1.52169 A70 2.10400 -0.00001 0.00000 -0.00300 -0.00372 2.10028 A71 2.06568 -0.00006 0.00000 -0.00202 -0.00183 2.06386 A72 2.06918 -0.00006 0.00000 -0.00418 -0.00417 2.06501 A73 0.84716 0.00003 0.00000 0.00255 0.00252 0.84968 A74 0.85766 -0.00005 0.00000 0.00043 0.00037 0.85802 A75 2.27117 0.00020 0.00000 0.01379 0.01379 2.28496 A76 0.76139 -0.00007 0.00000 -0.00115 -0.00125 0.76015 A77 2.20706 0.00020 0.00000 0.01612 0.01603 2.22309 A78 1.52066 0.00010 0.00000 0.00510 0.00522 1.52588 A79 1.40774 0.00026 0.00000 0.02025 0.02023 1.42797 A80 1.47019 0.00024 0.00000 0.01589 0.01595 1.48614 A81 2.11896 0.00019 0.00000 0.01862 0.01853 2.13749 A82 2.08224 0.00001 0.00000 -0.00564 -0.00605 2.07619 A83 2.07958 -0.00013 0.00000 -0.00377 -0.00417 2.07541 A84 2.00185 -0.00021 0.00000 -0.01439 -0.01471 1.98713 D1 -3.12785 0.00004 0.00000 0.01049 0.01064 -3.11721 D2 -0.30114 -0.00044 0.00000 -0.02607 -0.02592 -0.32706 D3 -2.34850 -0.00030 0.00000 -0.00955 -0.00933 -2.35783 D4 -2.00034 -0.00032 0.00000 -0.00632 -0.00628 -2.00662 D5 0.53343 0.00085 0.00000 0.07492 0.07485 0.60828 D6 -2.92305 0.00037 0.00000 0.03837 0.03828 -2.88477 D7 1.31278 0.00051 0.00000 0.05488 0.05488 1.36765 D8 1.66094 0.00049 0.00000 0.05812 0.05793 1.71887 D9 -1.25502 0.00048 0.00000 0.05267 0.05287 -1.20215 D10 1.57169 0.00000 0.00000 0.01612 0.01630 1.58799 D11 -0.47567 0.00013 0.00000 0.03264 0.03289 -0.44278 D12 -0.12751 0.00012 0.00000 0.03587 0.03594 -0.09156 D13 2.57413 0.00003 0.00000 -0.00877 -0.00883 2.56530 D14 3.03330 -0.00005 0.00000 -0.00988 -0.00997 3.02333 D15 2.19676 0.00012 0.00000 -0.01339 -0.01326 2.18350 D16 -1.93458 0.00002 0.00000 -0.02009 -0.02014 -1.95472 D17 3.04845 0.00008 0.00000 0.02540 0.02532 3.07377 D18 -2.77557 0.00000 0.00000 0.02428 0.02418 -2.75138 D19 2.67108 0.00017 0.00000 0.02078 0.02089 2.69197 D20 -1.46026 0.00007 0.00000 0.01408 0.01401 -1.44625 D21 2.02223 0.00015 0.00000 0.02510 0.02520 2.04743 D22 2.48140 0.00006 0.00000 0.02398 0.02406 2.50546 D23 1.64486 0.00024 0.00000 0.02048 0.02077 1.66562 D24 -2.48648 0.00013 0.00000 0.01378 0.01389 -2.47259 D25 3.10491 -0.00008 0.00000 -0.00631 -0.00636 3.09856 D26 -0.57082 -0.00083 0.00000 -0.05778 -0.05766 -0.62848 D27 1.17217 -0.00029 0.00000 -0.01302 -0.01288 1.15929 D28 0.27872 0.00039 0.00000 0.02994 0.02983 0.30855 D29 2.88618 -0.00035 0.00000 -0.02153 -0.02147 2.86470 D30 -1.65402 0.00018 0.00000 0.02323 0.02331 -1.63071 D31 2.30035 0.00032 0.00000 0.02674 0.02661 2.32695 D32 -1.37539 -0.00043 0.00000 -0.02473 -0.02469 -1.40008 D33 0.36760 0.00011 0.00000 0.02002 0.02009 0.38769 D34 1.93429 0.00037 0.00000 0.03194 0.03178 1.96607 D35 -1.74144 -0.00038 0.00000 -0.01953 -0.01952 -1.76096 D36 0.00155 0.00016 0.00000 0.02523 0.02526 0.02681 D37 2.67269 0.00012 0.00000 0.01939 0.01943 2.69212 D38 1.64386 0.00025 0.00000 0.02175 0.02204 1.66590 D39 2.19315 0.00014 0.00000 -0.01151 -0.01137 2.18178 D40 -1.45491 0.00001 0.00000 0.00931 0.00916 -1.44575 D41 -2.48374 0.00014 0.00000 0.01167 0.01176 -2.47198 D42 -1.93445 0.00003 0.00000 -0.02158 -0.02165 -1.95610 D43 3.04722 0.00008 0.00000 0.02612 0.02598 3.07319 D44 2.01839 0.00020 0.00000 0.02848 0.02858 2.04697 D45 2.56768 0.00009 0.00000 -0.00478 -0.00483 2.56285 D46 -2.77641 0.00001 0.00000 0.02452 0.02437 -2.75203 D47 2.47795 0.00013 0.00000 0.02688 0.02698 2.50493 D48 3.02724 0.00002 0.00000 -0.00638 -0.00643 3.02081 D49 -2.42232 0.00007 0.00000 0.00079 0.00091 -2.42141 D50 2.43004 -0.00010 0.00000 -0.00740 -0.00739 2.42265 D51 -3.09637 -0.00011 0.00000 -0.02388 -0.02385 -3.12021 D52 -1.75106 0.00028 0.00000 0.02834 0.02844 -1.72262 D53 3.10130 0.00011 0.00000 0.02016 0.02015 3.12145 D54 -2.42511 0.00010 0.00000 0.00368 0.00369 -2.42142 D55 3.10676 0.00007 0.00000 0.01571 0.01573 3.12249 D56 1.67593 -0.00010 0.00000 0.00752 0.00743 1.68336 D57 2.43271 -0.00011 0.00000 -0.00896 -0.00903 2.42368 D58 0.87143 0.00000 0.00000 0.01189 0.01190 0.88333 D59 -2.69671 -0.00012 0.00000 -0.01035 -0.01017 -2.70688 D60 -1.66449 -0.00022 0.00000 -0.01343 -0.01333 -1.67782 D61 -2.10901 -0.00027 0.00000 -0.02648 -0.02636 -2.13537 D62 1.43101 0.00000 0.00000 -0.00062 -0.00055 1.43047 D63 2.46323 -0.00010 0.00000 -0.00370 -0.00371 2.45952 D64 2.01871 -0.00016 0.00000 -0.01674 -0.01673 2.00198 D65 -3.13400 0.00010 0.00000 0.01616 0.01610 -3.11791 D66 -2.10179 0.00000 0.00000 0.01308 0.01293 -2.08885 D67 -2.54630 -0.00006 0.00000 0.00004 -0.00009 -2.54640 D68 2.68413 0.00016 0.00000 0.01917 0.01916 2.70329 D69 -2.56684 0.00006 0.00000 0.01609 0.01600 -2.55084 D70 -3.01136 0.00000 0.00000 0.00305 0.00297 -3.00838 D71 2.07479 -0.00008 0.00000 -0.02090 -0.02093 2.05386 D72 -2.54623 -0.00008 0.00000 -0.00085 -0.00098 -2.54722 D73 -3.01268 0.00001 0.00000 0.00324 0.00324 -3.00944 D74 -2.10592 -0.00032 0.00000 -0.02969 -0.02952 -2.13545 D75 2.02417 -0.00017 0.00000 -0.02140 -0.02137 2.00279 D76 -3.13317 0.00007 0.00000 0.01553 0.01542 -3.11775 D77 2.68357 0.00015 0.00000 0.01963 0.01964 2.70322 D78 -2.69286 -0.00018 0.00000 -0.01330 -0.01312 -2.70598 D79 1.43723 -0.00003 0.00000 -0.00502 -0.00497 1.43226 D80 -2.10041 -0.00004 0.00000 0.01181 0.01164 -2.08878 D81 -2.56685 0.00004 0.00000 0.01591 0.01586 -2.55100 D82 -1.66010 -0.00028 0.00000 -0.01703 -0.01690 -1.67701 D83 2.46999 -0.00014 0.00000 -0.00874 -0.00875 2.46123 D84 2.00405 0.00008 0.00000 0.01109 0.01108 2.01513 D85 0.93553 -0.00014 0.00000 -0.01952 -0.01938 0.91615 D86 -0.48034 0.00016 0.00000 0.03496 0.03537 -0.44497 D87 -0.13228 0.00013 0.00000 0.03839 0.03855 -0.09374 D88 -1.26497 0.00053 0.00000 0.05907 0.05941 -1.20556 D89 1.55672 0.00005 0.00000 0.02610 0.02642 1.58313 D90 -2.34073 -0.00034 0.00000 -0.01519 -0.01497 -2.35571 D91 -1.99268 -0.00037 0.00000 -0.01176 -0.01180 -2.00447 D92 -3.12537 0.00003 0.00000 0.00892 0.00907 -3.11629 D93 -0.30368 -0.00045 0.00000 -0.02405 -0.02393 -0.32760 D94 1.32065 0.00048 0.00000 0.04888 0.04887 1.36951 D95 1.66870 0.00045 0.00000 0.05231 0.05205 1.72075 D96 0.53601 0.00085 0.00000 0.07299 0.07291 0.60893 D97 -2.92548 0.00037 0.00000 0.04002 0.03992 -2.88557 D98 0.37281 0.00002 0.00000 0.01626 0.01629 0.38910 D99 2.29390 0.00036 0.00000 0.03237 0.03219 2.32609 D100 -1.37993 -0.00038 0.00000 -0.02078 -0.02076 -1.40070 D101 0.00544 0.00008 0.00000 0.02253 0.02254 0.02798 D102 1.92653 0.00041 0.00000 0.03865 0.03844 1.96497 D103 -1.74730 -0.00032 0.00000 -0.01450 -0.01451 -1.76182 D104 1.18457 -0.00044 0.00000 -0.02291 -0.02276 1.16181 D105 3.10566 -0.00010 0.00000 -0.00679 -0.00686 3.09881 D106 -0.56818 -0.00084 0.00000 -0.05994 -0.05981 -0.62798 D107 -1.63649 0.00004 0.00000 0.00974 0.00984 -1.62665 D108 0.28460 0.00038 0.00000 0.02585 0.02574 0.31034 D109 2.89395 -0.00036 0.00000 -0.02730 -0.02721 2.86674 Item Value Threshold Converged? Maximum Force 0.001048 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.058678 0.001800 NO RMS Displacement 0.010605 0.001200 NO Predicted change in Energy=-6.156690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732657 0.152978 -2.381600 2 6 0 1.933297 -0.541936 -2.453014 3 1 0 -0.159279 -0.294189 -2.783600 4 1 0 0.752097 1.224690 -2.456685 5 6 0 3.092935 0.002304 -1.914973 6 1 0 1.897933 -1.604149 -2.619414 7 1 0 4.002207 -0.572122 -1.946900 8 1 0 3.247501 1.063714 -1.980517 9 6 0 0.335116 0.070836 -0.401228 10 6 0 1.484289 0.636903 0.135855 11 1 0 -0.588855 0.620257 -0.361215 12 1 0 0.209275 -0.994820 -0.344897 13 6 0 2.696373 -0.039198 0.070064 14 1 0 1.501356 1.700725 0.295068 15 1 0 3.580128 0.436873 0.457484 16 1 0 2.700414 -1.109161 0.168758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389079 0.000000 3 H 1.075692 2.132966 0.000000 4 H 1.074515 2.125139 1.801243 0.000000 5 C 2.410675 1.389404 3.379248 2.695775 0.000000 6 H 2.121772 1.075749 2.444397 3.056428 2.122488 7 H 3.377083 2.130129 4.253855 3.748550 1.075992 8 H 2.704578 2.128026 3.754330 2.545523 1.074606 9 C 2.021549 2.671984 2.460360 2.393775 3.146695 10 C 2.671463 2.879846 3.477279 2.757329 2.682602 11 H 2.459004 3.476718 2.624633 2.560173 4.043712 12 H 2.395731 2.760709 2.563980 3.111355 3.431456 13 C 3.147025 2.683459 4.045141 3.429589 2.024686 14 H 3.186058 3.573242 4.026858 2.891390 3.209679 15 H 4.031016 3.484411 5.002225 4.136520 2.460643 16 H 3.459680 2.789964 4.190280 4.016933 2.394027 6 7 8 9 10 6 H 0.000000 7 H 2.438303 0.000000 8 H 3.057289 1.801852 0.000000 9 C 3.188781 4.031136 3.458605 0.000000 10 C 3.575601 3.484182 2.787492 1.389061 0.000000 11 H 4.028841 5.001401 4.187651 1.075726 2.131967 12 H 2.897633 4.139012 4.017914 1.074538 2.125866 13 C 3.212455 2.461169 2.392705 2.410344 1.389456 14 H 4.424214 4.055430 2.938212 2.121670 1.075805 15 H 4.057444 2.641455 2.539177 3.376607 2.129789 16 H 2.943279 2.541473 3.104846 2.704055 2.128094 11 12 13 14 15 11 H 0.000000 12 H 1.801597 0.000000 13 C 3.378403 2.696491 0.000000 14 H 2.442765 3.056958 2.122740 0.000000 15 H 4.252566 3.749162 1.075994 2.438237 0.000000 16 H 3.753805 2.546113 1.074513 3.057639 1.802077 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 0.976115 -1.202772 -0.266733 2 6 0 1.412724 -0.002647 0.279723 3 1 0 1.303996 -2.129964 0.169069 4 1 0 0.811076 -1.256537 -1.327136 5 6 0 0.980022 1.207823 -0.247512 6 1 0 1.804241 -0.011713 1.281654 7 1 0 1.300244 2.123610 0.217838 8 1 0 0.832039 1.288834 -1.308793 9 6 0 -0.973607 -1.204633 0.267345 10 6 0 -1.412138 -0.005787 -0.280329 11 1 0 -1.298568 -2.131895 -0.170573 12 1 0 -0.810765 -1.259056 1.328077 13 6 0 -0.983115 1.205614 0.247911 14 1 0 -1.800363 -0.016122 -1.283590 15 1 0 -1.304954 2.120399 -0.218298 16 1 0 -0.836943 1.286853 1.309330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5939848 4.0280877 2.4722335 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 231.7398555824 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) = -231.619279849 A.U. after 12 cycles Convg = 0.4202D-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 -0.000061332 0.000497632 0.000447801 2 6 0.000570733 0.000340693 -0.000037935 3 1 -0.000022803 -0.000461633 0.000176761 4 1 -0.000249942 -0.000205381 -0.000264567 5 6 -0.000146798 0.000046455 -0.000078051 6 1 0.000033571 -0.000014772 -0.000038026 7 1 0.000015090 0.000052115 0.000028199 8 1 -0.000141280 -0.000297643 0.000008533 9 6 -0.000133779 -0.000158813 -0.000430517 10 6 0.000537112 -0.000718226 0.000198354 11 1 0.000006377 0.000315256 -0.000159274 12 1 -0.000220769 0.000268853 0.000099766 13 6 -0.000196432 0.000265357 0.000046419 14 1 0.000029673 -0.000054468 0.000121196 15 1 0.000068935 -0.000125190 -0.000030506 16 1 -0.000088357 0.000249764 -0.000088152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718226 RMS 0.000250689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000231826 RMS 0.000056270 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 --- -0.02588 0.00230 0.00592 0.00741 0.00778 Eigenvalues --- 0.00801 0.00969 0.01010 0.01150 0.01203 Eigenvalues --- 0.01237 0.01256 0.01293 0.01344 0.01527 Eigenvalues --- 0.01563 0.01586 0.01887 0.02077 0.02447 Eigenvalues --- 0.03078 0.03364 0.03513 0.04526 0.05511 Eigenvalues --- 0.05911 0.06044 0.06981 0.18316 0.22698 Eigenvalues --- 0.23537 0.26225 0.26466 0.27724 0.28443 Eigenvalues --- 0.28775 0.31277 0.31512 0.31924 0.33420 Eigenvalues --- 0.39031 0.39083 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R6 R22 1 -0.31255 0.29922 0.19967 -0.18812 0.17526 R15 R7 R16 D1 D105 1 -0.17048 -0.14590 -0.13959 -0.13085 -0.12542 RFO step: Lambda0=1.961180664D-06 Lambda=-6.65601451D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00668606 RMS(Int)= 0.00006753 Iteration 2 RMS(Cart)= 0.00003328 RMS(Int)= 0.00003914 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62498 0.00012 0.00000 0.00094 0.00105 2.62603 R2 2.03276 0.00015 0.00000 0.00020 0.00024 2.03300 R3 2.03054 -0.00013 0.00000 -0.00035 -0.00033 2.03021 R4 3.82017 -0.00009 0.00000 -0.00438 -0.00441 3.81577 R5 5.04833 -0.00001 0.00000 0.00660 0.00651 5.05484 R6 4.64684 -0.00005 0.00000 -0.00531 -0.00530 4.64155 R7 4.52728 -0.00007 0.00000 -0.00600 -0.00597 4.52130 R8 2.62559 -0.00015 0.00000 0.00028 0.00033 2.62592 R9 2.03287 0.00002 0.00000 0.00023 0.00023 2.03310 R10 5.04932 0.00002 0.00000 0.00624 0.00614 5.05546 R11 5.44212 -0.00005 0.00000 -0.00083 -0.00084 5.44128 R12 5.21698 0.00010 0.00000 0.02375 0.02371 5.24070 R13 5.07100 -0.00004 0.00000 -0.00887 -0.00889 5.06212 R14 5.27227 -0.00010 0.00000 -0.01593 -0.01595 5.25632 R15 4.64941 -0.00007 0.00000 -0.00772 -0.00769 4.64171 R16 4.52358 -0.00005 0.00000 -0.00329 -0.00327 4.52031 R17 5.21060 0.00014 0.00000 0.02859 0.02855 5.23914 R18 2.03333 -0.00003 0.00000 0.00013 0.00013 2.03346 R19 2.03071 -0.00023 0.00000 -0.00049 -0.00049 2.03023 R20 5.06938 -0.00005 0.00000 -0.00763 -0.00766 5.06173 R21 3.82610 0.00006 0.00000 -0.00606 -0.00605 3.82005 R22 4.64994 0.00002 0.00000 -0.00609 -0.00606 4.64388 R23 4.52405 -0.00004 0.00000 -0.00185 -0.00183 4.52222 R24 4.65094 0.00003 0.00000 -0.00681 -0.00679 4.64415 R25 5.26760 -0.00008 0.00000 -0.01176 -0.01178 5.25582 R26 4.52156 -0.00004 0.00000 0.00072 0.00073 4.52229 R27 2.62494 0.00012 0.00000 0.00078 0.00088 2.62582 R28 2.03283 0.00014 0.00000 0.00006 0.00011 2.03293 R29 2.03058 -0.00014 0.00000 -0.00022 -0.00021 2.03037 R30 2.62569 -0.00021 0.00000 0.00010 0.00015 2.62584 R31 2.03298 -0.00004 0.00000 0.00016 0.00016 2.03314 R32 2.03333 -0.00002 0.00000 0.00006 0.00006 2.03339 R33 2.03053 -0.00018 0.00000 -0.00032 -0.00032 2.03021 A1 2.08233 -0.00002 0.00000 -0.00348 -0.00350 2.07883 A2 2.07115 0.00002 0.00000 0.00260 0.00263 2.07378 A3 2.21657 0.00005 0.00000 0.00535 0.00519 2.22177 A4 1.98614 -0.00002 0.00000 -0.00078 -0.00079 1.98535 A5 2.29263 -0.00002 0.00000 -0.00368 -0.00379 2.28885 A6 1.51120 -0.00003 0.00000 0.00537 0.00547 1.51667 A7 1.50816 -0.00006 0.00000 -0.01160 -0.01154 1.49661 A8 1.44809 0.00000 0.00000 -0.00849 -0.00843 1.43966 A9 2.14267 0.00002 0.00000 -0.00021 -0.00036 2.14231 A10 0.85333 0.00006 0.00000 -0.00063 -0.00060 0.85273 A11 0.85942 0.00000 0.00000 0.00010 0.00014 0.85956 A12 0.75996 0.00001 0.00000 0.00059 0.00059 0.76056 A13 2.10080 0.00002 0.00000 0.00183 0.00178 2.10258 A14 2.06407 -0.00001 0.00000 -0.00114 -0.00110 2.06297 A15 1.67471 -0.00003 0.00000 0.00312 0.00307 1.67778 A16 1.86612 -0.00006 0.00000 -0.00004 -0.00011 1.86602 A17 2.06476 -0.00002 0.00000 -0.00179 -0.00179 2.06297 A18 1.68305 0.00003 0.00000 -0.00247 -0.00250 1.68056 A19 1.86478 0.00003 0.00000 0.00133 0.00127 1.86605 A20 1.90240 -0.00002 0.00000 0.00482 0.00481 1.90721 A21 2.13900 -0.00003 0.00000 -0.00177 -0.00178 2.13722 A22 1.50636 0.00001 0.00000 0.00598 0.00600 1.51236 A23 1.91747 -0.00001 0.00000 -0.00644 -0.00645 1.91103 A24 1.52443 0.00001 0.00000 -0.00735 -0.00735 1.51707 A25 0.93369 0.00000 0.00000 0.00117 0.00118 0.93487 A26 1.03501 -0.00002 0.00000 0.00243 0.00244 1.03746 A27 0.77177 -0.00001 0.00000 -0.00110 -0.00108 0.77070 A28 0.76890 -0.00007 0.00000 0.00115 0.00116 0.77006 A29 1.03600 0.00000 0.00000 0.00136 0.00138 1.03738 A30 0.95302 0.00000 0.00000 0.00311 0.00312 0.95614 A31 2.07682 0.00001 0.00000 -0.00003 -0.00003 2.07679 A32 2.07525 -0.00004 0.00000 0.00004 0.00005 2.07530 A33 2.22408 0.00000 0.00000 -0.00097 -0.00104 2.22305 A34 1.98662 0.00002 0.00000 -0.00043 -0.00042 1.98619 A35 2.28593 -0.00005 0.00000 0.00059 0.00057 2.28650 A36 1.52636 -0.00002 0.00000 -0.00509 -0.00507 1.52129 A37 1.48723 0.00003 0.00000 0.00297 0.00299 1.49022 A38 1.42618 0.00004 0.00000 0.00707 0.00709 1.43328 A39 2.13558 -0.00002 0.00000 0.00460 0.00457 2.14015 A40 0.84979 -0.00003 0.00000 0.00146 0.00147 0.85125 A41 0.85807 -0.00008 0.00000 0.00105 0.00106 0.85914 A42 0.76014 -0.00004 0.00000 0.00046 0.00046 0.76060 A43 0.85346 0.00005 0.00000 -0.00081 -0.00078 0.85267 A44 0.85925 0.00001 0.00000 0.00031 0.00035 0.85960 A45 2.29087 -0.00001 0.00000 -0.00208 -0.00216 2.28871 A46 0.75986 0.00001 0.00000 0.00076 0.00076 0.76062 A47 2.21567 0.00004 0.00000 0.00602 0.00584 2.22151 A48 1.50995 -0.00002 0.00000 0.00655 0.00664 1.51660 A49 1.45060 -0.00001 0.00000 -0.01048 -0.01043 1.44017 A50 1.50612 -0.00005 0.00000 -0.00970 -0.00965 1.49647 A51 2.14534 0.00002 0.00000 -0.00226 -0.00240 2.14294 A52 2.08068 0.00003 0.00000 -0.00174 -0.00175 2.07892 A53 2.07233 -0.00003 0.00000 0.00130 0.00134 2.07366 A54 1.98666 -0.00001 0.00000 -0.00138 -0.00140 1.98526 A55 0.93408 0.00000 0.00000 0.00088 0.00090 0.93498 A56 1.03589 -0.00003 0.00000 0.00163 0.00164 1.03753 A57 1.68371 0.00004 0.00000 -0.00294 -0.00295 1.68076 A58 1.89975 -0.00001 0.00000 0.00719 0.00717 1.90692 A59 0.77192 0.00000 0.00000 -0.00110 -0.00108 0.77084 A60 0.76919 -0.00007 0.00000 0.00085 0.00086 0.77005 A61 2.13572 -0.00001 0.00000 0.00115 0.00113 2.13684 A62 1.03661 0.00001 0.00000 0.00099 0.00101 1.03762 A63 0.95386 0.00000 0.00000 0.00242 0.00243 0.95630 A64 1.86592 0.00003 0.00000 0.00054 0.00049 1.86640 A65 1.50331 0.00002 0.00000 0.00866 0.00868 1.51199 A66 1.67509 0.00000 0.00000 0.00302 0.00295 1.67804 A67 1.91511 -0.00001 0.00000 -0.00439 -0.00440 1.91071 A68 1.86726 -0.00006 0.00000 -0.00091 -0.00099 1.86628 A69 1.52169 0.00003 0.00000 -0.00498 -0.00497 1.51672 A70 2.10028 0.00006 0.00000 0.00249 0.00243 2.10271 A71 2.06386 -0.00003 0.00000 -0.00096 -0.00092 2.06294 A72 2.06501 -0.00004 0.00000 -0.00213 -0.00212 2.06289 A73 0.84968 -0.00003 0.00000 0.00158 0.00159 0.85127 A74 0.85802 -0.00008 0.00000 0.00101 0.00102 0.85904 A75 2.28496 -0.00004 0.00000 0.00136 0.00134 2.28631 A76 0.76015 -0.00005 0.00000 0.00041 0.00040 0.76055 A77 2.22309 0.00001 0.00000 -0.00017 -0.00023 2.22286 A78 1.52588 -0.00002 0.00000 -0.00473 -0.00471 1.52117 A79 1.42797 0.00002 0.00000 0.00530 0.00532 1.43329 A80 1.48614 0.00004 0.00000 0.00389 0.00391 1.49005 A81 2.13749 -0.00005 0.00000 0.00265 0.00262 2.14011 A82 2.07619 0.00004 0.00000 0.00043 0.00043 2.07661 A83 2.07541 -0.00005 0.00000 0.00011 0.00013 2.07553 A84 1.98713 0.00000 0.00000 -0.00080 -0.00080 1.98634 D1 -3.11721 0.00005 0.00000 0.01102 0.01107 -3.10614 D2 -0.32706 0.00002 0.00000 0.00717 0.00719 -0.31988 D3 -2.35783 0.00006 0.00000 0.01328 0.01333 -2.34450 D4 -2.00662 0.00004 0.00000 0.01638 0.01641 -1.99021 D5 0.60828 0.00008 0.00000 0.01433 0.01437 0.62265 D6 -2.88477 0.00005 0.00000 0.01048 0.01049 -2.87428 D7 1.36765 0.00009 0.00000 0.01660 0.01663 1.38429 D8 1.71887 0.00007 0.00000 0.01969 0.01971 1.73857 D9 -1.20215 0.00002 0.00000 0.02035 0.02041 -1.18175 D10 1.58799 -0.00001 0.00000 0.01650 0.01652 1.60451 D11 -0.44278 0.00003 0.00000 0.02261 0.02267 -0.42011 D12 -0.09156 0.00001 0.00000 0.02571 0.02574 -0.06582 D13 2.56530 -0.00009 0.00000 -0.01094 -0.01091 2.55439 D14 3.02333 -0.00013 0.00000 -0.01065 -0.01062 3.01271 D15 2.18350 -0.00008 0.00000 -0.02001 -0.01995 2.16354 D16 -1.95472 -0.00011 0.00000 -0.02123 -0.02119 -1.97591 D17 3.07377 0.00005 0.00000 0.01882 0.01879 3.09256 D18 -2.75138 0.00002 0.00000 0.01911 0.01908 -2.73231 D19 2.69197 0.00006 0.00000 0.00975 0.00975 2.70171 D20 -1.44625 0.00004 0.00000 0.00853 0.00851 -1.43774 D21 2.04743 0.00007 0.00000 0.01774 0.01773 2.06516 D22 2.50546 0.00003 0.00000 0.01803 0.01802 2.52348 D23 1.66562 0.00008 0.00000 0.00867 0.00869 1.67432 D24 -2.47259 0.00006 0.00000 0.00745 0.00745 -2.46514 D25 3.09856 -0.00004 0.00000 0.00129 0.00126 3.09982 D26 -0.62848 -0.00004 0.00000 0.00039 0.00038 -0.62809 D27 1.15929 -0.00002 0.00000 0.01003 0.01002 1.16931 D28 0.30855 -0.00001 0.00000 0.00501 0.00501 0.31356 D29 2.86470 -0.00001 0.00000 0.00411 0.00413 2.86883 D30 -1.63071 0.00001 0.00000 0.01375 0.01376 -1.61695 D31 2.32695 -0.00001 0.00000 0.00850 0.00846 2.33542 D32 -1.40008 -0.00002 0.00000 0.00760 0.00758 -1.39250 D33 0.38769 0.00000 0.00000 0.01724 0.01722 0.40491 D34 1.96607 0.00002 0.00000 0.01224 0.01223 1.97830 D35 -1.76096 0.00002 0.00000 0.01134 0.01135 -1.74961 D36 0.02681 0.00004 0.00000 0.02098 0.02099 0.04779 D37 2.69212 0.00005 0.00000 0.00972 0.00972 2.70184 D38 1.66590 0.00006 0.00000 0.00842 0.00844 1.67434 D39 2.18178 -0.00006 0.00000 -0.01817 -0.01813 2.16365 D40 -1.44575 0.00004 0.00000 0.00825 0.00823 -1.43752 D41 -2.47198 0.00005 0.00000 0.00695 0.00695 -2.46503 D42 -1.95610 -0.00007 0.00000 -0.01964 -0.01962 -1.97572 D43 3.07319 0.00004 0.00000 0.01944 0.01941 3.09260 D44 2.04697 0.00006 0.00000 0.01813 0.01813 2.06510 D45 2.56285 -0.00006 0.00000 -0.00846 -0.00844 2.55441 D46 -2.75203 0.00002 0.00000 0.01977 0.01974 -2.73230 D47 2.50493 0.00003 0.00000 0.01846 0.01846 2.52339 D48 3.02081 -0.00009 0.00000 -0.00813 -0.00811 3.01269 D49 -2.42141 0.00005 0.00000 0.00159 0.00159 -2.41982 D50 2.42265 -0.00001 0.00000 -0.00275 -0.00274 2.41991 D51 -3.12021 -0.00005 0.00000 -0.01610 -0.01610 -3.13631 D52 -1.72262 0.00014 0.00000 0.01909 0.01907 -1.70355 D53 3.12145 0.00009 0.00000 0.01475 0.01474 3.13619 D54 -2.42142 0.00005 0.00000 0.00140 0.00139 -2.42004 D55 3.12249 0.00007 0.00000 0.01385 0.01385 3.13633 D56 1.68336 0.00002 0.00000 0.00952 0.00951 1.69288 D57 2.42368 -0.00002 0.00000 -0.00383 -0.00384 2.41984 D58 0.88333 0.00002 0.00000 0.01401 0.01400 0.89733 D59 -2.70688 -0.00003 0.00000 0.00044 0.00046 -2.70642 D60 -1.67782 -0.00004 0.00000 -0.00025 -0.00024 -1.67806 D61 -2.13537 -0.00007 0.00000 -0.01431 -0.01429 -2.14966 D62 1.43047 -0.00001 0.00000 0.00247 0.00249 1.43295 D63 2.45952 -0.00002 0.00000 0.00178 0.00178 2.46130 D64 2.00198 -0.00005 0.00000 -0.01228 -0.01227 1.98971 D65 -3.11791 -0.00002 0.00000 0.01331 0.01329 -3.10462 D66 -2.08885 -0.00003 0.00000 0.01262 0.01259 -2.07627 D67 -2.54640 -0.00006 0.00000 -0.00144 -0.00146 -2.54786 D68 2.70329 0.00002 0.00000 0.01564 0.01563 2.71892 D69 -2.55084 0.00001 0.00000 0.01495 0.01493 -2.53591 D70 -3.00838 -0.00002 0.00000 0.00090 0.00088 -3.00751 D71 2.05386 -0.00011 0.00000 -0.01866 -0.01863 2.03523 D72 -2.54722 -0.00003 0.00000 -0.00096 -0.00099 -2.54820 D73 -3.00944 0.00001 0.00000 0.00161 0.00160 -3.00784 D74 -2.13545 -0.00007 0.00000 -0.01446 -0.01445 -2.14989 D75 2.00279 -0.00003 0.00000 -0.01331 -0.01330 1.98949 D76 -3.11775 -0.00003 0.00000 0.01305 0.01303 -3.10471 D77 2.70322 0.00001 0.00000 0.01562 0.01561 2.71883 D78 -2.70598 -0.00007 0.00000 -0.00045 -0.00043 -2.70640 D79 1.43226 -0.00003 0.00000 0.00070 0.00072 1.43298 D80 -2.08878 -0.00002 0.00000 0.01248 0.01244 -2.07633 D81 -2.55100 0.00002 0.00000 0.01505 0.01503 -2.53597 D82 -1.67701 -0.00006 0.00000 -0.00103 -0.00102 -1.67802 D83 2.46123 -0.00002 0.00000 0.00012 0.00013 2.46136 D84 2.01513 0.00002 0.00000 0.00941 0.00940 2.02453 D85 0.91615 0.00001 0.00000 -0.00932 -0.00931 0.90685 D86 -0.44497 0.00009 0.00000 0.02469 0.02478 -0.42019 D87 -0.09374 0.00007 0.00000 0.02784 0.02790 -0.06584 D88 -1.20556 0.00008 0.00000 0.02335 0.02343 -1.18212 D89 1.58313 0.00006 0.00000 0.02103 0.02108 1.60421 D90 -2.35571 0.00006 0.00000 0.01130 0.01135 -2.34436 D91 -2.00447 0.00004 0.00000 0.01445 0.01447 -1.99000 D92 -3.11629 0.00005 0.00000 0.00996 0.01001 -3.10629 D93 -0.32760 0.00003 0.00000 0.00764 0.00765 -0.31995 D94 1.36951 0.00008 0.00000 0.01510 0.01513 1.38465 D95 1.72075 0.00006 0.00000 0.01826 0.01826 1.73901 D96 0.60893 0.00007 0.00000 0.01376 0.01379 0.62272 D97 -2.88557 0.00005 0.00000 0.01144 0.01144 -2.87413 D98 0.38910 -0.00003 0.00000 0.01606 0.01605 0.40515 D99 2.32609 -0.00001 0.00000 0.00908 0.00905 2.33514 D100 -1.40070 -0.00002 0.00000 0.00836 0.00835 -1.39235 D101 0.02798 0.00000 0.00000 0.02003 0.02004 0.04802 D102 1.96497 0.00002 0.00000 0.01305 0.01304 1.97801 D103 -1.76182 0.00001 0.00000 0.01232 0.01233 -1.74948 D104 1.16181 -0.00005 0.00000 0.00808 0.00807 1.16988 D105 3.09881 -0.00004 0.00000 0.00110 0.00107 3.09987 D106 -0.62798 -0.00004 0.00000 0.00038 0.00036 -0.62762 D107 -1.62665 -0.00003 0.00000 0.01017 0.01019 -1.61646 D108 0.31034 -0.00001 0.00000 0.00319 0.00319 0.31353 D109 2.86674 -0.00002 0.00000 0.00247 0.00248 2.86922 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.038386 0.001800 NO RMS Displacement 0.006686 0.001200 NO Predicted change in Energy=-3.307646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730752 0.146001 -2.381268 2 6 0 1.937125 -0.540022 -2.452821 3 1 0 -0.157420 -0.314502 -2.776830 4 1 0 0.738051 1.216857 -2.467428 5 6 0 3.093532 0.009953 -1.913215 6 1 0 1.908604 -1.602800 -2.617695 7 1 0 4.006518 -0.558560 -1.947307 8 1 0 3.241642 1.072192 -1.975961 9 6 0 0.333932 0.078921 -0.402563 10 6 0 1.487465 0.634362 0.137466 11 1 0 -0.583610 0.639344 -0.365830 12 1 0 0.194031 -0.984644 -0.342160 13 6 0 2.696734 -0.046570 0.068138 14 1 0 1.511370 1.697478 0.301021 15 1 0 3.582466 0.422659 0.459463 16 1 0 2.696253 -1.116961 0.160176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389634 0.000000 3 H 1.075817 2.131422 0.000000 4 H 1.074342 2.127114 1.800738 0.000000 5 C 2.412532 1.389577 3.379319 2.704082 0.000000 6 H 2.121682 1.075868 2.439978 3.056671 2.121631 7 H 3.378664 2.130323 4.252770 3.755730 1.076063 8 H 2.706783 2.128003 3.757384 2.555472 1.074349 9 C 2.019218 2.675234 2.456288 2.392045 3.146779 10 C 2.674908 2.879403 3.478377 2.772435 2.678551 11 H 2.456201 3.478583 2.627618 2.548926 4.038800 12 H 2.392570 2.773258 2.549554 3.107947 3.444495 13 C 3.146705 2.678756 4.038790 3.444094 2.021485 14 H 3.195484 3.573699 4.038080 2.914332 3.202159 15 H 4.034669 3.480704 5.000374 4.157900 2.457434 16 H 3.452130 2.781527 4.172936 4.023129 2.393056 6 7 8 9 10 6 H 0.000000 7 H 2.437437 0.000000 8 H 3.056860 1.801447 0.000000 9 C 3.196027 4.034910 3.452093 0.000000 10 C 3.573956 3.480657 2.781261 1.389526 0.000000 11 H 4.038469 5.000531 4.172821 1.075782 2.131357 12 H 2.915465 4.158497 4.023409 1.074426 2.127015 13 C 3.202608 2.457576 2.393093 2.412497 1.389535 14 H 4.423633 4.046041 2.927366 2.121584 1.075890 15 H 4.046380 2.633467 2.543490 3.378493 2.130147 16 H 2.927968 2.543637 3.106916 2.706911 2.128101 11 12 13 14 15 11 H 0.000000 12 H 1.800729 0.000000 13 C 3.379270 2.704044 0.000000 14 H 2.439934 3.056607 2.121562 0.000000 15 H 4.252557 3.755608 1.076025 2.437151 0.000000 16 H 3.757498 2.555575 1.074341 3.056935 1.801493 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 0.974911 -1.206504 -0.259218 2 6 0 1.412697 -0.002025 0.278051 3 1 0 1.298485 -2.128593 0.190709 4 1 0 0.818708 -1.274048 -1.319995 5 6 0 0.978970 1.206020 -0.254332 6 1 0 1.803801 -0.004701 1.280310 7 1 0 1.302127 2.124154 0.204484 8 1 0 0.827415 1.281404 -1.315263 9 6 0 -0.976613 -1.205238 0.259234 10 6 0 -1.412484 -0.000220 -0.278104 11 1 0 -1.301301 -2.126881 -0.190720 12 1 0 -0.821050 -1.272969 1.320179 13 6 0 -0.977453 1.207254 0.254401 14 1 0 -1.803224 -0.002341 -1.280529 15 1 0 -1.299361 2.125653 -0.204673 16 1 0 -0.825769 1.282597 1.315308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895079 4.0335434 2.4715411 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 231.7403671289 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) = -231.619318989 A.U. after 11 cycles Convg = 0.2638D-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 0.000122045 0.000202547 0.000203480 2 6 0.000258569 0.000208437 0.000220573 3 1 -0.000013412 -0.000248036 -0.000022998 4 1 0.000008923 -0.000039906 -0.000034765 5 6 -0.000250116 -0.000190548 -0.000323230 6 1 0.000000105 0.000029167 -0.000025404 7 1 -0.000038438 0.000026741 -0.000029176 8 1 -0.000116335 -0.000072456 0.000081293 9 6 0.000122676 -0.000346593 -0.000162846 10 6 0.000332032 -0.000184441 -0.000033054 11 1 -0.000011098 0.000270617 0.000019902 12 1 0.000010719 0.000092417 -0.000003916 13 6 -0.000317148 0.000238748 0.000158753 14 1 -0.000009567 -0.000040651 0.000026637 15 1 -0.000017914 -0.000029506 0.000025478 16 1 -0.000081040 0.000083463 -0.000100728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346593 RMS 0.000155114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000257579 RMS 0.000039994 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02585 0.00176 0.00592 0.00734 0.00776 Eigenvalues --- 0.00800 0.00976 0.01010 0.01149 0.01203 Eigenvalues --- 0.01237 0.01257 0.01292 0.01344 0.01527 Eigenvalues --- 0.01565 0.01590 0.01886 0.02076 0.02447 Eigenvalues --- 0.03076 0.03363 0.03511 0.04525 0.05503 Eigenvalues --- 0.05903 0.06037 0.06968 0.18298 0.22676 Eigenvalues --- 0.23533 0.26202 0.26464 0.27683 0.28434 Eigenvalues --- 0.28748 0.31272 0.31511 0.31908 0.33402 Eigenvalues --- 0.39031 0.39082 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R6 R22 1 -0.31513 0.29720 0.19757 -0.18951 0.17361 R15 R7 R16 D1 D105 1 -0.17234 -0.14841 -0.14114 -0.12847 -0.12489 RFO step: Lambda0=1.234875967D-06 Lambda=-7.82715364D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00242370 RMS(Int)= 0.00000824 Iteration 2 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62603 -0.00008 0.00000 -0.00073 -0.00072 2.62531 R2 2.03300 0.00009 0.00000 0.00033 0.00033 2.03333 R3 2.03021 -0.00004 0.00000 -0.00022 -0.00022 2.02999 R4 3.81577 -0.00003 0.00000 0.00180 0.00179 3.81756 R5 5.05484 -0.00004 0.00000 0.00315 0.00314 5.05799 R6 4.64155 0.00004 0.00000 0.00157 0.00158 4.64312 R7 4.52130 -0.00003 0.00000 -0.00106 -0.00106 4.52025 R8 2.62592 -0.00026 0.00000 -0.00040 -0.00040 2.62552 R9 2.03310 -0.00002 0.00000 -0.00001 -0.00001 2.03309 R10 5.05546 -0.00006 0.00000 0.00244 0.00243 5.05789 R11 5.44128 -0.00003 0.00000 -0.00079 -0.00079 5.44049 R12 5.24070 -0.00003 0.00000 0.00621 0.00620 5.24690 R13 5.06212 -0.00007 0.00000 -0.00410 -0.00410 5.05801 R14 5.25632 -0.00010 0.00000 -0.00859 -0.00859 5.24773 R15 4.64171 0.00002 0.00000 0.00068 0.00068 4.64239 R16 4.52031 -0.00001 0.00000 0.00039 0.00039 4.52070 R17 5.23914 -0.00001 0.00000 0.00832 0.00832 5.24746 R18 2.03346 -0.00007 0.00000 -0.00009 -0.00009 2.03338 R19 2.03023 -0.00005 0.00000 -0.00030 -0.00030 2.02992 R20 5.06173 -0.00006 0.00000 -0.00329 -0.00329 5.05844 R21 3.82005 0.00009 0.00000 -0.00266 -0.00266 3.81739 R22 4.64388 0.00007 0.00000 -0.00075 -0.00074 4.64313 R23 4.52222 -0.00001 0.00000 -0.00182 -0.00182 4.52040 R24 4.64415 0.00006 0.00000 -0.00141 -0.00141 4.64274 R25 5.25582 -0.00010 0.00000 -0.00763 -0.00763 5.24819 R26 4.52229 -0.00001 0.00000 -0.00199 -0.00198 4.52031 R27 2.62582 -0.00003 0.00000 -0.00055 -0.00054 2.62528 R28 2.03293 0.00011 0.00000 0.00034 0.00035 2.03328 R29 2.03037 -0.00007 0.00000 -0.00033 -0.00033 2.03004 R30 2.62584 -0.00025 0.00000 -0.00021 -0.00020 2.62564 R31 2.03314 -0.00004 0.00000 -0.00006 -0.00006 2.03307 R32 2.03339 -0.00005 0.00000 -0.00001 -0.00001 2.03338 R33 2.03021 -0.00005 0.00000 -0.00020 -0.00020 2.03001 A1 2.07883 -0.00004 0.00000 -0.00179 -0.00179 2.07704 A2 2.07378 0.00001 0.00000 0.00098 0.00098 2.07476 A3 2.22177 0.00003 0.00000 0.00053 0.00051 2.22227 A4 1.98535 0.00001 0.00000 0.00119 0.00119 1.98654 A5 2.28885 -0.00001 0.00000 -0.00146 -0.00147 2.28738 A6 1.51667 0.00001 0.00000 0.00283 0.00284 1.51951 A7 1.49661 -0.00001 0.00000 -0.00393 -0.00392 1.49269 A8 1.43966 -0.00001 0.00000 -0.00367 -0.00366 1.43600 A9 2.14231 0.00000 0.00000 -0.00105 -0.00106 2.14125 A10 0.85273 0.00001 0.00000 -0.00104 -0.00104 0.85169 A11 0.85956 -0.00001 0.00000 -0.00017 -0.00016 0.85940 A12 0.76056 0.00001 0.00000 0.00023 0.00024 0.76079 A13 2.10258 -0.00002 0.00000 0.00058 0.00057 2.10315 A14 2.06297 0.00001 0.00000 -0.00020 -0.00020 2.06277 A15 1.67778 -0.00005 0.00000 0.00162 0.00161 1.67939 A16 1.86602 -0.00005 0.00000 0.00037 0.00036 1.86637 A17 2.06297 0.00001 0.00000 -0.00021 -0.00020 2.06276 A18 1.68056 0.00000 0.00000 -0.00107 -0.00107 1.67948 A19 1.86605 0.00000 0.00000 0.00039 0.00038 1.86643 A20 1.90721 -0.00001 0.00000 0.00210 0.00210 1.90931 A21 2.13722 -0.00001 0.00000 0.00022 0.00022 2.13743 A22 1.51236 0.00000 0.00000 0.00248 0.00248 1.51484 A23 1.91103 0.00001 0.00000 -0.00151 -0.00151 1.90952 A24 1.51707 0.00001 0.00000 -0.00198 -0.00197 1.51510 A25 0.93487 -0.00005 0.00000 0.00011 0.00011 0.93498 A26 1.03746 -0.00005 0.00000 0.00018 0.00018 1.03764 A27 0.77070 -0.00001 0.00000 -0.00023 -0.00022 0.77047 A28 0.77006 -0.00004 0.00000 0.00036 0.00036 0.77042 A29 1.03738 -0.00004 0.00000 0.00037 0.00037 1.03775 A30 0.95614 -0.00004 0.00000 0.00045 0.00045 0.95659 A31 2.07679 -0.00001 0.00000 0.00004 0.00004 2.07682 A32 2.07530 0.00002 0.00000 -0.00053 -0.00053 2.07477 A33 2.22305 0.00000 0.00000 -0.00070 -0.00071 2.22234 A34 1.98619 0.00000 0.00000 0.00043 0.00043 1.98663 A35 2.28650 -0.00004 0.00000 0.00115 0.00115 2.28765 A36 1.52129 0.00002 0.00000 -0.00120 -0.00119 1.52009 A37 1.49022 0.00002 0.00000 0.00254 0.00255 1.49276 A38 1.43328 -0.00002 0.00000 0.00232 0.00232 1.43559 A39 2.14015 -0.00005 0.00000 0.00092 0.00091 2.14106 A40 0.85125 -0.00006 0.00000 0.00041 0.00041 0.85166 A41 0.85914 -0.00005 0.00000 0.00020 0.00020 0.85934 A42 0.76060 -0.00003 0.00000 0.00026 0.00026 0.76086 A43 0.85267 0.00000 0.00000 -0.00089 -0.00088 0.85179 A44 0.85960 -0.00001 0.00000 -0.00025 -0.00025 0.85935 A45 2.28871 -0.00001 0.00000 -0.00083 -0.00085 2.28787 A46 0.76062 0.00001 0.00000 0.00024 0.00024 0.76086 A47 2.22151 0.00002 0.00000 0.00097 0.00095 2.22246 A48 1.51660 0.00001 0.00000 0.00326 0.00327 1.51987 A49 1.44017 -0.00001 0.00000 -0.00455 -0.00455 1.43562 A50 1.49647 -0.00002 0.00000 -0.00327 -0.00326 1.49321 A51 2.14294 0.00001 0.00000 -0.00204 -0.00205 2.14089 A52 2.07892 -0.00004 0.00000 -0.00197 -0.00197 2.07695 A53 2.07366 0.00002 0.00000 0.00119 0.00119 2.07485 A54 1.98526 0.00002 0.00000 0.00114 0.00114 1.98640 A55 0.93498 -0.00006 0.00000 -0.00004 -0.00003 0.93495 A56 1.03753 -0.00006 0.00000 0.00013 0.00013 1.03766 A57 1.68076 -0.00002 0.00000 -0.00144 -0.00144 1.67932 A58 1.90692 0.00000 0.00000 0.00267 0.00267 1.90959 A59 0.77084 -0.00001 0.00000 -0.00043 -0.00043 0.77041 A60 0.77005 -0.00004 0.00000 0.00034 0.00034 0.77039 A61 2.13684 -0.00001 0.00000 0.00088 0.00088 2.13772 A62 1.03762 -0.00005 0.00000 0.00005 0.00005 1.03767 A63 0.95630 -0.00005 0.00000 0.00029 0.00029 0.95659 A64 1.86640 -0.00001 0.00000 -0.00019 -0.00020 1.86621 A65 1.51199 0.00001 0.00000 0.00317 0.00317 1.51517 A66 1.67804 -0.00006 0.00000 0.00128 0.00128 1.67932 A67 1.91071 0.00001 0.00000 -0.00095 -0.00095 1.90976 A68 1.86628 -0.00006 0.00000 0.00008 0.00007 1.86635 A69 1.51672 0.00001 0.00000 -0.00133 -0.00132 1.51539 A70 2.10271 -0.00003 0.00000 0.00029 0.00029 2.10300 A71 2.06294 0.00002 0.00000 -0.00005 -0.00005 2.06289 A72 2.06289 0.00001 0.00000 -0.00006 -0.00006 2.06283 A73 0.85127 -0.00007 0.00000 0.00048 0.00048 0.85175 A74 0.85904 -0.00005 0.00000 0.00035 0.00036 0.85940 A75 2.28631 -0.00004 0.00000 0.00163 0.00163 2.28793 A76 0.76055 -0.00003 0.00000 0.00033 0.00033 0.76088 A77 2.22286 -0.00001 0.00000 -0.00027 -0.00028 2.22258 A78 1.52117 0.00002 0.00000 -0.00089 -0.00089 1.52028 A79 1.43329 -0.00002 0.00000 0.00232 0.00232 1.43562 A80 1.49005 0.00002 0.00000 0.00290 0.00291 1.49296 A81 2.14011 -0.00004 0.00000 0.00097 0.00096 2.14108 A82 2.07661 -0.00001 0.00000 0.00009 0.00009 2.07670 A83 2.07553 0.00002 0.00000 -0.00092 -0.00091 2.07462 A84 1.98634 0.00000 0.00000 0.00031 0.00031 1.98665 D1 -3.10614 0.00000 0.00000 0.00378 0.00378 -3.10235 D2 -0.31988 0.00000 0.00000 0.00426 0.00426 -0.31562 D3 -2.34450 0.00002 0.00000 0.00509 0.00510 -2.33940 D4 -1.99021 0.00001 0.00000 0.00647 0.00648 -1.98373 D5 0.62265 0.00002 0.00000 0.00268 0.00269 0.62533 D6 -2.87428 0.00002 0.00000 0.00316 0.00316 -2.87112 D7 1.38429 0.00004 0.00000 0.00400 0.00400 1.38829 D8 1.73857 0.00003 0.00000 0.00538 0.00538 1.74395 D9 -1.18175 0.00000 0.00000 0.00676 0.00676 -1.17498 D10 1.60451 0.00000 0.00000 0.00724 0.00724 1.61175 D11 -0.42011 0.00002 0.00000 0.00807 0.00808 -0.41203 D12 -0.06582 0.00001 0.00000 0.00946 0.00946 -0.05637 D13 2.55439 -0.00005 0.00000 -0.00459 -0.00459 2.54980 D14 3.01271 -0.00004 0.00000 -0.00411 -0.00410 3.00861 D15 2.16354 -0.00006 0.00000 -0.00782 -0.00781 2.15573 D16 -1.97591 -0.00005 0.00000 -0.00763 -0.00763 -1.98354 D17 3.09256 0.00002 0.00000 0.00644 0.00644 3.09900 D18 -2.73231 0.00003 0.00000 0.00693 0.00693 -2.72538 D19 2.70171 0.00002 0.00000 0.00322 0.00322 2.70493 D20 -1.43774 0.00002 0.00000 0.00340 0.00340 -1.43434 D21 2.06516 0.00000 0.00000 0.00553 0.00553 2.07069 D22 2.52348 0.00002 0.00000 0.00602 0.00602 2.52950 D23 1.67432 0.00000 0.00000 0.00230 0.00230 1.67662 D24 -2.46514 0.00000 0.00000 0.00249 0.00249 -2.46265 D25 3.09982 -0.00001 0.00000 0.00258 0.00258 3.10240 D26 -0.62809 0.00000 0.00000 0.00261 0.00261 -0.62548 D27 1.16931 -0.00002 0.00000 0.00500 0.00499 1.17430 D28 0.31356 -0.00001 0.00000 0.00210 0.00210 0.31567 D29 2.86883 0.00000 0.00000 0.00213 0.00214 2.87097 D30 -1.61695 -0.00002 0.00000 0.00452 0.00452 -1.61243 D31 2.33542 -0.00001 0.00000 0.00385 0.00385 2.33926 D32 -1.39250 -0.00001 0.00000 0.00388 0.00388 -1.38862 D33 0.40491 -0.00003 0.00000 0.00627 0.00626 0.41117 D34 1.97830 0.00000 0.00000 0.00520 0.00520 1.98350 D35 -1.74961 0.00001 0.00000 0.00523 0.00523 -1.74438 D36 0.04779 -0.00001 0.00000 0.00762 0.00762 0.05541 D37 2.70184 0.00002 0.00000 0.00324 0.00324 2.70509 D38 1.67434 -0.00001 0.00000 0.00236 0.00236 1.67670 D39 2.16365 -0.00006 0.00000 -0.00779 -0.00779 2.15587 D40 -1.43752 0.00003 0.00000 0.00324 0.00324 -1.43428 D41 -2.46503 0.00000 0.00000 0.00236 0.00236 -2.46267 D42 -1.97572 -0.00005 0.00000 -0.00779 -0.00779 -1.98351 D43 3.09260 0.00002 0.00000 0.00657 0.00657 3.09917 D44 2.06510 -0.00001 0.00000 0.00568 0.00568 2.07079 D45 2.55441 -0.00006 0.00000 -0.00446 -0.00446 2.54995 D46 -2.73230 0.00003 0.00000 0.00717 0.00717 -2.72513 D47 2.52339 0.00000 0.00000 0.00628 0.00628 2.52967 D48 3.01269 -0.00005 0.00000 -0.00386 -0.00386 3.00883 D49 -2.41982 0.00000 0.00000 0.00025 0.00025 -2.41958 D50 2.41991 0.00003 0.00000 -0.00033 -0.00033 2.41958 D51 -3.13631 -0.00001 0.00000 -0.00501 -0.00501 -3.14132 D52 -1.70355 0.00000 0.00000 0.00567 0.00567 -1.69787 D53 3.13619 0.00004 0.00000 0.00509 0.00509 3.14128 D54 -2.42004 0.00000 0.00000 0.00042 0.00042 -2.41962 D55 3.13633 0.00003 0.00000 0.00503 0.00503 3.14137 D56 1.69288 0.00006 0.00000 0.00446 0.00446 1.69733 D57 2.41984 0.00003 0.00000 -0.00022 -0.00022 2.41962 D58 0.89733 0.00000 0.00000 0.00532 0.00532 0.90265 D59 -2.70642 -0.00002 0.00000 0.00118 0.00118 -2.70524 D60 -1.67806 0.00000 0.00000 0.00123 0.00123 -1.67683 D61 -2.14966 -0.00003 0.00000 -0.00531 -0.00532 -2.15498 D62 1.43295 0.00000 0.00000 0.00115 0.00115 1.43410 D63 2.46130 0.00002 0.00000 0.00121 0.00121 2.46251 D64 1.98971 -0.00001 0.00000 -0.00534 -0.00534 1.98437 D65 -3.10462 -0.00003 0.00000 0.00487 0.00487 -3.09974 D66 -2.07627 -0.00001 0.00000 0.00493 0.00493 -2.07134 D67 -2.54786 -0.00004 0.00000 -0.00162 -0.00162 -2.54948 D68 2.71892 -0.00003 0.00000 0.00562 0.00562 2.72454 D69 -2.53591 -0.00001 0.00000 0.00567 0.00567 -2.53024 D70 -3.00751 -0.00004 0.00000 -0.00088 -0.00088 -3.00839 D71 2.03523 -0.00001 0.00000 -0.00562 -0.00562 2.02961 D72 -2.54820 -0.00003 0.00000 -0.00120 -0.00120 -2.54940 D73 -3.00784 -0.00004 0.00000 -0.00044 -0.00045 -3.00829 D74 -2.14989 -0.00002 0.00000 -0.00499 -0.00499 -2.15488 D75 1.98949 -0.00001 0.00000 -0.00522 -0.00522 1.98427 D76 -3.10471 -0.00002 0.00000 0.00507 0.00507 -3.09965 D77 2.71883 -0.00003 0.00000 0.00582 0.00582 2.72466 D78 -2.70640 -0.00001 0.00000 0.00128 0.00128 -2.70513 D79 1.43298 0.00000 0.00000 0.00105 0.00105 1.43403 D80 -2.07633 0.00000 0.00000 0.00514 0.00513 -2.07120 D81 -2.53597 -0.00001 0.00000 0.00589 0.00589 -2.53008 D82 -1.67802 0.00001 0.00000 0.00134 0.00134 -1.67668 D83 2.46136 0.00002 0.00000 0.00112 0.00112 2.46248 D84 2.02453 0.00001 0.00000 0.00464 0.00464 2.02917 D85 0.90685 0.00002 0.00000 -0.00391 -0.00391 0.90294 D86 -0.42019 0.00002 0.00000 0.00820 0.00821 -0.41199 D87 -0.06584 0.00001 0.00000 0.00943 0.00943 -0.05641 D88 -1.18212 0.00001 0.00000 0.00733 0.00733 -1.17479 D89 1.60421 0.00000 0.00000 0.00787 0.00787 1.61209 D90 -2.34436 0.00003 0.00000 0.00437 0.00438 -2.33998 D91 -1.99000 0.00002 0.00000 0.00560 0.00560 -1.98440 D92 -3.10629 0.00001 0.00000 0.00350 0.00350 -3.10279 D93 -0.31995 0.00001 0.00000 0.00404 0.00404 -0.31591 D94 1.38465 0.00004 0.00000 0.00335 0.00335 1.38800 D95 1.73901 0.00003 0.00000 0.00457 0.00458 1.74358 D96 0.62272 0.00002 0.00000 0.00248 0.00248 0.62520 D97 -2.87413 0.00002 0.00000 0.00302 0.00302 -2.87111 D98 0.40515 -0.00002 0.00000 0.00603 0.00603 0.41118 D99 2.33514 -0.00001 0.00000 0.00451 0.00451 2.33965 D100 -1.39235 -0.00001 0.00000 0.00368 0.00367 -1.38868 D101 0.04802 -0.00001 0.00000 0.00743 0.00743 0.05545 D102 1.97801 0.00000 0.00000 0.00592 0.00592 1.98393 D103 -1.74948 0.00000 0.00000 0.00508 0.00508 -1.74440 D104 1.16988 -0.00002 0.00000 0.00434 0.00433 1.17422 D105 3.09987 -0.00001 0.00000 0.00282 0.00282 3.10269 D106 -0.62762 -0.00001 0.00000 0.00198 0.00198 -0.62564 D107 -1.61646 -0.00002 0.00000 0.00379 0.00379 -1.61267 D108 0.31353 -0.00001 0.00000 0.00228 0.00228 0.31581 D109 2.86922 0.00000 0.00000 0.00144 0.00144 2.87066 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.014867 0.001800 NO RMS Displacement 0.002424 0.001200 NO Predicted change in Energy=-3.308837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730670 0.143432 -2.381931 2 6 0 1.938329 -0.539663 -2.452399 3 1 0 -0.155947 -0.322369 -2.775250 4 1 0 0.734254 1.213958 -2.470939 5 6 0 3.093365 0.012475 -1.912608 6 1 0 1.912148 -1.602495 -2.617279 7 1 0 4.007893 -0.553368 -1.948299 8 1 0 3.237935 1.075133 -1.973741 9 6 0 0.333952 0.081528 -0.402069 10 6 0 1.488670 0.633980 0.137758 11 1 0 -0.580876 0.646770 -0.366114 12 1 0 0.189792 -0.981269 -0.341290 13 6 0 2.696629 -0.048929 0.067177 14 1 0 1.514546 1.696773 0.302886 15 1 0 3.582927 0.417197 0.460909 16 1 0 2.693158 -1.119449 0.156375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389252 0.000000 3 H 1.075993 2.130127 0.000000 4 H 1.074226 2.127282 1.801489 0.000000 5 C 2.412413 1.389367 3.378505 2.705680 0.000000 6 H 2.121212 1.075864 2.437354 3.056348 2.121311 7 H 3.378425 2.130118 4.251443 3.756769 1.076017 8 H 2.705747 2.127359 3.756843 2.556345 1.074188 9 C 2.020166 2.676520 2.456649 2.392251 3.146562 10 C 2.676571 2.878983 3.479221 2.776837 2.676810 11 H 2.457035 3.479454 2.631298 2.545891 4.036585 12 H 2.392011 2.776541 2.545161 3.106584 3.447797 13 C 3.146446 2.676584 4.036254 3.447874 2.020078 14 H 3.199308 3.573910 4.042573 2.921656 3.199679 15 H 4.036341 3.479604 4.999885 4.164793 2.457041 16 H 3.448075 2.776981 4.164992 4.023043 2.392092 6 7 8 9 10 6 H 0.000000 7 H 2.437283 0.000000 8 H 3.056394 1.801527 0.000000 9 C 3.199030 4.036305 3.448263 0.000000 10 C 3.573707 3.479642 2.777224 1.389240 0.000000 11 H 4.042537 5.000044 4.165486 1.075966 2.130040 12 H 2.921054 4.164550 4.023042 1.074250 2.127346 13 C 3.199262 2.456830 2.392043 2.412354 1.389428 14 H 4.423869 4.043235 2.922249 2.121268 1.075856 15 H 4.043005 2.631895 2.545470 3.378348 2.130101 16 H 2.921723 2.545314 3.106503 2.705560 2.127357 11 12 13 14 15 11 H 0.000000 12 H 1.801404 0.000000 13 C 3.378428 2.705612 0.000000 14 H 2.437388 3.056443 2.121404 0.000000 15 H 4.251343 3.756673 1.076021 2.437311 0.000000 16 H 3.756571 2.556093 1.074235 3.056419 1.801585 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 0.976085 -1.206778 -0.256934 2 6 0 1.412436 -0.000996 0.277585 3 1 0 1.299029 -2.126628 0.198416 4 1 0 0.821929 -1.278472 -1.317621 5 6 0 0.977737 1.205635 -0.256660 6 1 0 1.804064 -0.001400 1.279638 7 1 0 1.302132 2.124815 0.199071 8 1 0 0.823816 1.277873 -1.317306 9 6 0 -0.977644 -1.205507 0.256888 10 6 0 -1.412503 0.000802 -0.277625 11 1 0 -1.302210 -2.124896 -0.198175 12 1 0 -0.823279 -1.277405 1.317556 13 6 0 -0.976032 1.206847 0.256661 14 1 0 -1.804416 0.000958 -1.279559 15 1 0 -1.299502 2.126446 -0.198888 16 1 0 -0.822039 1.278687 1.317371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906204 4.0343341 2.4718635 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 231.7644052928 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) = -231.619322408 A.U. after 10 cycles Convg = 0.2917D-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 0.000009444 -0.000025386 -0.000052147 2 6 0.000013474 0.000006593 0.000024039 3 1 0.000002138 0.000006603 -0.000017294 4 1 -0.000004546 0.000011215 0.000011692 5 6 -0.000041167 -0.000080985 0.000019128 6 1 0.000004822 0.000009663 -0.000004295 7 1 -0.000001084 0.000028824 -0.000003660 8 1 0.000008360 0.000037357 -0.000008864 9 6 -0.000014473 0.000008972 0.000069428 10 6 0.000084136 -0.000066594 -0.000032284 11 1 -0.000024005 0.000013812 -0.000018106 12 1 0.000014660 0.000006396 0.000003314 13 6 -0.000068224 0.000089870 0.000021359 14 1 -0.000001967 -0.000008745 0.000002155 15 1 0.000005972 -0.000034584 -0.000014981 16 1 0.000012461 -0.000003009 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089870 RMS 0.000032259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042646 RMS 0.000006190 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02586 0.00171 0.00593 0.00739 0.00776 Eigenvalues --- 0.00801 0.00973 0.01010 0.01151 0.01203 Eigenvalues --- 0.01237 0.01256 0.01293 0.01344 0.01527 Eigenvalues --- 0.01561 0.01584 0.01883 0.02076 0.02447 Eigenvalues --- 0.03070 0.03363 0.03510 0.04525 0.05501 Eigenvalues --- 0.05902 0.06037 0.06966 0.18291 0.22670 Eigenvalues --- 0.23533 0.26195 0.26465 0.27672 0.28430 Eigenvalues --- 0.28734 0.31267 0.31509 0.31902 0.33391 Eigenvalues --- 0.39030 0.39082 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R6 R22 1 -0.31402 0.29852 0.19838 -0.18923 0.17430 R15 R7 R16 D1 D105 1 -0.17244 -0.14812 -0.14129 -0.12878 -0.12452 RFO step: Lambda0=4.003228735D-09 Lambda=-1.60461094D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017465 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62531 0.00000 0.00000 0.00004 0.00004 2.62535 R2 2.03333 0.00000 0.00000 0.00003 0.00003 2.03336 R3 2.02999 0.00000 0.00000 0.00001 0.00001 2.03000 R4 3.81756 0.00001 0.00000 0.00038 0.00038 3.81794 R5 5.05799 0.00001 0.00000 0.00024 0.00024 5.05822 R6 4.64312 0.00001 0.00000 -0.00008 -0.00008 4.64305 R7 4.52025 0.00001 0.00000 0.00047 0.00047 4.52071 R8 2.62552 -0.00002 0.00000 -0.00017 -0.00017 2.62536 R9 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R10 5.05789 0.00000 0.00000 0.00039 0.00039 5.05828 R11 5.44049 -0.00001 0.00000 -0.00014 -0.00014 5.44035 R12 5.24690 0.00000 0.00000 0.00072 0.00072 5.24763 R13 5.05801 0.00000 0.00000 0.00031 0.00031 5.05832 R14 5.24773 0.00000 0.00000 -0.00009 -0.00009 5.24764 R15 4.64239 0.00001 0.00000 0.00099 0.00099 4.64338 R16 4.52070 0.00000 0.00000 -0.00009 -0.00009 4.52061 R17 5.24746 0.00000 0.00000 0.00013 0.00013 5.24759 R18 2.03338 -0.00002 0.00000 -0.00003 -0.00003 2.03334 R19 2.02992 0.00002 0.00000 0.00012 0.00012 2.03004 R20 5.05844 -0.00002 0.00000 -0.00036 -0.00036 5.05808 R21 3.81739 0.00000 0.00000 0.00056 0.00056 3.81795 R22 4.64313 -0.00001 0.00000 -0.00025 -0.00025 4.64289 R23 4.52040 0.00000 0.00000 0.00029 0.00029 4.52069 R24 4.64274 0.00000 0.00000 0.00039 0.00039 4.64313 R25 5.24819 -0.00001 0.00000 -0.00066 -0.00066 5.24753 R26 4.52031 0.00001 0.00000 0.00057 0.00057 4.52088 R27 2.62528 0.00000 0.00000 0.00006 0.00006 2.62534 R28 2.03328 0.00002 0.00000 0.00005 0.00005 2.03333 R29 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R30 2.62564 -0.00004 0.00000 -0.00036 -0.00036 2.62528 R31 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03307 R32 2.03338 -0.00001 0.00000 -0.00006 -0.00006 2.03333 R33 2.03001 0.00001 0.00000 0.00000 0.00000 2.03001 A1 2.07704 0.00000 0.00000 -0.00009 -0.00009 2.07694 A2 2.07476 0.00000 0.00000 0.00004 0.00004 2.07480 A3 2.22227 0.00000 0.00000 0.00006 0.00006 2.22233 A4 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A5 2.28738 0.00000 0.00000 0.00037 0.00037 2.28775 A6 1.51951 0.00000 0.00000 0.00042 0.00042 1.51993 A7 1.49269 0.00001 0.00000 0.00033 0.00033 1.49302 A8 1.43600 -0.00001 0.00000 -0.00036 -0.00036 1.43564 A9 2.14125 -0.00001 0.00000 -0.00033 -0.00033 2.14092 A10 0.85169 0.00001 0.00000 0.00006 0.00006 0.85175 A11 0.85940 0.00000 0.00000 -0.00010 -0.00010 0.85930 A12 0.76079 0.00000 0.00000 0.00000 0.00000 0.76080 A13 2.10315 0.00000 0.00000 0.00002 0.00002 2.10317 A14 2.06277 0.00000 0.00000 0.00002 0.00002 2.06278 A15 1.67939 0.00000 0.00000 0.00007 0.00007 1.67946 A16 1.86637 0.00000 0.00000 0.00005 0.00005 1.86642 A17 2.06276 0.00000 0.00000 0.00007 0.00007 2.06283 A18 1.67948 0.00000 0.00000 -0.00007 -0.00007 1.67942 A19 1.86643 0.00000 0.00000 -0.00006 -0.00006 1.86637 A20 1.90931 0.00000 0.00000 0.00030 0.00030 1.90962 A21 2.13743 0.00000 0.00000 0.00022 0.00022 2.13765 A22 1.51484 0.00000 0.00000 0.00036 0.00036 1.51520 A23 1.90952 0.00000 0.00000 0.00009 0.00009 1.90960 A24 1.51510 0.00000 0.00000 0.00009 0.00009 1.51519 A25 0.93498 -0.00001 0.00000 -0.00006 -0.00006 0.93492 A26 1.03764 0.00000 0.00000 0.00001 0.00001 1.03765 A27 0.77047 0.00000 0.00000 -0.00007 -0.00007 0.77040 A28 0.77042 0.00000 0.00000 -0.00001 -0.00001 0.77042 A29 1.03775 -0.00001 0.00000 -0.00014 -0.00014 1.03761 A30 0.95659 0.00000 0.00000 -0.00006 -0.00006 0.95653 A31 2.07682 0.00000 0.00000 0.00023 0.00023 2.07705 A32 2.07477 0.00000 0.00000 -0.00011 -0.00011 2.07466 A33 2.22234 0.00000 0.00000 0.00003 0.00003 2.22237 A34 1.98663 -0.00001 0.00000 -0.00008 -0.00008 1.98655 A35 2.28765 0.00000 0.00000 -0.00004 -0.00004 2.28760 A36 1.52009 0.00000 0.00000 -0.00034 -0.00034 1.51975 A37 1.49276 0.00000 0.00000 0.00013 0.00013 1.49289 A38 1.43559 0.00000 0.00000 0.00021 0.00021 1.43580 A39 2.14106 0.00000 0.00000 0.00001 0.00001 2.14107 A40 0.85166 -0.00001 0.00000 0.00009 0.00009 0.85176 A41 0.85934 0.00000 0.00000 -0.00001 -0.00001 0.85933 A42 0.76086 0.00000 0.00000 -0.00005 -0.00005 0.76081 A43 0.85179 0.00000 0.00000 -0.00013 -0.00013 0.85166 A44 0.85935 0.00000 0.00000 -0.00002 -0.00002 0.85933 A45 2.28787 -0.00001 0.00000 -0.00032 -0.00032 2.28755 A46 0.76086 0.00000 0.00000 -0.00009 -0.00009 0.76077 A47 2.22246 -0.00001 0.00000 -0.00021 -0.00021 2.22225 A48 1.51987 -0.00001 0.00000 -0.00010 -0.00010 1.51978 A49 1.43562 0.00000 0.00000 0.00008 0.00008 1.43570 A50 1.49321 0.00000 0.00000 -0.00037 -0.00037 1.49284 A51 2.14089 0.00000 0.00000 0.00009 0.00009 2.14098 A52 2.07695 0.00001 0.00000 0.00023 0.00023 2.07718 A53 2.07485 -0.00001 0.00000 -0.00019 -0.00019 2.07467 A54 1.98640 0.00000 0.00000 0.00010 0.00010 1.98651 A55 0.93495 0.00000 0.00000 -0.00001 -0.00001 0.93494 A56 1.03766 0.00000 0.00000 -0.00003 -0.00003 1.03763 A57 1.67932 0.00000 0.00000 0.00020 0.00020 1.67951 A58 1.90959 0.00000 0.00000 -0.00005 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0.00000 -0.00034 -0.00034 2.22224 A78 1.52028 0.00000 0.00000 -0.00065 -0.00065 1.51964 A79 1.43562 -0.00001 0.00000 0.00007 0.00007 1.43569 A80 1.49296 0.00000 0.00000 -0.00015 -0.00015 1.49281 A81 2.14108 0.00000 0.00000 -0.00013 -0.00013 2.14095 A82 2.07670 0.00001 0.00000 0.00045 0.00045 2.07715 A83 2.07462 0.00001 0.00000 0.00016 0.00016 2.07478 A84 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 D1 -3.10235 0.00000 0.00000 -0.00033 -0.00033 -3.10268 D2 -0.31562 0.00000 0.00000 0.00000 0.00000 -0.31562 D3 -2.33940 0.00000 0.00000 -0.00016 -0.00016 -2.33956 D4 -1.98373 0.00000 0.00000 -0.00014 -0.00014 -1.98388 D5 0.62533 -0.00001 0.00000 -0.00017 -0.00017 0.62516 D6 -2.87112 0.00000 0.00000 0.00015 0.00015 -2.87096 D7 1.38829 -0.00001 0.00000 0.00000 0.00000 1.38829 D8 1.74395 -0.00001 0.00000 0.00001 0.00001 1.74397 D9 -1.17498 0.00000 0.00000 0.00027 0.00027 -1.17471 D10 1.61175 0.00000 0.00000 0.00060 0.00060 1.61235 D11 -0.41203 0.00000 0.00000 0.00044 0.00044 -0.41159 D12 -0.05637 0.00000 0.00000 0.00046 0.00046 -0.05591 D13 2.54980 0.00000 0.00000 -0.00010 -0.00010 2.54970 D14 3.00861 0.00001 0.00000 0.00000 0.00000 3.00860 D15 2.15573 0.00000 0.00000 -0.00040 -0.00040 2.15533 D16 -1.98354 0.00000 0.00000 -0.00038 -0.00038 -1.98392 D17 3.09900 0.00000 0.00000 0.00037 0.00037 3.09937 D18 -2.72538 0.00001 0.00000 0.00046 0.00046 -2.72491 D19 2.70493 0.00000 0.00000 0.00007 0.00007 2.70500 D20 -1.43434 0.00000 0.00000 0.00009 0.00009 -1.43426 D21 2.07069 0.00000 0.00000 0.00034 0.00034 2.07103 D22 2.52950 0.00001 0.00000 0.00044 0.00044 2.52993 D23 1.67662 0.00000 0.00000 0.00004 0.00004 1.67666 D24 -2.46265 0.00000 0.00000 0.00006 0.00006 -2.46259 D25 3.10240 0.00000 0.00000 0.00020 0.00020 3.10260 D26 -0.62548 0.00000 0.00000 0.00025 0.00025 -0.62523 D27 1.17430 0.00000 0.00000 0.00047 0.00047 1.17478 D28 0.31567 0.00000 0.00000 -0.00011 -0.00011 0.31555 D29 2.87097 0.00000 0.00000 -0.00007 -0.00007 2.87090 D30 -1.61243 0.00000 0.00000 0.00016 0.00016 -1.61227 D31 2.33926 0.00000 0.00000 0.00023 0.00023 2.33950 D32 -1.38862 0.00000 0.00000 0.00028 0.00028 -1.38834 D33 0.41117 0.00000 0.00000 0.00050 0.00050 0.41167 D34 1.98350 0.00000 0.00000 0.00030 0.00030 1.98381 D35 -1.74438 0.00000 0.00000 0.00035 0.00035 -1.74403 D36 0.05541 0.00000 0.00000 0.00057 0.00057 0.05598 D37 2.70509 0.00000 0.00000 -0.00002 -0.00002 2.70506 D38 1.67670 0.00000 0.00000 0.00003 0.00003 1.67673 D39 2.15587 0.00001 0.00000 -0.00029 -0.00029 2.15557 D40 -1.43428 0.00000 0.00000 0.00013 0.00013 -1.43416 D41 -2.46267 0.00000 0.00000 0.00018 0.00018 -2.46249 D42 -1.98351 0.00000 0.00000 -0.00014 -0.00014 -1.98365 D43 3.09917 0.00000 0.00000 0.00024 0.00024 3.09941 D44 2.07079 0.00000 0.00000 0.00029 0.00029 2.07108 D45 2.54995 0.00000 0.00000 -0.00003 -0.00003 2.54992 D46 -2.72513 0.00000 0.00000 0.00023 0.00023 -2.72490 D47 2.52967 0.00000 0.00000 0.00028 0.00028 2.52995 D48 3.00883 0.00000 0.00000 -0.00004 -0.00004 3.00879 D49 -2.41958 0.00000 0.00000 0.00000 0.00000 -2.41957 D50 2.41958 0.00000 0.00000 0.00010 0.00010 2.41968 D51 -3.14132 0.00000 0.00000 -0.00029 -0.00029 3.14157 D52 -1.69787 0.00000 0.00000 0.00026 0.00026 -1.69761 D53 3.14128 0.00001 0.00000 0.00036 0.00036 -3.14155 D54 -2.41962 0.00000 0.00000 -0.00003 -0.00003 -2.41965 D55 3.14137 0.00000 0.00000 0.00029 0.00029 -3.14153 D56 1.69733 0.00001 0.00000 0.00039 0.00039 1.69772 D57 2.41962 0.00000 0.00000 -0.00001 -0.00001 2.41962 D58 0.90265 0.00000 0.00000 0.00016 0.00016 0.90281 D59 -2.70524 0.00000 0.00000 0.00021 0.00021 -2.70503 D60 -1.67683 0.00000 0.00000 0.00017 0.00017 -1.67667 D61 -2.15498 -0.00001 0.00000 -0.00058 -0.00058 -2.15556 D62 1.43410 0.00000 0.00000 0.00012 0.00012 1.43423 D63 2.46251 0.00000 0.00000 0.00008 0.00008 2.46259 D64 1.98437 -0.00001 0.00000 -0.00067 -0.00067 1.98370 D65 -3.09974 0.00000 0.00000 0.00043 0.00043 -3.09931 D66 -2.07134 0.00000 0.00000 0.00039 0.00039 -2.07095 D67 -2.54948 -0.00001 0.00000 -0.00036 -0.00036 -2.54984 D68 2.72454 0.00000 0.00000 0.00044 0.00044 2.72498 D69 -2.53024 0.00000 0.00000 0.00040 0.00040 -2.52984 D70 -3.00839 -0.00001 0.00000 -0.00035 -0.00035 -3.00874 D71 2.02961 -0.00001 0.00000 -0.00037 -0.00037 2.02924 D72 -2.54940 -0.00001 0.00000 -0.00042 -0.00042 -2.54982 D73 -3.00829 -0.00001 0.00000 -0.00040 -0.00040 -3.00869 D74 -2.15488 -0.00001 0.00000 -0.00065 -0.00065 -2.15554 D75 1.98427 -0.00001 0.00000 -0.00053 -0.00053 1.98374 D76 -3.09965 0.00000 0.00000 0.00031 0.00031 -3.09934 D77 2.72466 0.00000 0.00000 0.00033 0.00033 2.72499 D78 -2.70513 0.00000 0.00000 0.00008 0.00008 -2.70505 D79 1.43403 0.00000 0.00000 0.00020 0.00020 1.43423 D80 -2.07120 0.00000 0.00000 0.00020 0.00020 -2.07100 D81 -2.53008 0.00000 0.00000 0.00022 0.00022 -2.52986 D82 -1.67668 0.00000 0.00000 -0.00003 -0.00003 -1.67671 D83 2.46248 0.00000 0.00000 0.00010 0.00010 2.46257 D84 2.02917 -0.00001 0.00000 0.00021 0.00021 2.02938 D85 0.90294 0.00000 0.00000 -0.00018 -0.00018 0.90276 D86 -0.41199 0.00000 0.00000 0.00048 0.00048 -0.41151 D87 -0.05641 0.00001 0.00000 0.00063 0.00063 -0.05578 D88 -1.17479 0.00000 0.00000 0.00007 0.00007 -1.17472 D89 1.61209 0.00000 0.00000 0.00026 0.00026 1.61234 D90 -2.33998 0.00001 0.00000 0.00057 0.00057 -2.33941 D91 -1.98440 0.00001 0.00000 0.00072 0.00072 -1.98368 D92 -3.10279 0.00000 0.00000 0.00016 0.00016 -3.10262 D93 -0.31591 0.00001 0.00000 0.00035 0.00035 -0.31556 D94 1.38800 0.00000 0.00000 0.00027 0.00027 1.38828 D95 1.74358 0.00000 0.00000 0.00042 0.00042 1.74400 D96 0.62520 -0.00001 0.00000 -0.00014 -0.00014 0.62506 D97 -2.87111 0.00000 0.00000 0.00005 0.00005 -2.87106 D98 0.41118 0.00000 0.00000 0.00048 0.00048 0.41166 D99 2.33965 0.00000 0.00000 -0.00035 -0.00035 2.33930 D100 -1.38868 0.00000 0.00000 0.00048 0.00048 -1.38820 D101 0.05545 0.00000 0.00000 0.00053 0.00053 0.05599 D102 1.98393 0.00000 0.00000 -0.00030 -0.00030 1.98363 D103 -1.74440 0.00000 0.00000 0.00053 0.00053 -1.74387 D104 1.17422 0.00000 0.00000 0.00061 0.00061 1.17483 D105 3.10269 0.00000 0.00000 -0.00022 -0.00022 3.10247 D106 -0.62564 0.00000 0.00000 0.00061 0.00061 -0.62503 D107 -1.61267 0.00000 0.00000 0.00043 0.00043 -1.61224 D108 0.31581 0.00000 0.00000 -0.00040 -0.00040 0.31541 D109 2.87066 0.00000 0.00000 0.00043 0.00043 2.87109 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000897 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-7.822585D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0202 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6766 -DE/DX = 0.0 ! ! R6 R(1,11) 2.457 -DE/DX = 0.0 ! ! R7 R(1,12) 2.392 -DE/DX = 0.0 ! ! R8 R(2,5) 1.3894 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6765 -DE/DX = 0.0 ! ! R11 R(2,10) 2.879 -DE/DX = 0.0 ! ! R12 R(2,12) 2.7765 -DE/DX = 0.0 ! ! R13 R(2,13) 2.6766 -DE/DX = 0.0 ! ! R14 R(2,16) 2.777 -DE/DX = 0.0 ! ! R15 R(3,9) 2.4566 -DE/DX = 0.0 ! ! R16 R(4,9) 2.3923 -DE/DX = 0.0 ! ! R17 R(4,10) 2.7768 -DE/DX = 0.0 ! ! R18 R(5,7) 1.076 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(5,10) 2.6768 -DE/DX = 0.0 ! ! R21 R(5,13) 2.0201 -DE/DX = 0.0 ! ! R22 R(5,15) 2.457 -DE/DX = 0.0 ! ! R23 R(5,16) 2.3921 -DE/DX = 0.0 ! ! R24 R(7,13) 2.4568 -DE/DX = 0.0 ! ! R25 R(8,10) 2.7772 -DE/DX = 0.0 ! ! R26 R(8,13) 2.392 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.0743 -DE/DX = 0.0 ! ! R30 R(10,13) 1.3894 -DE/DX = 0.0 ! ! R31 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R32 R(13,15) 1.076 -DE/DX = 0.0 ! ! R33 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0054 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8752 -DE/DX = 0.0 ! ! A3 A(2,1,11) 127.3269 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8205 -DE/DX = 0.0 ! ! A5 A(3,1,10) 131.057 -DE/DX = 0.0 ! ! A6 A(3,1,11) 87.0616 -DE/DX = 0.0 ! ! A7 A(3,1,12) 85.525 -DE/DX = 0.0 ! ! A8 A(4,1,11) 82.2766 -DE/DX = 0.0 ! ! A9 A(4,1,12) 122.6845 -DE/DX = 0.0 ! ! A10 A(10,1,11) 48.7981 -DE/DX = 0.0 ! ! A11 A(10,1,12) 49.2399 -DE/DX = 0.0 ! ! A12 A(11,1,12) 43.5901 -DE/DX = 0.0 ! ! A13 A(1,2,5) 120.5016 -DE/DX = 0.0 ! ! A14 A(1,2,6) 118.1878 -DE/DX = 0.0 ! ! A15 A(1,2,13) 96.2218 -DE/DX = 0.0 ! ! A16 A(1,2,16) 106.9354 -DE/DX = 0.0 ! ! A17 A(5,2,6) 118.1876 -DE/DX = 0.0 ! ! A18 A(5,2,9) 96.2273 -DE/DX = 0.0 ! ! A19 A(5,2,12) 106.9383 -DE/DX = 0.0 ! ! A20 A(6,2,9) 109.3957 -DE/DX = 0.0 ! ! A21 A(6,2,10) 122.466 -DE/DX = 0.0 ! ! A22 A(6,2,12) 86.7942 -DE/DX = 0.0 ! ! A23 A(6,2,13) 109.4072 -DE/DX = 0.0 ! ! A24 A(6,2,16) 86.8087 -DE/DX = 0.0 ! ! A25 A(9,2,13) 53.5703 -DE/DX = 0.0 ! ! A26 A(9,2,16) 59.4525 -DE/DX = 0.0 ! ! A27 A(10,2,12) 44.1449 -DE/DX = 0.0 ! ! A28 A(10,2,16) 44.142 -DE/DX = 0.0 ! ! A29 A(12,2,13) 59.4586 -DE/DX = 0.0 ! ! A30 A(12,2,16) 54.8084 -DE/DX = 0.0 ! ! A31 A(2,5,7) 118.9931 -DE/DX = 0.0 ! ! A32 A(2,5,8) 118.8758 -DE/DX = 0.0 ! ! A33 A(2,5,15) 127.3305 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8252 -DE/DX = 0.0 ! ! A35 A(7,5,10) 131.0725 -DE/DX = 0.0 ! ! A36 A(7,5,15) 87.0949 -DE/DX = 0.0 ! ! A37 A(7,5,16) 85.5291 -DE/DX = 0.0 ! ! A38 A(8,5,15) 82.2535 -DE/DX = 0.0 ! ! A39 A(8,5,16) 122.6738 -DE/DX = 0.0 ! ! A40 A(10,5,15) 48.7966 -DE/DX = 0.0 ! ! A41 A(10,5,16) 49.2364 -DE/DX = 0.0 ! ! A42 A(15,5,16) 43.594 -DE/DX = 0.0 ! ! A43 A(2,9,3) 48.8039 -DE/DX = 0.0 ! ! A44 A(2,9,4) 49.2372 -DE/DX = 0.0 ! ! A45 A(2,9,11) 131.085 -DE/DX = 0.0 ! ! A46 A(3,9,4) 43.5942 -DE/DX = 0.0 ! ! A47 A(3,9,10) 127.3374 -DE/DX = 0.0 ! ! A48 A(3,9,11) 87.0823 -DE/DX = 0.0 ! ! A49 A(3,9,12) 82.2551 -DE/DX = 0.0 ! ! A50 A(4,9,11) 85.5546 -DE/DX = 0.0 ! ! A51 A(4,9,12) 122.664 -DE/DX = 0.0 ! ! A52 A(10,9,11) 119.0004 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8804 -DE/DX = 0.0 ! ! A54 A(11,9,12) 113.8124 -DE/DX = 0.0 ! ! A55 A(1,10,5) 53.5687 -DE/DX = 0.0 ! ! A56 A(1,10,8) 59.4533 -DE/DX = 0.0 ! ! A57 A(1,10,13) 96.2178 -DE/DX = 0.0 ! ! A58 A(1,10,14) 109.4115 -DE/DX = 0.0 ! ! A59 A(2,10,4) 44.1414 -DE/DX = 0.0 ! ! A60 A(2,10,8) 44.1402 -DE/DX = 0.0 ! ! A61 A(2,10,14) 122.4824 -DE/DX = 0.0 ! ! A62 A(4,10,5) 59.4539 -DE/DX = 0.0 ! ! A63 A(4,10,8) 54.8085 -DE/DX = 0.0 ! ! A64 A(4,10,13) 106.9258 -DE/DX = 0.0 ! ! A65 A(4,10,14) 86.8126 -DE/DX = 0.0 ! ! A66 A(5,10,9) 96.2179 -DE/DX = 0.0 ! ! A67 A(5,10,14) 109.4212 -DE/DX = 0.0 ! ! A68 A(8,10,9) 106.9339 -DE/DX = 0.0 ! ! A69 A(8,10,14) 86.8257 -DE/DX = 0.0 ! ! A70 A(9,10,13) 120.4931 -DE/DX = 0.0 ! ! A71 A(9,10,14) 118.1946 -DE/DX = 0.0 ! ! A72 A(13,10,14) 118.1917 -DE/DX = 0.0 ! ! A73 A(2,13,7) 48.8015 -DE/DX = 0.0 ! ! A74 A(2,13,8) 49.2398 -DE/DX = 0.0 ! ! A75 A(2,13,15) 131.0889 -DE/DX = 0.0 ! ! A76 A(7,13,8) 43.5951 -DE/DX = 0.0 ! ! A77 A(7,13,10) 127.3443 -DE/DX = 0.0 ! ! A78 A(7,13,15) 87.1058 -DE/DX = 0.0 ! ! A79 A(7,13,16) 82.2547 -DE/DX = 0.0 ! ! A80 A(8,13,15) 85.5403 -DE/DX = 0.0 ! ! A81 A(8,13,16) 122.6747 -DE/DX = 0.0 ! ! A82 A(10,13,15) 118.9861 -DE/DX = 0.0 ! ! A83 A(10,13,16) 118.8669 -DE/DX = 0.0 ! ! A84 A(15,13,16) 113.8268 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.7517 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -18.0836 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -134.0376 -DE/DX = 0.0 ! ! D4 D(3,1,2,16) -113.6595 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) 35.829 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) -164.5029 -DE/DX = 0.0 ! ! D7 D(4,1,2,13) 79.5431 -DE/DX = 0.0 ! ! D8 D(4,1,2,16) 99.9212 -DE/DX = 0.0 ! ! D9 D(11,1,2,5) -67.3217 -DE/DX = 0.0 ! ! D10 D(11,1,2,6) 92.3464 -DE/DX = 0.0 ! ! D11 D(11,1,2,13) -23.6076 -DE/DX = 0.0 ! ! D12 D(11,1,2,16) -3.2295 -DE/DX = 0.0 ! ! D13 D(3,1,10,5) 146.0927 -DE/DX = 0.0 ! ! D14 D(3,1,10,8) 172.3804 -DE/DX = 0.0 ! ! D15 D(3,1,10,13) 123.5143 -DE/DX = 0.0 ! ! D16 D(3,1,10,14) -113.6487 -DE/DX = 0.0 ! ! D17 D(11,1,10,5) 177.5597 -DE/DX = 0.0 ! ! D18 D(11,1,10,8) -156.1526 -DE/DX = 0.0 ! ! D19 D(11,1,10,13) 154.9812 -DE/DX = 0.0 ! ! D20 D(11,1,10,14) -82.1818 -DE/DX = 0.0 ! ! D21 D(12,1,10,5) 118.6418 -DE/DX = 0.0 ! ! D22 D(12,1,10,8) 144.9295 -DE/DX = 0.0 ! ! D23 D(12,1,10,13) 96.0633 -DE/DX = 0.0 ! ! D24 D(12,1,10,14) -141.0997 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) 177.7544 -DE/DX = 0.0 ! ! D26 D(1,2,5,8) -35.8375 -DE/DX = 0.0 ! ! D27 D(1,2,5,15) 67.2827 -DE/DX = 0.0 ! ! D28 D(6,2,5,7) 18.0863 -DE/DX = 0.0 ! ! D29 D(6,2,5,8) 164.4944 -DE/DX = 0.0 ! ! D30 D(6,2,5,15) -92.3855 -DE/DX = 0.0 ! ! D31 D(9,2,5,7) 134.0299 -DE/DX = 0.0 ! ! D32 D(9,2,5,8) -79.562 -DE/DX = 0.0 ! ! D33 D(9,2,5,15) 23.5582 -DE/DX = 0.0 ! ! D34 D(12,2,5,7) 113.6464 -DE/DX = 0.0 ! ! D35 D(12,2,5,8) -99.9455 -DE/DX = 0.0 ! ! D36 D(12,2,5,15) 3.1747 -DE/DX = 0.0 ! ! D37 D(5,2,9,3) 154.9901 -DE/DX = 0.0 ! ! D38 D(5,2,9,4) 96.068 -DE/DX = 0.0 ! ! D39 D(5,2,9,11) 123.522 -DE/DX = 0.0 ! ! D40 D(6,2,9,3) -82.1784 -DE/DX = 0.0 ! ! D41 D(6,2,9,4) -141.1005 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) -113.6465 -DE/DX = 0.0 ! ! D43 D(13,2,9,3) 177.5695 -DE/DX = 0.0 ! ! D44 D(13,2,9,4) 118.6474 -DE/DX = 0.0 ! ! D45 D(13,2,9,11) 146.1014 -DE/DX = 0.0 ! ! D46 D(16,2,9,3) -156.1383 -DE/DX = 0.0 ! ! D47 D(16,2,9,4) 144.9395 -DE/DX = 0.0 ! ! D48 D(16,2,9,11) 172.3935 -DE/DX = 0.0 ! ! D49 D(6,2,10,4) -138.6314 -DE/DX = 0.0 ! ! D50 D(6,2,10,8) 138.6316 -DE/DX = 0.0 ! ! D51 D(6,2,10,14) 180.0157 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) -97.281 -DE/DX = 0.0 ! ! D53 D(12,2,10,8) -180.018 -DE/DX = 0.0 ! ! D54 D(12,2,10,14) -138.6339 -DE/DX = 0.0 ! ! D55 D(16,2,10,4) -180.013 -DE/DX = 0.0 ! ! D56 D(16,2,10,8) 97.25 -DE/DX = 0.0 ! ! D57 D(16,2,10,14) 138.6341 -DE/DX = 0.0 ! ! D58 D(9,2,12,1) 51.7181 -DE/DX = 0.0 ! ! D59 D(1,2,13,7) -154.9987 -DE/DX = 0.0 ! ! D60 D(1,2,13,8) -96.0754 -DE/DX = 0.0 ! ! D61 D(1,2,13,15) -123.471 -DE/DX = 0.0 ! ! D62 D(6,2,13,7) 82.1681 -DE/DX = 0.0 ! ! D63 D(6,2,13,8) 141.0914 -DE/DX = 0.0 ! ! D64 D(6,2,13,15) 113.6958 -DE/DX = 0.0 ! ! D65 D(9,2,13,7) -177.6023 -DE/DX = 0.0 ! ! D66 D(9,2,13,8) -118.6791 -DE/DX = 0.0 ! ! D67 D(9,2,13,15) -146.0746 -DE/DX = 0.0 ! ! D68 D(12,2,13,7) 156.1045 -DE/DX = 0.0 ! ! D69 D(12,2,13,8) -144.9723 -DE/DX = 0.0 ! ! D70 D(12,2,13,15) -172.3678 -DE/DX = 0.0 ! ! D71 D(1,4,9,10) 116.288 -DE/DX = 0.0 ! ! D72 D(7,5,10,1) -146.07 -DE/DX = 0.0 ! ! D73 D(7,5,10,4) -172.3621 -DE/DX = 0.0 ! ! D74 D(7,5,10,9) -123.4658 -DE/DX = 0.0 ! ! D75 D(7,5,10,14) 113.6904 -DE/DX = 0.0 ! ! D76 D(15,5,10,1) -177.5967 -DE/DX = 0.0 ! ! D77 D(15,5,10,4) 156.1112 -DE/DX = 0.0 ! ! D78 D(15,5,10,9) -154.9924 -DE/DX = 0.0 ! ! D79 D(15,5,10,14) 82.1638 -DE/DX = 0.0 ! ! D80 D(16,5,10,1) -118.6709 -DE/DX = 0.0 ! ! D81 D(16,5,10,4) -144.963 -DE/DX = 0.0 ! ! D82 D(16,5,10,9) -96.0667 -DE/DX = 0.0 ! ! D83 D(16,5,10,14) 141.0895 -DE/DX = 0.0 ! ! D84 D(13,5,16,2) 116.2629 -DE/DX = 0.0 ! ! D85 D(5,8,10,13) 51.7344 -DE/DX = 0.0 ! ! D86 D(3,9,10,5) -23.6051 -DE/DX = 0.0 ! ! D87 D(3,9,10,8) -3.232 -DE/DX = 0.0 ! ! D88 D(3,9,10,13) -67.3106 -DE/DX = 0.0 ! ! D89 D(3,9,10,14) 92.3657 -DE/DX = 0.0 ! ! D90 D(11,9,10,5) -134.071 -DE/DX = 0.0 ! ! D91 D(11,9,10,8) -113.6979 -DE/DX = 0.0 ! ! D92 D(11,9,10,13) -177.7765 -DE/DX = 0.0 ! ! D93 D(11,9,10,14) -18.1002 -DE/DX = 0.0 ! ! D94 D(12,9,10,5) 79.5268 -DE/DX = 0.0 ! ! D95 D(12,9,10,8) 99.8998 -DE/DX = 0.0 ! ! D96 D(12,9,10,13) 35.8212 -DE/DX = 0.0 ! ! D97 D(12,9,10,14) -164.5025 -DE/DX = 0.0 ! ! D98 D(1,10,13,7) 23.5588 -DE/DX = 0.0 ! ! D99 D(1,10,13,15) 134.0523 -DE/DX = 0.0 ! ! D100 D(1,10,13,16) -79.5652 -DE/DX = 0.0 ! ! D101 D(4,10,13,7) 3.1773 -DE/DX = 0.0 ! ! D102 D(4,10,13,15) 113.6707 -DE/DX = 0.0 ! ! D103 D(4,10,13,16) -99.9468 -DE/DX = 0.0 ! ! D104 D(9,10,13,7) 67.2777 -DE/DX = 0.0 ! ! D105 D(9,10,13,15) 177.7712 -DE/DX = 0.0 ! ! D106 D(9,10,13,16) -35.8464 -DE/DX = 0.0 ! ! D107 D(14,10,13,7) -92.3991 -DE/DX = 0.0 ! ! D108 D(14,10,13,15) 18.0943 -DE/DX = 0.0 ! ! D109 D(14,10,13,16) 164.4768 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730670 0.143432 -2.381931 2 6 0 1.938329 -0.539663 -2.452399 3 1 0 -0.155947 -0.322369 -2.775250 4 1 0 0.734254 1.213958 -2.470939 5 6 0 3.093365 0.012475 -1.912608 6 1 0 1.912148 -1.602495 -2.617279 7 1 0 4.007893 -0.553368 -1.948299 8 1 0 3.237935 1.075133 -1.973741 9 6 0 0.333952 0.081528 -0.402069 10 6 0 1.488670 0.633980 0.137758 11 1 0 -0.580876 0.646770 -0.366114 12 1 0 0.189792 -0.981269 -0.341290 13 6 0 2.696629 -0.048929 0.067177 14 1 0 1.514546 1.696773 0.302886 15 1 0 3.582927 0.417197 0.460909 16 1 0 2.693158 -1.119449 0.156375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389252 0.000000 3 H 1.075993 2.130127 0.000000 4 H 1.074226 2.127282 1.801489 0.000000 5 C 2.412413 1.389367 3.378505 2.705680 0.000000 6 H 2.121212 1.075864 2.437354 3.056348 2.121311 7 H 3.378425 2.130118 4.251443 3.756769 1.076017 8 H 2.705747 2.127359 3.756843 2.556345 1.074188 9 C 2.020166 2.676520 2.456649 2.392251 3.146562 10 C 2.676571 2.878983 3.479221 2.776837 2.676810 11 H 2.457035 3.479454 2.631298 2.545891 4.036585 12 H 2.392011 2.776541 2.545161 3.106584 3.447797 13 C 3.146446 2.676584 4.036254 3.447874 2.020078 14 H 3.199308 3.573910 4.042573 2.921656 3.199679 15 H 4.036341 3.479604 4.999885 4.164793 2.457041 16 H 3.448075 2.776981 4.164992 4.023043 2.392092 6 7 8 9 10 6 H 0.000000 7 H 2.437283 0.000000 8 H 3.056394 1.801527 0.000000 9 C 3.199030 4.036305 3.448263 0.000000 10 C 3.573707 3.479642 2.777224 1.389240 0.000000 11 H 4.042537 5.000044 4.165486 1.075966 2.130040 12 H 2.921054 4.164550 4.023042 1.074250 2.127346 13 C 3.199262 2.456830 2.392043 2.412354 1.389428 14 H 4.423869 4.043235 2.922249 2.121268 1.075856 15 H 4.043005 2.631895 2.545470 3.378348 2.130101 16 H 2.921723 2.545314 3.106503 2.705560 2.127357 11 12 13 14 15 11 H 0.000000 12 H 1.801404 0.000000 13 C 3.378428 2.705612 0.000000 14 H 2.437388 3.056443 2.121404 0.000000 15 H 4.251343 3.756673 1.076021 2.437311 0.000000 16 H 3.756571 2.556093 1.074235 3.056419 1.801585 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 0.976085 -1.206778 -0.256934 2 6 0 1.412436 -0.000996 0.277585 3 1 0 1.299029 -2.126628 0.198416 4 1 0 0.821929 -1.278472 -1.317621 5 6 0 0.977737 1.205635 -0.256660 6 1 0 1.804064 -0.001400 1.279638 7 1 0 1.302132 2.124815 0.199071 8 1 0 0.823816 1.277873 -1.317306 9 6 0 -0.977644 -1.205507 0.256888 10 6 0 -1.412503 0.000802 -0.277625 11 1 0 -1.302210 -2.124896 -0.198175 12 1 0 -0.823279 -1.277405 1.317556 13 6 0 -0.976032 1.206847 0.256661 14 1 0 -1.804416 0.000958 -1.279559 15 1 0 -1.299502 2.126446 -0.198888 16 1 0 -0.822039 1.278687 1.317371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906204 4.0343341 2.4718635 ********************************************************************** 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 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03222 -0.95525 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65469 -0.63080 -0.60685 Alpha occ. eigenvalues -- -0.57220 -0.52886 -0.50794 -0.50756 -0.50294 Alpha occ. eigenvalues -- -0.47901 -0.33719 -0.28101 Alpha virt. eigenvalues -- 0.14408 0.20688 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34113 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41869 0.53023 0.53981 Alpha virt. eigenvalues -- 0.57305 0.57351 0.88000 0.88846 0.89374 Alpha virt. eigenvalues -- 0.93603 0.97945 0.98261 1.06956 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12128 1.14700 1.20028 Alpha virt. eigenvalues -- 1.26123 1.28945 1.29574 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40631 1.41956 1.43378 Alpha virt. eigenvalues -- 1.45968 1.48845 1.61266 1.62730 1.67698 Alpha virt. eigenvalues -- 1.77728 1.95862 2.00066 2.28247 2.30817 Alpha virt. eigenvalues -- 2.75420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373344 0.438497 0.387634 0.397085 -0.112850 -0.042393 2 C 0.438497 5.303823 -0.044482 -0.049720 0.438377 0.407697 3 H 0.387634 -0.044482 0.471752 -0.024072 0.003386 -0.002379 4 H 0.397085 -0.049720 -0.024072 0.474372 0.000553 0.002275 5 C -0.112850 0.438377 0.003386 0.000553 5.373202 -0.042383 6 H -0.042393 0.407697 -0.002379 0.002275 -0.042383 0.468765 7 H 0.003387 -0.044492 -0.000062 -0.000042 0.387633 -0.002379 8 H 0.000557 -0.049709 -0.000042 0.001854 0.397072 0.002274 9 C 0.093204 -0.055859 -0.010565 -0.021004 -0.018446 0.000217 10 C -0.055852 -0.052689 0.001085 -0.006391 -0.055813 0.000010 11 H -0.010546 0.001085 -0.000293 -0.000563 0.000187 -0.000016 12 H -0.021028 -0.006398 -0.000564 0.000959 0.000461 0.000399 13 C -0.018456 -0.055857 0.000187 0.000461 0.093423 0.000218 14 H 0.000216 0.000010 -0.000016 0.000398 0.000218 0.000004 15 H 0.000187 0.001085 0.000000 -0.000011 -0.010559 -0.000016 16 H 0.000461 -0.006389 -0.000011 -0.000005 -0.021025 0.000398 7 8 9 10 11 12 1 C 0.003387 0.000557 0.093204 -0.055852 -0.010546 -0.021028 2 C -0.044492 -0.049709 -0.055859 -0.052689 0.001085 -0.006398 3 H -0.000062 -0.000042 -0.010565 0.001085 -0.000293 -0.000564 4 H -0.000042 0.001854 -0.021004 -0.006391 -0.000563 0.000959 5 C 0.387633 0.397072 -0.018446 -0.055813 0.000187 0.000461 6 H -0.002379 0.002274 0.000217 0.000010 -0.000016 0.000399 7 H 0.471781 -0.024067 0.000187 0.001085 0.000000 -0.000011 8 H -0.024067 0.474360 0.000461 -0.006382 -0.000011 -0.000005 9 C 0.000187 0.000461 5.373342 0.438485 0.387638 0.397088 10 C 0.001085 -0.006382 0.438485 5.303793 -0.044488 -0.049708 11 H 0.000000 -0.000011 0.387638 -0.044488 0.471765 -0.024084 12 H -0.000011 -0.000005 0.397088 -0.049708 -0.024084 0.474402 13 C -0.010567 -0.021020 -0.112870 0.438373 0.003387 0.000552 14 H -0.000016 0.000397 -0.042385 0.407697 -0.002379 0.002274 15 H -0.000292 -0.000563 0.003388 -0.044496 -0.000062 -0.000042 16 H -0.000564 0.000959 0.000555 -0.049718 -0.000042 0.001854 13 14 15 16 1 C -0.018456 0.000216 0.000187 0.000461 2 C -0.055857 0.000010 0.001085 -0.006389 3 H 0.000187 -0.000016 0.000000 -0.000011 4 H 0.000461 0.000398 -0.000011 -0.000005 5 C 0.093423 0.000218 -0.010559 -0.021025 6 H 0.000218 0.000004 -0.000016 0.000398 7 H -0.010567 -0.000016 -0.000292 -0.000564 8 H -0.021020 0.000397 -0.000563 0.000959 9 C -0.112870 -0.042385 0.003388 0.000555 10 C 0.438373 0.407697 -0.044496 -0.049718 11 H 0.003387 -0.002379 -0.000062 -0.000042 12 H 0.000552 0.002274 -0.000042 0.001854 13 C 5.373280 -0.042370 0.387630 0.397076 14 H -0.042370 0.468735 -0.002379 0.002273 15 H 0.387630 -0.002379 0.471802 -0.024067 16 H 0.397076 0.002273 -0.024067 0.474397 Mulliken atomic charges: 1 1 C -0.433444 2 C -0.224979 3 H 0.218443 4 H 0.223851 5 C -0.433437 6 H 0.207311 7 H 0.218420 8 H 0.223865 9 C -0.433435 10 C -0.224989 11 H 0.218424 12 H 0.223850 13 C -0.433447 14 H 0.207323 15 H 0.218395 16 H 0.223847 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008850 2 C -0.017667 5 C 0.008848 9 C 0.008839 10 C -0.017666 13 C 0.008796 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0005 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3764 YY= -35.6430 ZZ= -36.8761 XY= 0.0062 XZ= 2.0256 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3221 ZZ= 2.0891 XY= 0.0062 XZ= 2.0256 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0053 YYY= -0.0063 ZZZ= -0.0003 XYY= -0.0009 XXY= 0.0010 XXZ= -0.0024 XZZ= 0.0008 YZZ= 0.0006 YYZ= 0.0011 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5946 YYYY= -308.2408 ZZZZ= -86.4953 XXXY= 0.0433 XXXZ= 13.2352 YYYX= 0.0149 YYYZ= -0.0112 ZZZX= 2.6534 ZZZY= -0.0025 XXYY= -111.4763 XXZZ= -73.4545 YYZZ= -68.8240 XXYZ= -0.0032 YYXZ= 4.0265 ZZXY= 0.0007 N-N= 2.317644052928D+02 E-N=-1.001869537587D+03 KE= 2.312266892430D+02 1|1|UNPC-CHWS-LAP65|FTS|RHF|3-21G|C6H10|SL2010|26-Nov-2012|0||# opt=(c alcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required ||0,1|C,0.7306704219,0.1434318288,-2.381930959|C,1.9383287109,-0.53966 26576,-2.4523993517|H,-0.1559468796,-0.3223689312,-2.7752496079|H,0.73 42536404,1.2139584443,-2.4709393784|C,3.093364796,0.0124750011,-1.9126 075213|H,1.9121483829,-1.6024948804,-2.6172785349|H,4.0078930618,-0.55 33675846,-1.9482987318|H,3.2379353068,1.0751334455,-1.9737405926|C,0.3 339524343,0.0815282968,-0.402068579|C,1.4886701827,0.633979779,0.13775 79853|H,-0.5808758161,0.6467703895,-0.3661138071|H,0.189791588,-0.9812 686419,-0.3412902292|C,2.6966292434,-0.0489285067,0.0671768126|H,1.514 5456425,1.6967733491,0.3028860772|H,3.5829265302,0.4171971051,0.460908 543|H,2.6931583839,-1.1194485668,0.1563747648||Version=EM64W-G09RevC.0 1|State=1-A|HF=-231.6193224|RMSD=2.917e-009|RMSF=3.226e-005|Dipole=-0. 0002227,0.0000234,0.0000638|Quadrupole=2.2049992,1.9326072,-4.1376064, -0.0543117,1.3190475,0.1255863|PG=C01 [X(C6H10)]||@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 17:43:01 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\sl2010\Desktop\Module 3\CHAIR_BOAT\CHAIR_TS_OPT_FREQ_1_SL2010.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7306704219,0.1434318288,-2.381930959 C,0,1.9383287109,-0.5396626576,-2.4523993517 H,0,-0.1559468796,-0.3223689312,-2.7752496079 H,0,0.7342536404,1.2139584443,-2.4709393784 C,0,3.093364796,0.0124750011,-1.9126075213 H,0,1.9121483829,-1.6024948804,-2.6172785349 H,0,4.0078930618,-0.5533675846,-1.9482987318 H,0,3.2379353068,1.0751334455,-1.9737405926 C,0,0.3339524343,0.0815282968,-0.402068579 C,0,1.4886701827,0.633979779,0.1377579853 H,0,-0.5808758161,0.6467703895,-0.3661138071 H,0,0.189791588,-0.9812686419,-0.3412902292 C,0,2.6966292434,-0.0489285067,0.0671768126 H,0,1.5145456425,1.6967733491,0.3028860772 H,0,3.5829265302,0.4171971051,0.460908543 H,0,2.6931583839,-1.1194485668,0.1563747648 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0202 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.6766 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.457 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.392 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.3894 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6765 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.879 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.7765 calculate D2E/DX2 analytically ! ! R13 R(2,13) 2.6766 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.777 calculate D2E/DX2 analytically ! ! R15 R(3,9) 2.4566 calculate D2E/DX2 analytically ! ! R16 R(4,9) 2.3923 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.7768 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.6768 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.0201 calculate D2E/DX2 analytically ! ! R22 R(5,15) 2.457 calculate D2E/DX2 analytically ! ! R23 R(5,16) 2.3921 calculate D2E/DX2 analytically ! ! R24 R(7,13) 2.4568 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.7772 calculate D2E/DX2 analytically ! ! R26 R(8,13) 2.392 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3892 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.0743 calculate D2E/DX2 analytically ! ! R30 R(10,13) 1.3894 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.0759 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0054 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8752 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 127.3269 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.8205 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 131.057 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 87.0616 calculate D2E/DX2 analytically ! ! A7 A(3,1,12) 85.525 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 82.2766 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 122.6845 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 48.7981 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 49.2399 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 43.5901 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 120.5016 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 118.1878 calculate D2E/DX2 analytically ! ! A15 A(1,2,13) 96.2218 calculate D2E/DX2 analytically ! ! A16 A(1,2,16) 106.9354 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 118.1876 calculate D2E/DX2 analytically ! ! A18 A(5,2,9) 96.2273 calculate D2E/DX2 analytically ! ! A19 A(5,2,12) 106.9383 calculate D2E/DX2 analytically ! ! A20 A(6,2,9) 109.3957 calculate D2E/DX2 analytically ! ! A21 A(6,2,10) 122.466 calculate D2E/DX2 analytically ! ! A22 A(6,2,12) 86.7942 calculate D2E/DX2 analytically ! ! A23 A(6,2,13) 109.4072 calculate D2E/DX2 analytically ! ! A24 A(6,2,16) 86.8087 calculate D2E/DX2 analytically ! ! A25 A(9,2,13) 53.5703 calculate D2E/DX2 analytically ! ! A26 A(9,2,16) 59.4525 calculate D2E/DX2 analytically ! ! A27 A(10,2,12) 44.1449 calculate D2E/DX2 analytically ! ! A28 A(10,2,16) 44.142 calculate D2E/DX2 analytically ! ! A29 A(12,2,13) 59.4586 calculate D2E/DX2 analytically ! ! A30 A(12,2,16) 54.8084 calculate D2E/DX2 analytically ! ! A31 A(2,5,7) 118.9931 calculate D2E/DX2 analytically ! ! A32 A(2,5,8) 118.8758 calculate D2E/DX2 analytically ! ! A33 A(2,5,15) 127.3305 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 113.8252 calculate D2E/DX2 analytically ! ! A35 A(7,5,10) 131.0725 calculate D2E/DX2 analytically ! ! A36 A(7,5,15) 87.0949 calculate D2E/DX2 analytically ! ! A37 A(7,5,16) 85.5291 calculate D2E/DX2 analytically ! ! A38 A(8,5,15) 82.2535 calculate D2E/DX2 analytically ! ! A39 A(8,5,16) 122.6738 calculate D2E/DX2 analytically ! ! A40 A(10,5,15) 48.7966 calculate D2E/DX2 analytically ! ! A41 A(10,5,16) 49.2364 calculate D2E/DX2 analytically ! ! A42 A(15,5,16) 43.594 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 48.8039 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 49.2372 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 131.085 calculate D2E/DX2 analytically ! ! A46 A(3,9,4) 43.5942 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 127.3374 calculate D2E/DX2 analytically ! ! A48 A(3,9,11) 87.0823 calculate D2E/DX2 analytically ! ! A49 A(3,9,12) 82.2551 calculate D2E/DX2 analytically ! ! A50 A(4,9,11) 85.5546 calculate D2E/DX2 analytically ! ! A51 A(4,9,12) 122.664 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 119.0004 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 118.8804 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 113.8124 calculate D2E/DX2 analytically ! ! A55 A(1,10,5) 53.5687 calculate D2E/DX2 analytically ! ! A56 A(1,10,8) 59.4533 calculate D2E/DX2 analytically ! ! A57 A(1,10,13) 96.2178 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 109.4115 calculate D2E/DX2 analytically ! ! A59 A(2,10,4) 44.1414 calculate D2E/DX2 analytically ! ! A60 A(2,10,8) 44.1402 calculate D2E/DX2 analytically ! ! A61 A(2,10,14) 122.4824 calculate D2E/DX2 analytically ! ! A62 A(4,10,5) 59.4539 calculate D2E/DX2 analytically ! ! A63 A(4,10,8) 54.8085 calculate D2E/DX2 analytically ! ! A64 A(4,10,13) 106.9258 calculate D2E/DX2 analytically ! ! A65 A(4,10,14) 86.8126 calculate D2E/DX2 analytically ! ! A66 A(5,10,9) 96.2179 calculate D2E/DX2 analytically ! ! A67 A(5,10,14) 109.4212 calculate D2E/DX2 analytically ! ! A68 A(8,10,9) 106.9339 calculate D2E/DX2 analytically ! ! A69 A(8,10,14) 86.8257 calculate D2E/DX2 analytically ! ! A70 A(9,10,13) 120.4931 calculate D2E/DX2 analytically ! ! A71 A(9,10,14) 118.1946 calculate D2E/DX2 analytically ! ! A72 A(13,10,14) 118.1917 calculate D2E/DX2 analytically ! ! A73 A(2,13,7) 48.8015 calculate D2E/DX2 analytically ! ! A74 A(2,13,8) 49.2398 calculate D2E/DX2 analytically ! ! A75 A(2,13,15) 131.0889 calculate D2E/DX2 analytically ! ! A76 A(7,13,8) 43.5951 calculate D2E/DX2 analytically ! ! A77 A(7,13,10) 127.3443 calculate D2E/DX2 analytically ! ! A78 A(7,13,15) 87.1058 calculate D2E/DX2 analytically ! ! A79 A(7,13,16) 82.2547 calculate D2E/DX2 analytically ! ! A80 A(8,13,15) 85.5403 calculate D2E/DX2 analytically ! ! A81 A(8,13,16) 122.6747 calculate D2E/DX2 analytically ! ! A82 A(10,13,15) 118.9861 calculate D2E/DX2 analytically ! ! A83 A(10,13,16) 118.8669 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 113.8268 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -177.7517 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -18.0836 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -134.0376 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,16) -113.6595 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) 35.829 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) -164.5029 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,13) 79.5431 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,16) 99.9212 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,5) -67.3217 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,6) 92.3464 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,13) -23.6076 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,16) -3.2295 calculate D2E/DX2 analytically ! ! D13 D(3,1,10,5) 146.0927 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,8) 172.3804 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,13) 123.5143 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,14) -113.6487 calculate D2E/DX2 analytically ! ! D17 D(11,1,10,5) 177.5597 calculate D2E/DX2 analytically ! ! D18 D(11,1,10,8) -156.1526 calculate D2E/DX2 analytically ! ! D19 D(11,1,10,13) 154.9812 calculate D2E/DX2 analytically ! ! D20 D(11,1,10,14) -82.1818 calculate D2E/DX2 analytically ! ! D21 D(12,1,10,5) 118.6418 calculate D2E/DX2 analytically ! ! D22 D(12,1,10,8) 144.9295 calculate D2E/DX2 analytically ! ! D23 D(12,1,10,13) 96.0633 calculate D2E/DX2 analytically ! ! D24 D(12,1,10,14) -141.0997 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,7) 177.7544 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,8) -35.8375 calculate D2E/DX2 analytically ! ! D27 D(1,2,5,15) 67.2827 calculate D2E/DX2 analytically ! ! D28 D(6,2,5,7) 18.0863 calculate D2E/DX2 analytically ! ! D29 D(6,2,5,8) 164.4944 calculate D2E/DX2 analytically ! ! D30 D(6,2,5,15) -92.3855 calculate D2E/DX2 analytically ! ! D31 D(9,2,5,7) 134.0299 calculate D2E/DX2 analytically ! ! D32 D(9,2,5,8) -79.562 calculate D2E/DX2 analytically ! ! D33 D(9,2,5,15) 23.5582 calculate D2E/DX2 analytically ! ! D34 D(12,2,5,7) 113.6464 calculate D2E/DX2 analytically ! ! D35 D(12,2,5,8) -99.9455 calculate D2E/DX2 analytically ! ! D36 D(12,2,5,15) 3.1747 calculate D2E/DX2 analytically ! ! D37 D(5,2,9,3) 154.9901 calculate D2E/DX2 analytically ! ! D38 D(5,2,9,4) 96.068 calculate D2E/DX2 analytically ! ! D39 D(5,2,9,11) 123.522 calculate D2E/DX2 analytically ! ! D40 D(6,2,9,3) -82.1784 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,4) -141.1005 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,11) -113.6465 calculate D2E/DX2 analytically ! ! D43 D(13,2,9,3) 177.5695 calculate D2E/DX2 analytically ! ! D44 D(13,2,9,4) 118.6474 calculate D2E/DX2 analytically ! ! D45 D(13,2,9,11) 146.1014 calculate D2E/DX2 analytically ! ! D46 D(16,2,9,3) -156.1383 calculate D2E/DX2 analytically ! ! D47 D(16,2,9,4) 144.9395 calculate D2E/DX2 analytically ! ! D48 D(16,2,9,11) 172.3935 calculate D2E/DX2 analytically ! ! D49 D(6,2,10,4) -138.6314 calculate D2E/DX2 analytically ! ! D50 D(6,2,10,8) 138.6316 calculate D2E/DX2 analytically ! ! D51 D(6,2,10,14) -179.9843 calculate D2E/DX2 analytically ! ! D52 D(12,2,10,4) -97.281 calculate D2E/DX2 analytically ! ! D53 D(12,2,10,8) 179.982 calculate D2E/DX2 analytically ! ! D54 D(12,2,10,14) -138.6339 calculate D2E/DX2 analytically ! ! D55 D(16,2,10,4) 179.987 calculate D2E/DX2 analytically ! ! D56 D(16,2,10,8) 97.25 calculate D2E/DX2 analytically ! ! D57 D(16,2,10,14) 138.6341 calculate D2E/DX2 analytically ! ! D58 D(9,2,12,1) 51.7181 calculate D2E/DX2 analytically ! ! D59 D(1,2,13,7) -154.9987 calculate D2E/DX2 analytically ! ! D60 D(1,2,13,8) -96.0754 calculate D2E/DX2 analytically ! ! D61 D(1,2,13,15) -123.471 calculate D2E/DX2 analytically ! ! D62 D(6,2,13,7) 82.1681 calculate D2E/DX2 analytically ! ! D63 D(6,2,13,8) 141.0914 calculate D2E/DX2 analytically ! ! D64 D(6,2,13,15) 113.6958 calculate D2E/DX2 analytically ! ! D65 D(9,2,13,7) -177.6023 calculate D2E/DX2 analytically ! ! D66 D(9,2,13,8) -118.6791 calculate D2E/DX2 analytically ! ! D67 D(9,2,13,15) -146.0746 calculate D2E/DX2 analytically ! ! D68 D(12,2,13,7) 156.1045 calculate D2E/DX2 analytically ! ! D69 D(12,2,13,8) -144.9723 calculate D2E/DX2 analytically ! ! D70 D(12,2,13,15) -172.3678 calculate D2E/DX2 analytically ! ! D71 D(1,4,9,10) 116.288 calculate D2E/DX2 analytically ! ! D72 D(7,5,10,1) -146.07 calculate D2E/DX2 analytically ! ! D73 D(7,5,10,4) -172.3621 calculate D2E/DX2 analytically ! ! D74 D(7,5,10,9) -123.4658 calculate D2E/DX2 analytically ! ! D75 D(7,5,10,14) 113.6904 calculate D2E/DX2 analytically ! ! D76 D(15,5,10,1) -177.5967 calculate D2E/DX2 analytically ! ! D77 D(15,5,10,4) 156.1112 calculate D2E/DX2 analytically ! ! D78 D(15,5,10,9) -154.9924 calculate D2E/DX2 analytically ! ! D79 D(15,5,10,14) 82.1638 calculate D2E/DX2 analytically ! ! D80 D(16,5,10,1) -118.6709 calculate D2E/DX2 analytically ! ! D81 D(16,5,10,4) -144.963 calculate D2E/DX2 analytically ! ! D82 D(16,5,10,9) -96.0667 calculate D2E/DX2 analytically ! ! D83 D(16,5,10,14) 141.0895 calculate D2E/DX2 analytically ! ! D84 D(13,5,16,2) 116.2629 calculate D2E/DX2 analytically ! ! D85 D(5,8,10,13) 51.7344 calculate D2E/DX2 analytically ! ! D86 D(3,9,10,5) -23.6051 calculate D2E/DX2 analytically ! ! D87 D(3,9,10,8) -3.232 calculate D2E/DX2 analytically ! ! D88 D(3,9,10,13) -67.3106 calculate D2E/DX2 analytically ! ! D89 D(3,9,10,14) 92.3657 calculate D2E/DX2 analytically ! ! D90 D(11,9,10,5) -134.071 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,8) -113.6979 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,13) -177.7765 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,14) -18.1002 calculate D2E/DX2 analytically ! ! D94 D(12,9,10,5) 79.5268 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,8) 99.8998 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,13) 35.8212 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,14) -164.5025 calculate D2E/DX2 analytically ! ! D98 D(1,10,13,7) 23.5588 calculate D2E/DX2 analytically ! ! D99 D(1,10,13,15) 134.0523 calculate D2E/DX2 analytically ! ! D100 D(1,10,13,16) -79.5652 calculate D2E/DX2 analytically ! ! D101 D(4,10,13,7) 3.1773 calculate D2E/DX2 analytically ! ! D102 D(4,10,13,15) 113.6707 calculate D2E/DX2 analytically ! ! D103 D(4,10,13,16) -99.9468 calculate D2E/DX2 analytically ! ! D104 D(9,10,13,7) 67.2777 calculate D2E/DX2 analytically ! ! D105 D(9,10,13,15) 177.7712 calculate D2E/DX2 analytically ! ! D106 D(9,10,13,16) -35.8464 calculate D2E/DX2 analytically ! ! D107 D(14,10,13,7) -92.3991 calculate D2E/DX2 analytically ! ! D108 D(14,10,13,15) 18.0943 calculate D2E/DX2 analytically ! ! D109 D(14,10,13,16) 164.4768 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 0.730670 0.143432 -2.381931 2 6 0 1.938329 -0.539663 -2.452399 3 1 0 -0.155947 -0.322369 -2.775250 4 1 0 0.734254 1.213958 -2.470939 5 6 0 3.093365 0.012475 -1.912608 6 1 0 1.912148 -1.602495 -2.617279 7 1 0 4.007893 -0.553368 -1.948299 8 1 0 3.237935 1.075133 -1.973741 9 6 0 0.333952 0.081528 -0.402069 10 6 0 1.488670 0.633980 0.137758 11 1 0 -0.580876 0.646770 -0.366114 12 1 0 0.189792 -0.981269 -0.341290 13 6 0 2.696629 -0.048929 0.067177 14 1 0 1.514546 1.696773 0.302886 15 1 0 3.582927 0.417197 0.460909 16 1 0 2.693158 -1.119449 0.156375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389252 0.000000 3 H 1.075993 2.130127 0.000000 4 H 1.074226 2.127282 1.801489 0.000000 5 C 2.412413 1.389367 3.378505 2.705680 0.000000 6 H 2.121212 1.075864 2.437354 3.056348 2.121311 7 H 3.378425 2.130118 4.251443 3.756769 1.076017 8 H 2.705747 2.127359 3.756843 2.556345 1.074188 9 C 2.020166 2.676520 2.456649 2.392251 3.146562 10 C 2.676571 2.878983 3.479221 2.776837 2.676810 11 H 2.457035 3.479454 2.631298 2.545891 4.036585 12 H 2.392011 2.776541 2.545161 3.106584 3.447797 13 C 3.146446 2.676584 4.036254 3.447874 2.020078 14 H 3.199308 3.573910 4.042573 2.921656 3.199679 15 H 4.036341 3.479604 4.999885 4.164793 2.457041 16 H 3.448075 2.776981 4.164992 4.023043 2.392092 6 7 8 9 10 6 H 0.000000 7 H 2.437283 0.000000 8 H 3.056394 1.801527 0.000000 9 C 3.199030 4.036305 3.448263 0.000000 10 C 3.573707 3.479642 2.777224 1.389240 0.000000 11 H 4.042537 5.000044 4.165486 1.075966 2.130040 12 H 2.921054 4.164550 4.023042 1.074250 2.127346 13 C 3.199262 2.456830 2.392043 2.412354 1.389428 14 H 4.423869 4.043235 2.922249 2.121268 1.075856 15 H 4.043005 2.631895 2.545470 3.378348 2.130101 16 H 2.921723 2.545314 3.106503 2.705560 2.127357 11 12 13 14 15 11 H 0.000000 12 H 1.801404 0.000000 13 C 3.378428 2.705612 0.000000 14 H 2.437388 3.056443 2.121404 0.000000 15 H 4.251343 3.756673 1.076021 2.437311 0.000000 16 H 3.756571 2.556093 1.074235 3.056419 1.801585 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 0.976085 -1.206778 -0.256934 2 6 0 1.412436 -0.000996 0.277585 3 1 0 1.299029 -2.126628 0.198416 4 1 0 0.821929 -1.278472 -1.317621 5 6 0 0.977737 1.205635 -0.256660 6 1 0 1.804064 -0.001400 1.279638 7 1 0 1.302132 2.124815 0.199071 8 1 0 0.823816 1.277873 -1.317306 9 6 0 -0.977644 -1.205507 0.256888 10 6 0 -1.412503 0.000802 -0.277625 11 1 0 -1.302210 -2.124896 -0.198175 12 1 0 -0.823279 -1.277405 1.317556 13 6 0 -0.976032 1.206847 0.256661 14 1 0 -1.804416 0.000958 -1.279559 15 1 0 -1.299502 2.126446 -0.198888 16 1 0 -0.822039 1.278687 1.317371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906204 4.0343341 2.4718635 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 231.7644052928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\sl2010\Desktop\Module 3\CHAIR_BOAT\CHAIR_TS_OPT_FREQ_1_SL2010.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) = -231.619322408 A.U. after 1 cycles Convg = 0.7848D-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= 7.08D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.00D-10 5.61D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.00D-11 2.34D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.37D-12 5.02D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.36D-14 8.37D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-12 5.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.88D-08. Inverted reduced A of dimension 298 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 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03222 -0.95525 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65469 -0.63080 -0.60685 Alpha occ. eigenvalues -- -0.57220 -0.52886 -0.50794 -0.50756 -0.50294 Alpha occ. eigenvalues -- -0.47901 -0.33719 -0.28101 Alpha virt. eigenvalues -- 0.14408 0.20688 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34113 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41869 0.53023 0.53981 Alpha virt. eigenvalues -- 0.57305 0.57351 0.88000 0.88846 0.89374 Alpha virt. eigenvalues -- 0.93603 0.97945 0.98261 1.06956 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12128 1.14700 1.20028 Alpha virt. eigenvalues -- 1.26123 1.28945 1.29574 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40631 1.41956 1.43378 Alpha virt. eigenvalues -- 1.45968 1.48845 1.61266 1.62730 1.67698 Alpha virt. eigenvalues -- 1.77728 1.95862 2.00066 2.28247 2.30817 Alpha virt. eigenvalues -- 2.75420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373344 0.438497 0.387634 0.397085 -0.112850 -0.042393 2 C 0.438497 5.303823 -0.044482 -0.049720 0.438377 0.407697 3 H 0.387634 -0.044482 0.471752 -0.024072 0.003386 -0.002379 4 H 0.397085 -0.049720 -0.024072 0.474372 0.000553 0.002275 5 C -0.112850 0.438377 0.003386 0.000553 5.373202 -0.042383 6 H -0.042393 0.407697 -0.002379 0.002275 -0.042383 0.468765 7 H 0.003387 -0.044492 -0.000062 -0.000042 0.387633 -0.002379 8 H 0.000557 -0.049709 -0.000042 0.001854 0.397072 0.002274 9 C 0.093204 -0.055859 -0.010565 -0.021004 -0.018446 0.000217 10 C -0.055852 -0.052689 0.001085 -0.006391 -0.055813 0.000010 11 H -0.010546 0.001085 -0.000293 -0.000563 0.000187 -0.000016 12 H -0.021028 -0.006398 -0.000564 0.000959 0.000461 0.000399 13 C -0.018456 -0.055857 0.000187 0.000461 0.093423 0.000218 14 H 0.000216 0.000010 -0.000016 0.000398 0.000218 0.000004 15 H 0.000187 0.001085 0.000000 -0.000011 -0.010559 -0.000016 16 H 0.000461 -0.006389 -0.000011 -0.000005 -0.021025 0.000398 7 8 9 10 11 12 1 C 0.003387 0.000557 0.093204 -0.055852 -0.010546 -0.021028 2 C -0.044492 -0.049709 -0.055859 -0.052689 0.001085 -0.006398 3 H -0.000062 -0.000042 -0.010565 0.001085 -0.000293 -0.000564 4 H -0.000042 0.001854 -0.021004 -0.006391 -0.000563 0.000959 5 C 0.387633 0.397072 -0.018446 -0.055813 0.000187 0.000461 6 H -0.002379 0.002274 0.000217 0.000010 -0.000016 0.000399 7 H 0.471781 -0.024067 0.000187 0.001085 0.000000 -0.000011 8 H -0.024067 0.474360 0.000461 -0.006382 -0.000011 -0.000005 9 C 0.000187 0.000461 5.373342 0.438485 0.387638 0.397088 10 C 0.001085 -0.006382 0.438485 5.303793 -0.044488 -0.049708 11 H 0.000000 -0.000011 0.387638 -0.044488 0.471765 -0.024084 12 H -0.000011 -0.000005 0.397088 -0.049708 -0.024084 0.474402 13 C -0.010567 -0.021020 -0.112870 0.438373 0.003387 0.000552 14 H -0.000016 0.000397 -0.042385 0.407697 -0.002379 0.002274 15 H -0.000292 -0.000563 0.003388 -0.044496 -0.000062 -0.000042 16 H -0.000564 0.000959 0.000555 -0.049718 -0.000042 0.001854 13 14 15 16 1 C -0.018456 0.000216 0.000187 0.000461 2 C -0.055857 0.000010 0.001085 -0.006389 3 H 0.000187 -0.000016 0.000000 -0.000011 4 H 0.000461 0.000398 -0.000011 -0.000005 5 C 0.093423 0.000218 -0.010559 -0.021025 6 H 0.000218 0.000004 -0.000016 0.000398 7 H -0.010567 -0.000016 -0.000292 -0.000564 8 H -0.021020 0.000397 -0.000563 0.000959 9 C -0.112870 -0.042385 0.003388 0.000555 10 C 0.438373 0.407697 -0.044496 -0.049718 11 H 0.003387 -0.002379 -0.000062 -0.000042 12 H 0.000552 0.002274 -0.000042 0.001854 13 C 5.373280 -0.042370 0.387630 0.397076 14 H -0.042370 0.468735 -0.002379 0.002273 15 H 0.387630 -0.002379 0.471802 -0.024067 16 H 0.397076 0.002273 -0.024067 0.474397 Mulliken atomic charges: 1 1 C -0.433444 2 C -0.224979 3 H 0.218443 4 H 0.223851 5 C -0.433437 6 H 0.207311 7 H 0.218420 8 H 0.223865 9 C -0.433435 10 C -0.224989 11 H 0.218424 12 H 0.223850 13 C -0.433447 14 H 0.207324 15 H 0.218395 16 H 0.223847 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008850 2 C -0.017667 5 C 0.008848 9 C 0.008839 10 C -0.017666 13 C 0.008796 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084209 2 C -0.212612 3 H 0.018074 4 H -0.009708 5 C 0.084301 6 H 0.027455 7 H 0.018011 8 H -0.009707 9 C 0.084277 10 C -0.212599 11 H 0.018053 12 H -0.009728 13 C 0.084246 14 H 0.027472 15 H 0.017993 16 H -0.009738 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092575 2 C -0.185157 3 H 0.000000 4 H 0.000000 5 C 0.092605 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092602 10 C -0.185126 11 H 0.000000 12 H 0.000000 13 C 0.092501 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0005 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3764 YY= -35.6430 ZZ= -36.8761 XY= 0.0062 XZ= 2.0256 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3221 ZZ= 2.0891 XY= 0.0062 XZ= 2.0256 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0053 YYY= -0.0063 ZZZ= -0.0003 XYY= -0.0009 XXY= 0.0010 XXZ= -0.0024 XZZ= 0.0008 YZZ= 0.0006 YYZ= 0.0011 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5946 YYYY= -308.2408 ZZZZ= -86.4953 XXXY= 0.0433 XXXZ= 13.2352 YYYX= 0.0149 YYYZ= -0.0112 ZZZX= 2.6534 ZZZY= -0.0025 XXYY= -111.4763 XXZZ= -73.4545 YYZZ= -68.8240 XXYZ= -0.0032 YYXZ= 4.0265 ZZXY= 0.0007 N-N= 2.317644052928D+02 E-N=-1.001869537519D+03 KE= 2.312266892201D+02 Exact polarizability: 64.165 0.006 70.933 5.810 -0.004 49.763 Approx polarizability: 63.879 0.005 69.181 7.403 -0.006 45.878 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 --- -817.9614 -0.7871 -0.0008 -0.0005 0.0005 0.7390 Low frequencies --- 3.8744 209.5711 396.1417 ****** 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 -- -817.9613 209.5710 396.1417 Red. masses -- 9.8847 2.2187 6.7666 Frc consts -- 3.8966 0.0574 0.6256 IR Inten -- 5.8826 1.5762 0.0000 Raman Activ -- 0.0001 0.0000 16.8705 Depolar (P) -- 0.2243 0.7188 0.3854 Depolar (U) -- 0.3664 0.8364 0.5564 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.24 -0.01 -0.02 4 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 5 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.03 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 11 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 12 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 13 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 16 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.2828 422.0555 497.0534 Red. masses -- 4.3763 1.9981 1.8037 Frc consts -- 0.4533 0.2097 0.2626 IR Inten -- 0.0001 6.3613 0.0000 Raman Activ -- 17.2045 0.0002 3.8763 Depolar (P) -- 0.7500 0.6833 0.5417 Depolar (U) -- 0.8571 0.8119 0.7027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 3 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 4 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 5 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 12 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1435 574.9174 876.2064 Red. masses -- 1.5773 2.6375 1.5995 Frc consts -- 0.2592 0.5136 0.7235 IR Inten -- 1.2929 0.0000 169.3914 Raman Activ -- 0.0000 36.2488 0.1549 Depolar (P) -- 0.7191 0.7496 0.7217 Depolar (U) -- 0.8366 0.8569 0.8384 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 0.00 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.13 0.00 -0.01 3 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.32 -0.03 0.09 4 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.12 -0.02 -0.03 5 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 0.00 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.27 0.00 0.15 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.32 0.03 0.09 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.12 0.02 -0.03 9 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 10 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.16 0.00 -0.02 11 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.40 0.03 0.13 12 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.16 0.04 -0.04 13 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.38 0.00 0.20 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.40 -0.03 0.13 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.16 -0.04 -0.04 10 11 12 A A A Frequencies -- 876.6873 905.3404 909.6801 Red. masses -- 1.3943 1.1817 1.1448 Frc consts -- 0.6314 0.5707 0.5582 IR Inten -- 2.7353 30.2137 0.0056 Raman Activ -- 9.5952 0.0002 0.7402 Depolar (P) -- 0.7219 0.7439 0.7500 Depolar (U) -- 0.8385 0.8532 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 2 6 -0.13 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 3 1 0.35 -0.02 -0.17 -0.42 -0.02 0.16 -0.21 0.11 0.26 4 1 -0.15 0.06 0.04 -0.18 -0.03 0.05 0.28 -0.20 -0.07 5 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 6 1 0.45 0.00 -0.18 0.00 -0.11 0.00 0.00 -0.06 0.00 7 1 0.35 0.01 -0.17 0.42 -0.02 -0.16 0.21 0.11 -0.26 8 1 -0.15 -0.06 0.04 0.18 -0.03 -0.05 -0.28 -0.20 0.07 9 6 0.00 -0.03 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 10 6 0.09 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 11 1 -0.26 -0.02 0.14 0.42 -0.02 -0.17 -0.20 -0.11 0.25 12 1 0.12 0.05 -0.03 0.18 -0.03 -0.05 0.29 0.19 -0.07 13 6 0.00 0.03 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 14 1 -0.37 0.00 0.14 0.00 -0.11 0.00 0.00 0.06 0.00 15 1 -0.26 0.02 0.14 -0.42 -0.02 0.17 0.20 -0.11 -0.25 16 1 0.12 -0.05 -0.03 -0.18 -0.03 0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.1892 1087.0857 1097.1024 Red. masses -- 1.2974 1.9479 1.2734 Frc consts -- 0.7940 1.3563 0.9031 IR Inten -- 3.4761 0.0004 38.3393 Raman Activ -- 0.0000 36.5528 0.0004 Depolar (P) -- 0.0610 0.1282 0.1360 Depolar (U) -- 0.1149 0.2272 0.2395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 3 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 4 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 0.24 -0.08 -0.05 5 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 6 1 0.00 0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 7 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 8 1 0.24 0.29 -0.10 -0.03 0.09 0.01 0.25 0.08 -0.05 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 10 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 11 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 12 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 13 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 14 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 15 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4822 1135.3094 1137.4172 Red. masses -- 1.0523 1.7029 1.0261 Frc consts -- 0.7605 1.2932 0.7822 IR Inten -- 0.0007 4.3150 2.7799 Raman Activ -- 3.5598 0.0000 0.0001 Depolar (P) -- 0.7500 0.1932 0.7315 Depolar (U) -- 0.8571 0.3238 0.8449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 4 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 5 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 7 1 -0.26 0.16 -0.10 -0.31 0.27 -0.10 -0.24 0.12 -0.05 8 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 11 1 0.26 -0.16 0.10 -0.31 0.27 -0.09 -0.24 0.12 -0.06 12 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 -0.25 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.9950 1222.0068 1247.4641 Red. masses -- 1.2571 1.1710 1.2330 Frc consts -- 1.0052 1.0303 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0086 12.6623 7.7110 Depolar (P) -- 0.6658 0.0867 0.7500 Depolar (U) -- 0.7993 0.1596 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 0.34 0.06 -0.09 4 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 5 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 7 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.07 0.09 8 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 11 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.07 -0.09 12 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 13 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 16 1 -0.16 0.00 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.2294 1367.7818 1391.4742 Red. masses -- 1.3422 1.4596 1.8712 Frc consts -- 1.2699 1.6088 2.1347 IR Inten -- 6.2012 2.9468 0.0001 Raman Activ -- 0.0001 0.0004 23.8965 Depolar (P) -- 0.1317 0.3665 0.2111 Depolar (U) -- 0.2328 0.5364 0.3486 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 4 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 5 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 12 1 -0.40 0.08 0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8095 1414.3591 1575.1949 Red. masses -- 1.3664 1.9603 1.4007 Frc consts -- 1.6046 2.3104 2.0477 IR Inten -- 0.0015 1.1697 4.9022 Raman Activ -- 26.0740 0.0333 0.0000 Depolar (P) -- 0.7500 0.7500 0.2181 Depolar (U) -- 0.8571 0.8571 0.3580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 4 1 -0.07 -0.18 -0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 5 6 0.03 -0.05 0.05 -0.04 0.02 -0.07 -0.02 -0.01 -0.02 6 1 0.00 0.62 -0.01 0.03 0.03 0.17 0.00 -0.50 0.00 7 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.08 -0.21 0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 9 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 1 -0.07 0.18 -0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 13 6 0.03 0.05 0.05 -0.04 -0.02 -0.07 0.02 -0.01 0.02 14 1 0.00 -0.62 -0.01 0.03 -0.03 0.17 0.00 -0.50 0.00 15 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.08 0.21 0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9380 1677.6281 1679.3913 Red. masses -- 1.2442 1.4316 1.2231 Frc consts -- 1.8906 2.3739 2.0324 IR Inten -- 0.0000 0.2012 11.5238 Raman Activ -- 18.2828 0.0134 0.0016 Depolar (P) -- 0.7500 0.7495 0.7450 Depolar (U) -- 0.8571 0.8568 0.8539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.07 -0.02 0.01 0.06 0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 3 1 0.07 0.19 0.29 -0.01 0.08 0.28 -0.07 -0.15 -0.32 4 1 -0.08 0.26 -0.02 -0.11 0.33 -0.03 0.07 -0.33 0.05 5 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.33 8 1 0.08 0.26 0.02 0.11 0.34 0.03 0.08 0.33 0.05 9 6 0.00 0.00 -0.02 -0.01 -0.07 0.02 0.01 -0.06 0.03 10 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 11 1 0.07 -0.19 0.29 0.01 0.07 -0.28 -0.07 0.15 -0.32 12 1 -0.08 -0.26 -0.02 0.10 0.33 0.03 0.07 0.33 0.05 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.09 0.30 -0.07 -0.15 -0.31 16 1 0.08 -0.26 0.02 -0.11 0.35 -0.03 0.07 -0.32 0.04 31 32 33 A A A Frequencies -- 1680.6481 1731.8277 3299.1507 Red. masses -- 1.2186 2.5151 1.0605 Frc consts -- 2.0280 4.4445 6.8006 IR Inten -- 0.0011 0.0000 18.4429 Raman Activ -- 18.7529 3.3047 1.2890 Depolar (P) -- 0.7470 0.7500 0.7468 Depolar (U) -- 0.8552 0.8571 0.8551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 0.02 0.12 0.03 0.00 0.02 0.01 2 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.09 -0.27 0.14 4 1 -0.07 0.33 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.20 5 6 -0.01 0.05 -0.03 -0.02 0.11 -0.03 -0.01 -0.03 0.01 6 1 0.02 -0.01 0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 7 1 0.06 -0.15 0.32 0.03 -0.02 0.22 0.12 0.36 0.19 8 1 -0.07 -0.31 -0.04 -0.04 -0.32 -0.06 -0.05 0.01 -0.30 9 6 0.01 -0.06 0.04 0.02 -0.12 0.03 0.00 -0.02 0.01 10 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 1 -0.06 0.15 -0.34 -0.03 0.02 -0.22 0.09 0.26 0.14 12 1 0.08 0.33 0.05 0.04 0.32 0.06 -0.03 0.01 -0.20 13 6 0.01 0.05 0.03 -0.02 -0.11 -0.03 -0.01 0.03 0.01 14 1 -0.02 -0.01 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 15 1 -0.06 -0.15 -0.32 0.03 0.02 0.22 0.13 -0.37 0.19 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.31 34 35 36 A A A Frequencies -- 3299.7007 3303.9530 3306.0695 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7929 6.8399 6.8075 IR Inten -- 0.5013 0.0548 42.1764 Raman Activ -- 47.5953 148.2214 0.1709 Depolar (P) -- 0.7494 0.2717 0.2832 Depolar (U) -- 0.8567 0.4273 0.4414 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 1 -0.13 0.37 -0.19 -0.10 0.28 -0.14 0.11 -0.32 0.17 4 1 0.06 0.02 0.36 0.04 0.01 0.21 -0.06 -0.02 -0.34 5 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 6 1 0.02 0.00 0.05 0.14 0.00 0.36 0.00 0.00 -0.01 7 1 0.09 0.26 0.14 -0.11 -0.31 -0.16 -0.11 -0.31 -0.16 8 1 -0.04 0.01 -0.27 0.04 -0.01 0.24 0.05 -0.01 0.33 9 6 0.00 0.03 -0.02 0.00 -0.03 0.01 0.00 0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 1 -0.12 -0.36 -0.19 0.10 0.29 0.15 -0.11 -0.32 -0.17 12 1 0.06 -0.02 0.36 -0.04 0.01 -0.22 0.06 -0.02 0.34 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 0.02 0.00 0.04 -0.14 0.00 -0.36 0.01 0.00 0.02 15 1 0.09 -0.27 0.14 0.10 -0.30 0.16 0.10 -0.30 0.15 16 1 -0.05 -0.01 -0.28 -0.04 -0.01 -0.24 -0.05 -0.01 -0.32 37 38 39 A A A Frequencies -- 3316.8383 3319.4426 3372.5524 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0502 7.0342 7.4695 IR Inten -- 26.6250 0.0004 6.1914 Raman Activ -- 0.0032 320.8909 0.0216 Depolar (P) -- 0.7488 0.1404 0.6498 Depolar (U) -- 0.8564 0.2463 0.7877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 4 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 6 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.28 0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 11 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 12 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 0.06 -0.03 0.36 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.30 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.37 40 41 42 A A A Frequencies -- 3378.1636 3378.5661 3383.0666 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4939 7.4892 7.4997 IR Inten -- 0.0094 0.0018 43.2729 Raman Activ -- 123.9912 93.6721 0.0271 Depolar (P) -- 0.6467 0.7472 0.7342 Depolar (U) -- 0.7854 0.8553 0.8467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.05 0.01 -0.02 0.04 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.11 -0.32 0.15 -0.08 0.24 -0.12 -0.09 0.27 -0.13 4 1 0.06 0.03 0.39 -0.05 -0.02 -0.33 -0.06 -0.03 -0.37 5 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.05 0.01 0.02 0.04 6 1 0.06 0.00 0.15 0.01 0.00 0.02 -0.06 0.00 -0.16 7 1 0.08 0.24 0.11 0.11 0.32 0.15 -0.09 -0.27 -0.13 8 1 0.05 -0.02 0.29 0.06 -0.03 0.42 -0.06 0.03 -0.37 9 6 0.01 0.02 0.04 0.01 0.02 0.05 0.01 0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.08 -0.25 -0.12 -0.11 -0.31 -0.15 -0.09 -0.27 -0.13 12 1 -0.05 0.02 -0.30 -0.06 0.03 -0.41 -0.06 0.03 -0.36 13 6 0.01 -0.03 0.05 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.16 -0.01 0.00 -0.02 -0.06 0.00 -0.16 15 1 -0.11 0.32 -0.16 0.08 -0.23 0.11 -0.09 0.26 -0.13 16 1 -0.07 -0.03 -0.40 0.05 0.02 0.32 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 393.13667 447.34550 730.11361 X 0.99990 0.00040 0.01383 Y -0.00040 1.00000 -0.00001 Z -0.01383 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19362 0.11863 Rotational constants (GHZ): 4.59062 4.03433 2.47186 1 imaginary frequencies ignored. Zero-point vibrational energy 400712.6 (Joules/Mol) 95.77261 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.53 569.96 603.25 607.24 715.15 (Kelvin) 759.88 827.18 1260.66 1261.36 1302.58 1308.83 1466.38 1564.07 1578.48 1593.42 1633.45 1636.49 1676.17 1758.19 1794.82 1823.26 1967.93 2002.02 2031.28 2034.94 2266.35 2310.58 2413.73 2416.27 2418.07 2491.71 4746.74 4747.53 4753.65 4756.69 4772.18 4775.93 4852.34 4860.42 4861.00 4867.47 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.847 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.777 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812550D-57 -57.090150 -131.454928 Total V=0 0.129294D+14 13.111578 30.190525 Vib (Bot) 0.216729D-69 -69.664082 -160.407477 Vib (Bot) 1 0.947891D+00 -0.023242 -0.053516 Vib (Bot) 2 0.451198D+00 -0.345633 -0.795849 Vib (Bot) 3 0.419015D+00 -0.377771 -0.869850 Vib (Bot) 4 0.415380D+00 -0.381555 -0.878563 Vib (Bot) 5 0.331519D+00 -0.479492 -1.104071 Vib (Bot) 6 0.303337D+00 -0.518075 -1.192912 Vib (Bot) 7 0.266398D+00 -0.574468 -1.322762 Vib (V=0) 0.344863D+01 0.537646 1.237976 Vib (V=0) 1 0.157168D+01 0.196364 0.452145 Vib (V=0) 2 0.117348D+01 0.069477 0.159976 Vib (V=0) 3 0.115236D+01 0.061588 0.141812 Vib (V=0) 4 0.115003D+01 0.060710 0.139789 Vib (V=0) 5 0.109992D+01 0.041361 0.095238 Vib (V=0) 6 0.108482D+01 0.035357 0.081413 Vib (V=0) 7 0.106654D+01 0.027977 0.064420 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128273D+06 5.108135 11.761915 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009444 -0.000025387 -0.000052154 2 6 0.000013469 0.000006590 0.000024043 3 1 0.000002141 0.000006605 -0.000017292 4 1 -0.000004547 0.000011214 0.000011693 5 6 -0.000041165 -0.000080989 0.000019125 6 1 0.000004822 0.000009667 -0.000004294 7 1 -0.000001084 0.000028826 -0.000003660 8 1 0.000008360 0.000037358 -0.000008863 9 6 -0.000014477 0.000008966 0.000069423 10 6 0.000084133 -0.000066600 -0.000032279 11 1 -0.000024004 0.000013813 -0.000018105 12 1 0.000014662 0.000006399 0.000003316 13 6 -0.000068219 0.000089866 0.000021356 14 1 -0.000001967 -0.000008738 0.000002154 15 1 0.000005973 -0.000034582 -0.000014980 16 1 0.000012460 -0.000003006 0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089866 RMS 0.000032259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042644 RMS 0.000006190 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02906 0.00163 0.00600 0.00600 0.00631 Eigenvalues --- 0.00775 0.00813 0.00881 0.01221 0.01373 Eigenvalues --- 0.01512 0.01623 0.01637 0.01645 0.01732 Eigenvalues --- 0.01981 0.02028 0.02182 0.02329 0.02522 Eigenvalues --- 0.02942 0.03316 0.03756 0.04684 0.06441 Eigenvalues --- 0.06518 0.06734 0.08432 0.20344 0.23352 Eigenvalues --- 0.24011 0.25619 0.26215 0.26923 0.27647 Eigenvalues --- 0.28059 0.29711 0.31578 0.32471 0.32807 Eigenvalues --- 0.38940 0.39026 Eigenvectors required to have negative eigenvalues: R21 R4 R6 R24 R22 1 0.30837 -0.30831 -0.20180 0.20179 0.20127 R15 R26 R7 R16 R23 1 -0.20114 0.12491 -0.12487 -0.12239 0.12235 Angle between quadratic step and forces= 68.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015653 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62531 0.00000 0.00000 0.00003 0.00003 2.62534 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R4 3.81756 0.00001 0.00000 0.00050 0.00050 3.81806 R5 5.05799 0.00001 0.00000 0.00036 0.00036 5.05834 R6 4.64312 0.00001 0.00000 0.00019 0.00019 4.64331 R7 4.52025 0.00001 0.00000 0.00045 0.00045 4.52070 R8 2.62552 -0.00002 0.00000 -0.00019 -0.00019 2.62534 R9 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R10 5.05789 0.00000 0.00000 0.00045 0.00045 5.05834 R11 5.44049 -0.00001 0.00000 0.00005 0.00005 5.44054 R12 5.24690 0.00000 0.00000 0.00063 0.00063 5.24753 R13 5.05801 0.00000 0.00000 0.00033 0.00033 5.05834 R14 5.24773 0.00000 0.00000 -0.00020 -0.00020 5.24753 R15 4.64239 0.00001 0.00000 0.00092 0.00092 4.64331 R16 4.52070 0.00000 0.00000 0.00000 0.00000 4.52070 R17 5.24746 0.00000 0.00000 0.00007 0.00007 5.24753 R18 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R19 2.02992 0.00002 0.00000 0.00010 0.00010 2.03002 R20 5.05844 -0.00002 0.00000 -0.00009 -0.00009 5.05834 R21 3.81739 0.00000 0.00000 0.00067 0.00067 3.81806 R22 4.64313 -0.00001 0.00000 0.00017 0.00017 4.64331 R23 4.52040 0.00000 0.00000 0.00030 0.00030 4.52070 R24 4.64274 0.00000 0.00000 0.00057 0.00057 4.64331 R25 5.24819 -0.00001 0.00000 -0.00066 -0.00066 5.24753 R26 4.52031 0.00001 0.00000 0.00039 0.00039 4.52070 R27 2.62528 0.00000 0.00000 0.00005 0.00005 2.62534 R28 2.03328 0.00002 0.00000 0.00005 0.00005 2.03333 R29 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R30 2.62564 -0.00004 0.00000 -0.00030 -0.00030 2.62534 R31 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R32 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03333 R33 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 A1 2.07704 0.00000 0.00000 0.00004 0.00004 2.07707 A2 2.07476 0.00000 0.00000 -0.00002 -0.00002 2.07474 A3 2.22227 0.00000 0.00000 0.00000 0.00000 2.22228 A4 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A5 2.28738 0.00000 0.00000 0.00026 0.00026 2.28763 A6 1.51951 0.00000 0.00000 0.00030 0.00030 1.51981 A7 1.49269 0.00001 0.00000 0.00028 0.00028 1.49297 A8 1.43600 -0.00001 0.00000 -0.00031 -0.00031 1.43568 A9 2.14125 -0.00001 0.00000 -0.00033 -0.00033 2.14092 A10 0.85169 0.00001 0.00000 0.00000 0.00000 0.85169 A11 0.85940 0.00000 0.00000 -0.00010 -0.00010 0.85930 A12 0.76079 0.00000 0.00000 -0.00002 -0.00002 0.76077 A13 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A14 2.06277 0.00000 0.00000 0.00006 0.00006 2.06283 A15 1.67939 0.00000 0.00000 0.00005 0.00005 1.67943 A16 1.86637 0.00000 0.00000 0.00003 0.00003 1.86640 A17 2.06276 0.00000 0.00000 0.00007 0.00007 2.06283 A18 1.67948 0.00000 0.00000 -0.00005 -0.00005 1.67943 A19 1.86643 0.00000 0.00000 -0.00002 -0.00002 1.86640 A20 1.90931 0.00000 0.00000 0.00031 0.00031 1.90962 A21 2.13743 0.00000 0.00000 0.00023 0.00023 2.13767 A22 1.51484 0.00000 0.00000 0.00036 0.00036 1.51520 A23 1.90952 0.00000 0.00000 0.00011 0.00011 1.90962 A24 1.51510 0.00000 0.00000 0.00010 0.00010 1.51520 A25 0.93498 -0.00001 0.00000 -0.00009 -0.00009 0.93489 A26 1.03764 0.00000 0.00000 -0.00003 -0.00003 1.03761 A27 0.77047 0.00000 0.00000 -0.00007 -0.00007 0.77041 A28 0.77042 0.00000 0.00000 -0.00001 -0.00001 0.77041 A29 1.03775 -0.00001 0.00000 -0.00014 -0.00014 1.03761 A30 0.95659 0.00000 0.00000 -0.00008 -0.00008 0.95651 A31 2.07682 0.00000 0.00000 0.00025 0.00025 2.07707 A32 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A33 2.22234 0.00000 0.00000 -0.00006 -0.00006 2.22228 A34 1.98663 -0.00001 0.00000 -0.00011 -0.00011 1.98651 A35 2.28765 0.00000 0.00000 -0.00001 -0.00001 2.28763 A36 1.52009 0.00000 0.00000 -0.00028 -0.00028 1.51981 A37 1.49276 0.00000 0.00000 0.00021 0.00021 1.49297 A38 1.43559 0.00000 0.00000 0.00009 0.00009 1.43568 A39 2.14106 0.00000 0.00000 -0.00014 -0.00014 2.14092 A40 0.85166 -0.00001 0.00000 0.00003 0.00003 0.85169 A41 0.85934 0.00000 0.00000 -0.00004 -0.00004 0.85930 A42 0.76086 0.00000 0.00000 -0.00009 -0.00009 0.76077 A43 0.85179 0.00000 0.00000 -0.00010 -0.00010 0.85169 A44 0.85935 0.00000 0.00000 -0.00005 -0.00005 0.85930 A45 2.28787 -0.00001 0.00000 -0.00023 -0.00023 2.28763 A46 0.76086 0.00000 0.00000 -0.00009 -0.00009 0.76077 A47 2.22246 -0.00001 0.00000 -0.00018 -0.00018 2.22228 A48 1.51987 -0.00001 0.00000 -0.00006 -0.00006 1.51981 A49 1.43562 0.00000 0.00000 0.00006 0.00006 1.43568 A50 1.49321 0.00000 0.00000 -0.00024 -0.00024 1.49297 A51 2.14089 0.00000 0.00000 0.00003 0.00003 2.14092 A52 2.07695 0.00001 0.00000 0.00013 0.00013 2.07707 A53 2.07485 -0.00001 0.00000 -0.00011 -0.00011 2.07474 A54 1.98640 0.00000 0.00000 0.00011 0.00011 1.98651 A55 0.93495 0.00000 0.00000 -0.00006 -0.00006 0.93489 A56 1.03766 0.00000 0.00000 -0.00005 -0.00005 1.03761 A57 1.67932 0.00000 0.00000 0.00012 0.00012 1.67943 A58 1.90959 0.00000 0.00000 0.00003 0.00003 1.90962 A59 0.77041 0.00000 0.00000 0.00000 0.00000 0.77041 A60 0.77039 0.00000 0.00000 0.00002 0.00002 0.77041 A61 2.13772 0.00000 0.00000 -0.00005 -0.00005 2.13767 A62 1.03767 0.00000 0.00000 -0.00006 -0.00006 1.03761 A63 0.95659 0.00000 0.00000 -0.00008 -0.00008 0.95651 A64 1.86621 0.00000 0.00000 0.00020 0.00020 1.86640 A65 1.51517 0.00000 0.00000 0.00003 0.00003 1.51520 A66 1.67932 0.00000 0.00000 0.00011 0.00011 1.67943 A67 1.90976 0.00000 0.00000 -0.00014 -0.00014 1.90962 A68 1.86635 0.00000 0.00000 0.00006 0.00005 1.86640 A69 1.51539 -0.00001 0.00000 -0.00019 -0.00019 1.51520 A70 2.10300 0.00001 0.00000 0.00014 0.00014 2.10314 A71 2.06289 0.00000 0.00000 -0.00006 -0.00006 2.06283 A72 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06283 A73 0.85175 -0.00001 0.00000 -0.00006 -0.00006 0.85169 A74 0.85940 0.00000 0.00000 -0.00010 -0.00010 0.85930 A75 2.28793 -0.00001 0.00000 -0.00030 -0.00030 2.28763 A76 0.76088 0.00000 0.00000 -0.00011 -0.00011 0.76077 A77 2.22258 0.00000 0.00000 -0.00030 -0.00030 2.22228 A78 1.52028 0.00000 0.00000 -0.00047 -0.00047 1.51981 A79 1.43562 -0.00001 0.00000 0.00007 0.00007 1.43568 A80 1.49296 0.00000 0.00000 0.00001 0.00001 1.49297 A81 2.14108 0.00000 0.00000 -0.00016 -0.00016 2.14092 A82 2.07670 0.00001 0.00000 0.00038 0.00038 2.07708 A83 2.07462 0.00001 0.00000 0.00013 0.00013 2.07474 A84 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 D1 -3.10235 0.00000 0.00000 -0.00033 -0.00033 -3.10268 D2 -0.31562 0.00000 0.00000 0.00005 0.00005 -0.31556 D3 -2.33940 0.00000 0.00000 -0.00013 -0.00013 -2.33952 D4 -1.98373 0.00000 0.00000 -0.00011 -0.00011 -1.98384 D5 0.62533 -0.00001 0.00000 -0.00030 -0.00030 0.62503 D6 -2.87112 0.00000 0.00000 0.00008 0.00008 -2.87103 D7 1.38829 -0.00001 0.00000 -0.00010 -0.00010 1.38819 D8 1.74395 -0.00001 0.00000 -0.00008 -0.00008 1.74388 D9 -1.17498 0.00000 0.00000 0.00017 0.00017 -1.17482 D10 1.61175 0.00000 0.00000 0.00055 0.00055 1.61230 D11 -0.41203 0.00000 0.00000 0.00037 0.00037 -0.41166 D12 -0.05637 0.00000 0.00000 0.00039 0.00039 -0.05597 D13 2.54980 0.00000 0.00000 0.00009 0.00009 2.54989 D14 3.00861 0.00001 0.00000 0.00018 0.00018 3.00879 D15 2.15573 0.00000 0.00000 -0.00018 -0.00018 2.15555 D16 -1.98354 0.00000 0.00000 -0.00011 -0.00011 -1.98366 D17 3.09900 0.00000 0.00000 0.00030 0.00030 3.09930 D18 -2.72538 0.00001 0.00000 0.00039 0.00039 -2.72499 D19 2.70493 0.00000 0.00000 0.00003 0.00003 2.70496 D20 -1.43434 0.00000 0.00000 0.00009 0.00009 -1.43425 D21 2.07069 0.00000 0.00000 0.00028 0.00028 2.07097 D22 2.52950 0.00001 0.00000 0.00037 0.00037 2.52986 D23 1.67662 0.00000 0.00000 0.00001 0.00001 1.67663 D24 -2.46265 0.00000 0.00000 0.00007 0.00007 -2.46258 D25 3.10240 0.00000 0.00000 0.00028 0.00028 3.10268 D26 -0.62548 0.00000 0.00000 0.00045 0.00045 -0.62503 D27 1.17430 0.00000 0.00000 0.00051 0.00051 1.17482 D28 0.31567 0.00000 0.00000 -0.00010 -0.00010 0.31556 D29 2.87097 0.00000 0.00000 0.00007 0.00007 2.87103 D30 -1.61243 0.00000 0.00000 0.00013 0.00013 -1.61230 D31 2.33926 0.00000 0.00000 0.00026 0.00026 2.33952 D32 -1.38862 0.00000 0.00000 0.00043 0.00043 -1.38819 D33 0.41117 0.00000 0.00000 0.00049 0.00049 0.41166 D34 1.98350 0.00000 0.00000 0.00033 0.00033 1.98384 D35 -1.74438 0.00000 0.00000 0.00050 0.00050 -1.74388 D36 0.05541 0.00000 0.00000 0.00056 0.00056 0.05597 D37 2.70509 0.00000 0.00000 -0.00012 -0.00012 2.70496 D38 1.67670 0.00000 0.00000 -0.00007 -0.00007 1.67663 D39 2.15587 0.00001 0.00000 -0.00031 -0.00031 2.15555 D40 -1.43428 0.00000 0.00000 0.00003 0.00003 -1.43425 D41 -2.46267 0.00000 0.00000 0.00009 0.00009 -2.46258 D42 -1.98351 0.00000 0.00000 -0.00015 -0.00015 -1.98366 D43 3.09917 0.00000 0.00000 0.00013 0.00013 3.09930 D44 2.07079 0.00000 0.00000 0.00018 0.00018 2.07097 D45 2.54995 0.00000 0.00000 -0.00006 -0.00006 2.54989 D46 -2.72513 0.00000 0.00000 0.00014 0.00014 -2.72499 D47 2.52967 0.00000 0.00000 0.00019 0.00019 2.52986 D48 3.00883 0.00000 0.00000 -0.00005 -0.00005 3.00879 D49 -2.41958 0.00000 0.00000 -0.00007 -0.00007 -2.41965 D50 2.41958 0.00000 0.00000 0.00007 0.00007 2.41965 D51 -3.14132 0.00000 0.00000 -0.00027 -0.00027 -3.14159 D52 -1.69787 0.00000 0.00000 0.00017 0.00017 -1.69770 D53 3.14128 0.00001 0.00000 0.00031 0.00031 3.14159 D54 -2.41962 0.00000 0.00000 -0.00003 -0.00003 -2.41965 D55 3.14137 0.00000 0.00000 0.00023 0.00023 3.14159 D56 1.69733 0.00001 0.00000 0.00037 0.00037 1.69770 D57 2.41962 0.00000 0.00000 0.00003 0.00003 2.41965 D58 0.90265 0.00000 0.00000 0.00016 0.00016 0.90281 D59 -2.70524 0.00000 0.00000 0.00027 0.00027 -2.70496 D60 -1.67683 0.00000 0.00000 0.00020 0.00020 -1.67663 D61 -2.15498 -0.00001 0.00000 -0.00058 -0.00058 -2.15555 D62 1.43410 0.00000 0.00000 0.00014 0.00014 1.43425 D63 2.46251 0.00000 0.00000 0.00007 0.00007 2.46258 D64 1.98437 -0.00001 0.00000 -0.00071 -0.00071 1.98366 D65 -3.09974 0.00000 0.00000 0.00044 0.00044 -3.09930 D66 -2.07134 0.00000 0.00000 0.00037 0.00037 -2.07097 D67 -2.54948 -0.00001 0.00000 -0.00041 -0.00041 -2.54989 D68 2.72454 0.00000 0.00000 0.00045 0.00045 2.72499 D69 -2.53024 0.00000 0.00000 0.00038 0.00038 -2.52987 D70 -3.00839 -0.00001 0.00000 -0.00040 -0.00040 -3.00879 D71 2.02961 -0.00001 0.00000 -0.00020 -0.00020 2.02941 D72 -2.54940 -0.00001 0.00000 -0.00049 -0.00049 -2.54989 D73 -3.00829 -0.00001 0.00000 -0.00050 -0.00050 -3.00879 D74 -2.15488 -0.00001 0.00000 -0.00067 -0.00067 -2.15555 D75 1.98427 -0.00001 0.00000 -0.00061 -0.00061 1.98366 D76 -3.09965 0.00000 0.00000 0.00034 0.00034 -3.09930 D77 2.72466 0.00000 0.00000 0.00033 0.00033 2.72499 D78 -2.70513 0.00000 0.00000 0.00016 0.00016 -2.70496 D79 1.43403 0.00000 0.00000 0.00022 0.00022 1.43425 D80 -2.07120 0.00000 0.00000 0.00023 0.00023 -2.07097 D81 -2.53008 0.00000 0.00000 0.00022 0.00022 -2.52987 D82 -1.67668 0.00000 0.00000 0.00005 0.00005 -1.67663 D83 2.46248 0.00000 0.00000 0.00011 0.00011 2.46258 D84 2.02917 -0.00001 0.00000 0.00024 0.00024 2.02941 D85 0.90294 0.00000 0.00000 -0.00012 -0.00012 0.90281 D86 -0.41199 0.00000 0.00000 0.00033 0.00033 -0.41166 D87 -0.05641 0.00001 0.00000 0.00044 0.00044 -0.05597 D88 -1.17479 0.00000 0.00000 -0.00003 -0.00003 -1.17482 D89 1.61209 0.00000 0.00000 0.00022 0.00022 1.61230 D90 -2.33998 0.00001 0.00000 0.00046 0.00046 -2.33952 D91 -1.98440 0.00001 0.00000 0.00056 0.00056 -1.98384 D92 -3.10279 0.00000 0.00000 0.00010 0.00010 -3.10268 D93 -0.31591 0.00001 0.00000 0.00034 0.00034 -0.31556 D94 1.38800 0.00000 0.00000 0.00019 0.00019 1.38819 D95 1.74358 0.00000 0.00000 0.00029 0.00029 1.74388 D96 0.62520 -0.00001 0.00000 -0.00017 -0.00017 0.62503 D97 -2.87111 0.00000 0.00000 0.00008 0.00008 -2.87103 D98 0.41118 0.00000 0.00000 0.00048 0.00048 0.41166 D99 2.33965 0.00000 0.00000 -0.00013 -0.00013 2.33952 D100 -1.38868 0.00000 0.00000 0.00048 0.00048 -1.38819 D101 0.05545 0.00000 0.00000 0.00052 0.00052 0.05597 D102 1.98393 0.00000 0.00000 -0.00009 -0.00009 1.98384 D103 -1.74440 0.00000 0.00000 0.00052 0.00052 -1.74388 D104 1.17422 0.00000 0.00000 0.00060 0.00060 1.17482 D105 3.10269 0.00000 0.00000 -0.00001 -0.00001 3.10268 D106 -0.62564 0.00000 0.00000 0.00061 0.00061 -0.62503 D107 -1.61267 0.00000 0.00000 0.00037 0.00037 -1.61230 D108 0.31581 0.00000 0.00000 -0.00024 -0.00024 0.31556 D109 2.87066 0.00000 0.00000 0.00037 0.00037 2.87103 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000899 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-6.931281D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0202 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6766 -DE/DX = 0.0 ! ! R6 R(1,11) 2.457 -DE/DX = 0.0 ! ! R7 R(1,12) 2.392 -DE/DX = 0.0 ! ! R8 R(2,5) 1.3894 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6765 -DE/DX = 0.0 ! ! R11 R(2,10) 2.879 -DE/DX = 0.0 ! ! R12 R(2,12) 2.7765 -DE/DX = 0.0 ! ! R13 R(2,13) 2.6766 -DE/DX = 0.0 ! ! R14 R(2,16) 2.777 -DE/DX = 0.0 ! ! R15 R(3,9) 2.4566 -DE/DX = 0.0 ! ! R16 R(4,9) 2.3923 -DE/DX = 0.0 ! ! R17 R(4,10) 2.7768 -DE/DX = 0.0 ! ! R18 R(5,7) 1.076 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(5,10) 2.6768 -DE/DX = 0.0 ! ! R21 R(5,13) 2.0201 -DE/DX = 0.0 ! ! R22 R(5,15) 2.457 -DE/DX = 0.0 ! ! R23 R(5,16) 2.3921 -DE/DX = 0.0 ! ! R24 R(7,13) 2.4568 -DE/DX = 0.0 ! ! R25 R(8,10) 2.7772 -DE/DX = 0.0 ! ! R26 R(8,13) 2.392 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.0743 -DE/DX = 0.0 ! ! R30 R(10,13) 1.3894 -DE/DX = 0.0 ! ! R31 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R32 R(13,15) 1.076 -DE/DX = 0.0 ! ! R33 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0054 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8752 -DE/DX = 0.0 ! ! A3 A(2,1,11) 127.3269 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8205 -DE/DX = 0.0 ! ! A5 A(3,1,10) 131.057 -DE/DX = 0.0 ! ! A6 A(3,1,11) 87.0616 -DE/DX = 0.0 ! ! A7 A(3,1,12) 85.525 -DE/DX = 0.0 ! ! A8 A(4,1,11) 82.2766 -DE/DX = 0.0 ! ! A9 A(4,1,12) 122.6845 -DE/DX = 0.0 ! ! A10 A(10,1,11) 48.7981 -DE/DX = 0.0 ! ! A11 A(10,1,12) 49.2399 -DE/DX = 0.0 ! ! A12 A(11,1,12) 43.5901 -DE/DX = 0.0 ! ! A13 A(1,2,5) 120.5016 -DE/DX = 0.0 ! ! A14 A(1,2,6) 118.1878 -DE/DX = 0.0 ! ! A15 A(1,2,13) 96.2218 -DE/DX = 0.0 ! ! A16 A(1,2,16) 106.9354 -DE/DX = 0.0 ! ! A17 A(5,2,6) 118.1876 -DE/DX = 0.0 ! ! A18 A(5,2,9) 96.2273 -DE/DX = 0.0 ! ! A19 A(5,2,12) 106.9383 -DE/DX = 0.0 ! ! A20 A(6,2,9) 109.3957 -DE/DX = 0.0 ! ! A21 A(6,2,10) 122.466 -DE/DX = 0.0 ! ! A22 A(6,2,12) 86.7942 -DE/DX = 0.0 ! ! A23 A(6,2,13) 109.4072 -DE/DX = 0.0 ! ! A24 A(6,2,16) 86.8087 -DE/DX = 0.0 ! ! A25 A(9,2,13) 53.5703 -DE/DX = 0.0 ! ! A26 A(9,2,16) 59.4525 -DE/DX = 0.0 ! ! A27 A(10,2,12) 44.1449 -DE/DX = 0.0 ! ! A28 A(10,2,16) 44.142 -DE/DX = 0.0 ! ! A29 A(12,2,13) 59.4586 -DE/DX = 0.0 ! ! A30 A(12,2,16) 54.8084 -DE/DX = 0.0 ! ! A31 A(2,5,7) 118.9931 -DE/DX = 0.0 ! ! A32 A(2,5,8) 118.8758 -DE/DX = 0.0 ! ! A33 A(2,5,15) 127.3305 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8252 -DE/DX = 0.0 ! ! A35 A(7,5,10) 131.0725 -DE/DX = 0.0 ! ! A36 A(7,5,15) 87.0949 -DE/DX = 0.0 ! ! A37 A(7,5,16) 85.5291 -DE/DX = 0.0 ! ! A38 A(8,5,15) 82.2535 -DE/DX = 0.0 ! ! A39 A(8,5,16) 122.6738 -DE/DX = 0.0 ! ! A40 A(10,5,15) 48.7966 -DE/DX = 0.0 ! ! A41 A(10,5,16) 49.2364 -DE/DX = 0.0 ! ! A42 A(15,5,16) 43.594 -DE/DX = 0.0 ! ! A43 A(2,9,3) 48.8039 -DE/DX = 0.0 ! ! A44 A(2,9,4) 49.2372 -DE/DX = 0.0 ! ! A45 A(2,9,11) 131.085 -DE/DX = 0.0 ! ! A46 A(3,9,4) 43.5942 -DE/DX = 0.0 ! ! A47 A(3,9,10) 127.3374 -DE/DX = 0.0 ! ! A48 A(3,9,11) 87.0823 -DE/DX = 0.0 ! ! A49 A(3,9,12) 82.2551 -DE/DX = 0.0 ! ! A50 A(4,9,11) 85.5546 -DE/DX = 0.0 ! ! A51 A(4,9,12) 122.664 -DE/DX = 0.0 ! ! A52 A(10,9,11) 119.0004 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8804 -DE/DX = 0.0 ! ! A54 A(11,9,12) 113.8124 -DE/DX = 0.0 ! ! A55 A(1,10,5) 53.5687 -DE/DX = 0.0 ! ! A56 A(1,10,8) 59.4533 -DE/DX = 0.0 ! ! A57 A(1,10,13) 96.2178 -DE/DX = 0.0 ! ! A58 A(1,10,14) 109.4115 -DE/DX = 0.0 ! ! A59 A(2,10,4) 44.1414 -DE/DX = 0.0 ! ! A60 A(2,10,8) 44.1402 -DE/DX = 0.0 ! ! A61 A(2,10,14) 122.4824 -DE/DX = 0.0 ! ! A62 A(4,10,5) 59.4539 -DE/DX = 0.0 ! ! A63 A(4,10,8) 54.8085 -DE/DX = 0.0 ! ! A64 A(4,10,13) 106.9258 -DE/DX = 0.0 ! ! A65 A(4,10,14) 86.8126 -DE/DX = 0.0 ! ! A66 A(5,10,9) 96.2179 -DE/DX = 0.0 ! ! A67 A(5,10,14) 109.4212 -DE/DX = 0.0 ! ! A68 A(8,10,9) 106.9339 -DE/DX = 0.0 ! ! A69 A(8,10,14) 86.8257 -DE/DX = 0.0 ! ! A70 A(9,10,13) 120.4931 -DE/DX = 0.0 ! ! A71 A(9,10,14) 118.1946 -DE/DX = 0.0 ! ! A72 A(13,10,14) 118.1917 -DE/DX = 0.0 ! ! A73 A(2,13,7) 48.8015 -DE/DX = 0.0 ! ! A74 A(2,13,8) 49.2398 -DE/DX = 0.0 ! ! A75 A(2,13,15) 131.0889 -DE/DX = 0.0 ! ! A76 A(7,13,8) 43.5951 -DE/DX = 0.0 ! ! A77 A(7,13,10) 127.3443 -DE/DX = 0.0 ! ! A78 A(7,13,15) 87.1058 -DE/DX = 0.0 ! ! A79 A(7,13,16) 82.2547 -DE/DX = 0.0 ! ! A80 A(8,13,15) 85.5403 -DE/DX = 0.0 ! ! A81 A(8,13,16) 122.6747 -DE/DX = 0.0 ! ! A82 A(10,13,15) 118.9861 -DE/DX = 0.0 ! ! A83 A(10,13,16) 118.8669 -DE/DX = 0.0 ! ! A84 A(15,13,16) 113.8268 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.7517 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -18.0836 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -134.0376 -DE/DX = 0.0 ! ! D4 D(3,1,2,16) -113.6595 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) 35.829 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) -164.5029 -DE/DX = 0.0 ! ! D7 D(4,1,2,13) 79.5431 -DE/DX = 0.0 ! ! D8 D(4,1,2,16) 99.9212 -DE/DX = 0.0 ! ! D9 D(11,1,2,5) -67.3217 -DE/DX = 0.0 ! ! D10 D(11,1,2,6) 92.3464 -DE/DX = 0.0 ! ! D11 D(11,1,2,13) -23.6076 -DE/DX = 0.0 ! ! D12 D(11,1,2,16) -3.2295 -DE/DX = 0.0 ! ! D13 D(3,1,10,5) 146.0927 -DE/DX = 0.0 ! ! D14 D(3,1,10,8) 172.3804 -DE/DX = 0.0 ! ! D15 D(3,1,10,13) 123.5143 -DE/DX = 0.0 ! ! D16 D(3,1,10,14) -113.6487 -DE/DX = 0.0 ! ! D17 D(11,1,10,5) 177.5597 -DE/DX = 0.0 ! ! D18 D(11,1,10,8) -156.1526 -DE/DX = 0.0 ! ! D19 D(11,1,10,13) 154.9812 -DE/DX = 0.0 ! ! D20 D(11,1,10,14) -82.1818 -DE/DX = 0.0 ! ! D21 D(12,1,10,5) 118.6418 -DE/DX = 0.0 ! ! D22 D(12,1,10,8) 144.9295 -DE/DX = 0.0 ! ! D23 D(12,1,10,13) 96.0633 -DE/DX = 0.0 ! ! D24 D(12,1,10,14) -141.0997 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) 177.7544 -DE/DX = 0.0 ! ! D26 D(1,2,5,8) -35.8375 -DE/DX = 0.0 ! ! D27 D(1,2,5,15) 67.2827 -DE/DX = 0.0 ! ! D28 D(6,2,5,7) 18.0863 -DE/DX = 0.0 ! ! D29 D(6,2,5,8) 164.4944 -DE/DX = 0.0 ! ! D30 D(6,2,5,15) -92.3855 -DE/DX = 0.0 ! ! D31 D(9,2,5,7) 134.0299 -DE/DX = 0.0 ! ! D32 D(9,2,5,8) -79.562 -DE/DX = 0.0 ! ! D33 D(9,2,5,15) 23.5582 -DE/DX = 0.0 ! ! D34 D(12,2,5,7) 113.6464 -DE/DX = 0.0 ! ! D35 D(12,2,5,8) -99.9455 -DE/DX = 0.0 ! ! D36 D(12,2,5,15) 3.1747 -DE/DX = 0.0 ! ! D37 D(5,2,9,3) 154.9901 -DE/DX = 0.0 ! ! D38 D(5,2,9,4) 96.068 -DE/DX = 0.0 ! ! D39 D(5,2,9,11) 123.522 -DE/DX = 0.0 ! ! D40 D(6,2,9,3) -82.1784 -DE/DX = 0.0 ! ! D41 D(6,2,9,4) -141.1005 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) -113.6465 -DE/DX = 0.0 ! ! D43 D(13,2,9,3) 177.5695 -DE/DX = 0.0 ! ! D44 D(13,2,9,4) 118.6474 -DE/DX = 0.0 ! ! D45 D(13,2,9,11) 146.1014 -DE/DX = 0.0 ! ! D46 D(16,2,9,3) -156.1383 -DE/DX = 0.0 ! ! D47 D(16,2,9,4) 144.9395 -DE/DX = 0.0 ! ! D48 D(16,2,9,11) 172.3935 -DE/DX = 0.0 ! ! D49 D(6,2,10,4) -138.6314 -DE/DX = 0.0 ! ! D50 D(6,2,10,8) 138.6316 -DE/DX = 0.0 ! ! D51 D(6,2,10,14) -179.9843 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) -97.281 -DE/DX = 0.0 ! ! D53 D(12,2,10,8) 179.982 -DE/DX = 0.0 ! ! D54 D(12,2,10,14) -138.6339 -DE/DX = 0.0 ! ! D55 D(16,2,10,4) 179.987 -DE/DX = 0.0 ! ! D56 D(16,2,10,8) 97.25 -DE/DX = 0.0 ! ! D57 D(16,2,10,14) 138.6341 -DE/DX = 0.0 ! ! D58 D(9,2,12,1) 51.7181 -DE/DX = 0.0 ! ! D59 D(1,2,13,7) -154.9987 -DE/DX = 0.0 ! ! D60 D(1,2,13,8) -96.0754 -DE/DX = 0.0 ! ! D61 D(1,2,13,15) -123.471 -DE/DX = 0.0 ! ! D62 D(6,2,13,7) 82.1681 -DE/DX = 0.0 ! ! D63 D(6,2,13,8) 141.0914 -DE/DX = 0.0 ! ! D64 D(6,2,13,15) 113.6958 -DE/DX = 0.0 ! ! D65 D(9,2,13,7) -177.6023 -DE/DX = 0.0 ! ! D66 D(9,2,13,8) -118.6791 -DE/DX = 0.0 ! ! D67 D(9,2,13,15) -146.0746 -DE/DX = 0.0 ! ! D68 D(12,2,13,7) 156.1045 -DE/DX = 0.0 ! ! D69 D(12,2,13,8) -144.9723 -DE/DX = 0.0 ! ! D70 D(12,2,13,15) -172.3678 -DE/DX = 0.0 ! ! D71 D(1,4,9,10) 116.288 -DE/DX = 0.0 ! ! D72 D(7,5,10,1) -146.07 -DE/DX = 0.0 ! ! D73 D(7,5,10,4) -172.3621 -DE/DX = 0.0 ! ! D74 D(7,5,10,9) -123.4658 -DE/DX = 0.0 ! ! D75 D(7,5,10,14) 113.6904 -DE/DX = 0.0 ! ! D76 D(15,5,10,1) -177.5967 -DE/DX = 0.0 ! ! D77 D(15,5,10,4) 156.1112 -DE/DX = 0.0 ! ! D78 D(15,5,10,9) -154.9924 -DE/DX = 0.0 ! ! D79 D(15,5,10,14) 82.1638 -DE/DX = 0.0 ! ! D80 D(16,5,10,1) -118.6709 -DE/DX = 0.0 ! ! D81 D(16,5,10,4) -144.963 -DE/DX = 0.0 ! ! D82 D(16,5,10,9) -96.0667 -DE/DX = 0.0 ! ! D83 D(16,5,10,14) 141.0895 -DE/DX = 0.0 ! ! D84 D(13,5,16,2) 116.2629 -DE/DX = 0.0 ! ! D85 D(5,8,10,13) 51.7344 -DE/DX = 0.0 ! ! D86 D(3,9,10,5) -23.6051 -DE/DX = 0.0 ! ! D87 D(3,9,10,8) -3.232 -DE/DX = 0.0 ! ! D88 D(3,9,10,13) -67.3106 -DE/DX = 0.0 ! ! D89 D(3,9,10,14) 92.3657 -DE/DX = 0.0 ! ! D90 D(11,9,10,5) -134.071 -DE/DX = 0.0 ! ! D91 D(11,9,10,8) -113.6979 -DE/DX = 0.0 ! ! D92 D(11,9,10,13) -177.7765 -DE/DX = 0.0 ! ! D93 D(11,9,10,14) -18.1002 -DE/DX = 0.0 ! ! D94 D(12,9,10,5) 79.5268 -DE/DX = 0.0 ! ! D95 D(12,9,10,8) 99.8998 -DE/DX = 0.0 ! ! D96 D(12,9,10,13) 35.8212 -DE/DX = 0.0 ! ! D97 D(12,9,10,14) -164.5025 -DE/DX = 0.0 ! ! D98 D(1,10,13,7) 23.5588 -DE/DX = 0.0 ! ! D99 D(1,10,13,15) 134.0523 -DE/DX = 0.0 ! ! D100 D(1,10,13,16) -79.5652 -DE/DX = 0.0 ! ! D101 D(4,10,13,7) 3.1773 -DE/DX = 0.0 ! ! D102 D(4,10,13,15) 113.6707 -DE/DX = 0.0 ! ! D103 D(4,10,13,16) -99.9468 -DE/DX = 0.0 ! ! D104 D(9,10,13,7) 67.2777 -DE/DX = 0.0 ! ! D105 D(9,10,13,15) 177.7712 -DE/DX = 0.0 ! ! D106 D(9,10,13,16) -35.8464 -DE/DX = 0.0 ! ! D107 D(14,10,13,7) -92.3991 -DE/DX = 0.0 ! ! D108 D(14,10,13,15) 18.0943 -DE/DX = 0.0 ! ! D109 D(14,10,13,16) 164.4768 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP65|Freq|RHF|3-21G|C6H10|SL2010|26-Nov-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Re quired||0,1|C,0.7306704219,0.1434318288,-2.381930959|C,1.9383287109,-0 .5396626576,-2.4523993517|H,-0.1559468796,-0.3223689312,-2.7752496079| H,0.7342536404,1.2139584443,-2.4709393784|C,3.093364796,0.0124750011,- 1.9126075213|H,1.9121483829,-1.6024948804,-2.6172785349|H,4.0078930618 ,-0.5533675846,-1.9482987318|H,3.2379353068,1.0751334455,-1.9737405926 |C,0.3339524343,0.0815282968,-0.402068579|C,1.4886701827,0.633979779,0 .1377579853|H,-0.5808758161,0.6467703895,-0.3661138071|H,0.189791588,- 0.9812686419,-0.3412902292|C,2.6966292434,-0.0489285067,0.0671768126|H ,1.5145456425,1.6967733491,0.3028860772|H,3.5829265302,0.4171971051,0. 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2,-0.00000967,0.00000429,0.00000108,-0.00002883,0.00000366,-0.00000836 ,-0.00003736,0.00000886,0.00001448,-0.00000897,-0.00006942,-0.00008413 ,0.00006660,0.00003228,0.00002400,-0.00001381,0.00001810,-0.00001466,- 0.00000640,-0.00000332,0.00006822,-0.00008987,-0.00002136,0.00000197,0 .00000874,-0.00000215,-0.00000597,0.00003458,0.00001498,-0.00001246,0. 00000301,-0.00000052|||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 17:43:18 2012.