Entering Link 1 = C:\G09W\l1.exe PID= 3852. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 28-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\smw110\Desktop\Module_3\2b_hexadiene_chair_optfreq.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; ---------------- Chair TS OPTFREQ ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.5038 1.44371 -0.08341 H 0.27493 1.58387 0.64273 H -0.23242 0.99612 -1.01925 C -1.81766 1.73219 0.26166 H -2.58304 1.53854 -0.46878 C -2.20822 2.25355 1.48791 H -1.47057 2.32915 2.26474 H -3.23815 2.33732 1.77411 C -2.49149 -0.0035 2.10096 H -3.27387 -0.06558 1.3679 H -2.76515 0.30292 3.0914 C -1.17404 -0.2799 1.75968 H -0.42671 -0.19073 2.52805 C -0.7583 -0.66443 0.49187 H -1.46011 -0.77009 -0.3141 H 0.27296 -0.867 0.27935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0723 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3887 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.611 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.4225 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.4646 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.6117 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.4789 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.306 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6172 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.5644 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.5897 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.6304 calculate D2E/DX2 analytically ! ! R17 R(4,15) 2.5924 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0739 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.3559 calculate D2E/DX2 analytically ! ! R21 R(6,10) 2.5551 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.5858 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.7499 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.5515 calculate D2E/DX2 analytically ! ! R25 R(7,12) 2.674 calculate D2E/DX2 analytically ! ! R26 R(8,9) 2.4787 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0739 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0723 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3887 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0739 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.457 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.4 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 118.0273 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 78.13 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 122.8893 calculate D2E/DX2 analytically ! ! A6 A(3,1,12) 113.9222 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 68.6134 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 69.9611 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 117.1522 calculate D2E/DX2 analytically ! ! A10 A(12,1,15) 50.4031 calculate D2E/DX2 analytically ! ! A11 A(12,1,16) 50.0647 calculate D2E/DX2 analytically ! ! A12 A(15,1,16) 44.0822 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 117.8463 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 124.3015 calculate D2E/DX2 analytically ! ! A15 A(1,4,9) 106.2872 calculate D2E/DX2 analytically ! ! A16 A(1,4,10) 119.9213 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 117.8522 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 100.0586 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 76.2702 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 115.4549 calculate D2E/DX2 analytically ! ! A21 A(5,4,14) 100.4854 calculate D2E/DX2 analytically ! ! A22 A(5,4,15) 76.911 calculate D2E/DX2 analytically ! ! A23 A(6,4,14) 112.2154 calculate D2E/DX2 analytically ! ! A24 A(6,4,15) 126.6798 calculate D2E/DX2 analytically ! ! A25 A(9,4,14) 55.8015 calculate D2E/DX2 analytically ! ! A26 A(9,4,15) 63.3504 calculate D2E/DX2 analytically ! ! A27 A(10,4,12) 49.2264 calculate D2E/DX2 analytically ! ! A28 A(10,4,14) 63.3978 calculate D2E/DX2 analytically ! ! A29 A(10,4,15) 59.8322 calculate D2E/DX2 analytically ! ! A30 A(12,4,15) 49.025 calculate D2E/DX2 analytically ! ! A31 A(4,6,7) 118.1673 calculate D2E/DX2 analytically ! ! A32 A(4,6,8) 122.3597 calculate D2E/DX2 analytically ! ! A33 A(4,6,11) 108.9643 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 117.4644 calculate D2E/DX2 analytically ! ! A35 A(7,6,10) 112.6033 calculate D2E/DX2 analytically ! ! A36 A(7,6,11) 75.6691 calculate D2E/DX2 analytically ! ! A37 A(8,6,10) 71.5083 calculate D2E/DX2 analytically ! ! A38 A(8,6,11) 71.7316 calculate D2E/DX2 analytically ! ! A39 A(8,6,12) 114.0069 calculate D2E/DX2 analytically ! ! A40 A(10,6,11) 41.8058 calculate D2E/DX2 analytically ! ! A41 A(10,6,12) 47.5669 calculate D2E/DX2 analytically ! ! A42 A(11,6,12) 47.5241 calculate D2E/DX2 analytically ! ! A43 A(4,9,7) 48.379 calculate D2E/DX2 analytically ! ! A44 A(4,9,8) 50.1022 calculate D2E/DX2 analytically ! ! A45 A(4,9,11) 121.6906 calculate D2E/DX2 analytically ! ! A46 A(7,9,8) 42.7453 calculate D2E/DX2 analytically ! ! A47 A(7,9,10) 112.8391 calculate D2E/DX2 analytically ! ! A48 A(7,9,11) 77.3831 calculate D2E/DX2 analytically ! ! A49 A(8,9,10) 75.2336 calculate D2E/DX2 analytically ! ! A50 A(8,9,11) 76.9992 calculate D2E/DX2 analytically ! ! A51 A(8,9,12) 116.1887 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 117.457 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 120.7887 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 121.7355 calculate D2E/DX2 analytically ! ! A55 A(1,12,6) 54.4498 calculate D2E/DX2 analytically ! ! A56 A(1,12,7) 61.1631 calculate D2E/DX2 analytically ! ! A57 A(1,12,9) 106.5962 calculate D2E/DX2 analytically ! ! A58 A(1,12,13) 105.7358 calculate D2E/DX2 analytically ! ! A59 A(2,12,4) 48.3976 calculate D2E/DX2 analytically ! ! A60 A(2,12,6) 60.588 calculate D2E/DX2 analytically ! ! A61 A(2,12,7) 56.3579 calculate D2E/DX2 analytically ! ! A62 A(2,12,9) 119.3017 calculate D2E/DX2 analytically ! ! A63 A(2,12,13) 82.0027 calculate D2E/DX2 analytically ! ! A64 A(4,12,7) 47.4386 calculate D2E/DX2 analytically ! ! A65 A(4,12,13) 121.4333 calculate D2E/DX2 analytically ! ! A66 A(6,12,13) 104.8055 calculate D2E/DX2 analytically ! ! A67 A(6,12,14) 106.1114 calculate D2E/DX2 analytically ! ! A68 A(7,12,13) 82.0235 calculate D2E/DX2 analytically ! ! A69 A(7,12,14) 118.4159 calculate D2E/DX2 analytically ! ! A70 A(9,12,13) 117.8463 calculate D2E/DX2 analytically ! ! A71 A(9,12,14) 124.3015 calculate D2E/DX2 analytically ! ! A72 A(13,12,14) 117.8522 calculate D2E/DX2 analytically ! ! A73 A(2,14,3) 44.9045 calculate D2E/DX2 analytically ! ! A74 A(2,14,4) 49.2195 calculate D2E/DX2 analytically ! ! A75 A(2,14,15) 114.0347 calculate D2E/DX2 analytically ! ! A76 A(2,14,16) 77.4397 calculate D2E/DX2 analytically ! ! A77 A(3,14,4) 51.5655 calculate D2E/DX2 analytically ! ! A78 A(3,14,12) 117.8518 calculate D2E/DX2 analytically ! ! A79 A(3,14,15) 74.2212 calculate D2E/DX2 analytically ! ! A80 A(3,14,16) 77.6916 calculate D2E/DX2 analytically ! ! A81 A(4,14,16) 122.8286 calculate D2E/DX2 analytically ! ! A82 A(12,14,15) 121.1194 calculate D2E/DX2 analytically ! ! A83 A(12,14,16) 121.4163 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 117.4644 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.147 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 2.8193 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) -66.0384 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,10) -87.4721 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -3.0847 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 176.8815 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,9) 108.0239 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,10) 86.5902 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,5) -85.7918 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,6) 94.1745 calculate D2E/DX2 analytically ! ! D11 D(16,1,4,9) 25.3168 calculate D2E/DX2 analytically ! ! D12 D(16,1,4,10) 3.8831 calculate D2E/DX2 analytically ! ! D13 D(3,1,12,6) -147.7902 calculate D2E/DX2 analytically ! ! D14 D(3,1,12,7) -173.6144 calculate D2E/DX2 analytically ! ! D15 D(3,1,12,9) -118.786 calculate D2E/DX2 analytically ! ! D16 D(3,1,12,13) 115.0314 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,6) -120.0001 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,7) -145.8242 calculate D2E/DX2 analytically ! ! D19 D(15,1,12,9) -90.9959 calculate D2E/DX2 analytically ! ! D20 D(15,1,12,13) 142.8215 calculate D2E/DX2 analytically ! ! D21 D(16,1,12,6) -178.4451 calculate D2E/DX2 analytically ! ! D22 D(16,1,12,7) 155.7308 calculate D2E/DX2 analytically ! ! D23 D(16,1,12,9) -149.4409 calculate D2E/DX2 analytically ! ! D24 D(16,1,12,13) 84.3765 calculate D2E/DX2 analytically ! ! D25 D(1,2,12,14) 56.0194 calculate D2E/DX2 analytically ! ! D26 D(1,4,6,7) -7.8035 calculate D2E/DX2 analytically ! ! D27 D(1,4,6,8) -171.2628 calculate D2E/DX2 analytically ! ! D28 D(1,4,6,11) -91.3218 calculate D2E/DX2 analytically ! ! D29 D(5,4,6,7) 172.1627 calculate D2E/DX2 analytically ! ! D30 D(5,4,6,8) 8.7035 calculate D2E/DX2 analytically ! ! D31 D(5,4,6,11) 88.6444 calculate D2E/DX2 analytically ! ! D32 D(14,4,6,7) 56.1777 calculate D2E/DX2 analytically ! ! D33 D(14,4,6,8) -107.2815 calculate D2E/DX2 analytically ! ! D34 D(14,4,6,11) -27.3406 calculate D2E/DX2 analytically ! ! D35 D(15,4,6,7) 77.9078 calculate D2E/DX2 analytically ! ! D36 D(15,4,6,8) -85.5514 calculate D2E/DX2 analytically ! ! D37 D(15,4,6,11) -5.6104 calculate D2E/DX2 analytically ! ! D38 D(1,4,9,7) 91.0844 calculate D2E/DX2 analytically ! ! D39 D(1,4,9,8) 148.5611 calculate D2E/DX2 analytically ! ! D40 D(1,4,9,11) 117.9664 calculate D2E/DX2 analytically ! ! D41 D(5,4,9,7) -145.8189 calculate D2E/DX2 analytically ! ! D42 D(5,4,9,8) -88.3421 calculate D2E/DX2 analytically ! ! D43 D(5,4,9,11) -118.9369 calculate D2E/DX2 analytically ! ! D44 D(14,4,9,7) 118.2737 calculate D2E/DX2 analytically ! ! D45 D(14,4,9,8) 175.7504 calculate D2E/DX2 analytically ! ! D46 D(14,4,9,11) 145.1557 calculate D2E/DX2 analytically ! ! D47 D(15,4,9,7) 144.4457 calculate D2E/DX2 analytically ! ! D48 D(15,4,9,8) -158.0776 calculate D2E/DX2 analytically ! ! D49 D(15,4,9,11) 171.3276 calculate D2E/DX2 analytically ! ! D50 D(5,4,12,2) 140.1321 calculate D2E/DX2 analytically ! ! D51 D(5,4,12,7) -140.8492 calculate D2E/DX2 analytically ! ! D52 D(5,4,12,13) -179.3984 calculate D2E/DX2 analytically ! ! D53 D(10,4,12,2) -179.1213 calculate D2E/DX2 analytically ! ! D54 D(10,4,12,7) -100.1025 calculate D2E/DX2 analytically ! ! D55 D(10,4,12,13) -138.6517 calculate D2E/DX2 analytically ! ! D56 D(15,4,12,2) 98.3451 calculate D2E/DX2 analytically ! ! D57 D(15,4,12,7) 177.3638 calculate D2E/DX2 analytically ! ! D58 D(15,4,12,13) 138.8146 calculate D2E/DX2 analytically ! ! D59 D(5,4,14,2) 146.3881 calculate D2E/DX2 analytically ! ! D60 D(5,4,14,3) 87.0252 calculate D2E/DX2 analytically ! ! D61 D(5,4,14,16) 120.3212 calculate D2E/DX2 analytically ! ! D62 D(6,4,14,2) -87.5394 calculate D2E/DX2 analytically ! ! D63 D(6,4,14,3) -146.9023 calculate D2E/DX2 analytically ! ! D64 D(6,4,14,16) -113.6063 calculate D2E/DX2 analytically ! ! D65 D(9,4,14,2) -118.5068 calculate D2E/DX2 analytically ! ! D66 D(9,4,14,3) -177.8697 calculate D2E/DX2 analytically ! ! D67 D(9,4,14,16) -144.5737 calculate D2E/DX2 analytically ! ! D68 D(10,4,14,2) -144.8743 calculate D2E/DX2 analytically ! ! D69 D(10,4,14,3) 155.7628 calculate D2E/DX2 analytically ! ! D70 D(10,4,14,16) -170.9412 calculate D2E/DX2 analytically ! ! D71 D(14,4,15,1) -58.295 calculate D2E/DX2 analytically ! ! D72 D(9,6,10,4) -110.8801 calculate D2E/DX2 analytically ! ! D73 D(8,6,12,1) 146.5283 calculate D2E/DX2 analytically ! ! D74 D(8,6,12,2) 173.8099 calculate D2E/DX2 analytically ! ! D75 D(8,6,12,13) -114.5029 calculate D2E/DX2 analytically ! ! D76 D(8,6,12,14) 120.0931 calculate D2E/DX2 analytically ! ! D77 D(10,6,12,1) 117.8794 calculate D2E/DX2 analytically ! ! D78 D(10,6,12,2) 145.1609 calculate D2E/DX2 analytically ! ! D79 D(10,6,12,13) -143.1518 calculate D2E/DX2 analytically ! ! D80 D(10,6,12,14) 91.4441 calculate D2E/DX2 analytically ! ! D81 D(11,6,12,1) 175.7171 calculate D2E/DX2 analytically ! ! D82 D(11,6,12,2) -157.0013 calculate D2E/DX2 analytically ! ! D83 D(11,6,12,13) -85.3141 calculate D2E/DX2 analytically ! ! D84 D(11,6,12,14) 149.2819 calculate D2E/DX2 analytically ! ! D85 D(6,7,9,12) 115.4389 calculate D2E/DX2 analytically ! ! D86 D(8,9,12,1) -27.1447 calculate D2E/DX2 analytically ! ! D87 D(8,9,12,2) -5.2862 calculate D2E/DX2 analytically ! ! D88 D(8,9,12,13) 91.3775 calculate D2E/DX2 analytically ! ! D89 D(8,9,12,14) -88.6563 calculate D2E/DX2 analytically ! ! D90 D(10,9,12,1) 60.7012 calculate D2E/DX2 analytically ! ! D91 D(10,9,12,2) 82.5597 calculate D2E/DX2 analytically ! ! D92 D(10,9,12,13) 179.2234 calculate D2E/DX2 analytically ! ! D93 D(10,9,12,14) -0.8104 calculate D2E/DX2 analytically ! ! D94 D(11,9,12,1) -117.6834 calculate D2E/DX2 analytically ! ! D95 D(11,9,12,2) -95.8249 calculate D2E/DX2 analytically ! ! D96 D(11,9,12,13) 0.8388 calculate D2E/DX2 analytically ! ! D97 D(11,9,12,14) -179.195 calculate D2E/DX2 analytically ! ! D98 D(6,12,14,3) 24.6403 calculate D2E/DX2 analytically ! ! D99 D(6,12,14,15) -63.0525 calculate D2E/DX2 analytically ! ! D100 D(6,12,14,16) 116.9454 calculate D2E/DX2 analytically ! ! D101 D(7,12,14,3) 3.8422 calculate D2E/DX2 analytically ! ! D102 D(7,12,14,15) -83.8505 calculate D2E/DX2 analytically ! ! D103 D(7,12,14,16) 96.1474 calculate D2E/DX2 analytically ! ! D104 D(9,12,14,3) 87.7078 calculate D2E/DX2 analytically ! ! D105 D(9,12,14,15) 0.015 calculate D2E/DX2 analytically ! ! D106 D(9,12,14,16) -179.9871 calculate D2E/DX2 analytically ! ! D107 D(13,12,14,3) -92.326 calculate D2E/DX2 analytically ! ! D108 D(13,12,14,15) 179.9813 calculate D2E/DX2 analytically ! ! D109 D(13,12,14,16) -0.0209 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 -0.503795 1.443714 -0.083414 2 1 0 0.274929 1.583872 0.642735 3 1 0 -0.232422 0.996124 -1.019246 4 6 0 -1.817657 1.732186 0.261657 5 1 0 -2.583039 1.538536 -0.468781 6 6 0 -2.208215 2.253546 1.487913 7 1 0 -1.470570 2.329145 2.264739 8 1 0 -3.238149 2.337320 1.774114 9 6 0 -2.491486 -0.003504 2.100963 10 1 0 -3.273865 -0.065576 1.367902 11 1 0 -2.765151 0.302925 3.091401 12 6 0 -1.174042 -0.279896 1.759681 13 1 0 -0.426712 -0.190733 2.528053 14 6 0 -0.758298 -0.664431 0.491870 15 1 0 -1.460110 -0.770091 -0.314102 16 1 0 0.272961 -0.866998 0.279353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073940 0.000000 3 H 1.072269 1.834402 0.000000 4 C 1.388713 2.132166 2.166903 0.000000 5 H 2.116779 3.066839 2.474393 1.075569 0.000000 6 C 2.455595 2.707174 3.430847 1.388544 2.116692 7 H 2.689324 2.496616 3.754265 2.118765 3.055287 8 H 3.424271 3.766884 4.316950 2.161367 2.469373 9 C 3.288899 3.507027 3.979739 2.617195 2.998309 10 H 3.472400 3.980011 4.009496 2.564423 2.534526 11 H 4.061353 4.108391 4.877772 3.308774 3.772903 12 C 2.610951 2.611650 3.199579 2.589747 3.202813 13 H 3.081740 2.682526 3.745625 3.281600 4.076903 14 C 2.200000 2.478948 2.305961 2.630402 3.017548 15 H 2.422537 3.076855 2.263616 2.592437 2.571897 16 H 2.464618 2.477663 2.326584 3.335679 3.808285 6 7 8 9 10 6 C 0.000000 7 H 1.073915 0.000000 8 H 1.072237 1.834425 0.000000 9 C 2.355918 2.551538 2.478667 0.000000 10 H 2.555061 3.129038 2.437250 1.073940 0.000000 11 H 2.585783 2.542613 2.469359 1.072269 1.834402 12 C 2.749855 2.673969 3.333251 1.388713 2.146784 13 H 3.198460 2.740212 3.855340 2.116779 3.076995 14 C 3.407192 3.551323 4.099307 2.455595 2.730227 15 H 3.598514 4.031847 4.144643 2.735677 2.572001 16 H 4.165891 4.146925 4.982957 3.421411 3.795681 11 12 13 14 15 11 H 0.000000 12 C 2.155177 0.000000 13 H 2.455475 1.075569 0.000000 14 C 3.423566 1.388544 2.116692 0.000000 15 H 3.801572 2.150046 3.079190 1.073915 0.000000 16 H 4.301914 2.151715 2.450211 1.072237 1.834425 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 0.212895 -1.597322 -0.243403 2 1 0 0.365974 -1.464472 -1.298043 3 1 0 0.928854 -2.192004 0.289060 4 6 0 -0.814971 -0.909542 0.388242 5 1 0 -0.916608 -1.024689 1.452788 6 6 0 -1.719655 -0.082474 -0.264107 7 1 0 -1.548078 0.138491 -1.300943 8 1 0 -2.413894 0.539580 0.265774 9 6 0 -0.186988 1.627999 0.260833 10 1 0 -0.403603 1.452543 1.297965 11 1 0 -0.802231 2.335085 -0.259998 12 6 0 0.832248 0.935450 -0.379524 13 1 0 1.000033 1.139082 -1.422228 14 6 0 1.649373 -0.002094 0.238030 15 1 0 1.528095 -0.245482 1.276947 16 1 0 2.424045 -0.510238 -0.301753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4199509 3.9658240 2.4511364 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2571469483 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) = -231.563651856 A.U. after 14 cycles Convg = 0.1698D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.48D-02 1.14D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.13D-03 1.82D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.15D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.49D-07 6.84D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.32D-10 4.22D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.67D-12 2.75D-07. Inverted reduced A of dimension 226 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17860 -11.17215 -11.17055 -11.16716 -11.16009 Alpha occ. eigenvalues -- -11.15724 -1.09818 -1.03065 -0.95004 -0.87470 Alpha occ. eigenvalues -- -0.76228 -0.75826 -0.65488 -0.64056 -0.61300 Alpha occ. eigenvalues -- -0.58222 -0.54393 -0.52086 -0.50255 -0.49912 Alpha occ. eigenvalues -- -0.48474 -0.29796 -0.27102 Alpha virt. eigenvalues -- 0.11549 0.20129 0.26193 0.26713 0.27615 Alpha virt. eigenvalues -- 0.29680 0.33146 0.33570 0.36841 0.37482 Alpha virt. eigenvalues -- 0.38296 0.38961 0.42672 0.52572 0.56086 Alpha virt. eigenvalues -- 0.57282 0.61323 0.88887 0.89445 0.90359 Alpha virt. eigenvalues -- 0.94757 0.96625 1.01534 1.04519 1.05161 Alpha virt. eigenvalues -- 1.06014 1.08869 1.09977 1.14320 1.16895 Alpha virt. eigenvalues -- 1.21340 1.28973 1.30563 1.32677 1.34990 Alpha virt. eigenvalues -- 1.35424 1.37092 1.41476 1.42406 1.42804 Alpha virt. eigenvalues -- 1.48885 1.53244 1.59229 1.63279 1.69898 Alpha virt. eigenvalues -- 1.78167 1.80557 2.11328 2.20086 2.24724 Alpha virt. eigenvalues -- 2.71087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372332 0.397531 0.393387 0.431788 -0.039774 -0.091837 2 H 0.397531 0.460849 -0.020155 -0.054614 0.002003 0.001793 3 H 0.393387 -0.020155 0.453226 -0.044150 -0.001156 0.002301 4 C 0.431788 -0.054614 -0.044150 5.341426 0.401404 0.483980 5 H -0.039774 0.002003 -0.001156 0.401404 0.456796 -0.037453 6 C -0.091837 0.001793 0.002301 0.483980 -0.037453 5.297033 7 H 0.001226 0.001806 0.000017 -0.058144 0.002147 0.396669 8 H 0.002365 0.000022 -0.000041 -0.045741 -0.001332 0.391642 9 C -0.018348 0.000452 0.000145 -0.051974 -0.000081 0.025895 10 H 0.000414 0.000013 -0.000004 -0.003628 0.000656 -0.008601 11 H 0.000057 0.000000 0.000000 0.000425 0.000006 -0.002503 12 C -0.059472 -0.002047 0.000627 -0.094156 0.000753 -0.038296 13 H 0.000377 0.000536 -0.000001 0.000651 0.000007 0.000333 14 C 0.070202 -0.010864 -0.012579 -0.052269 0.000279 -0.012855 15 H -0.015231 0.000919 -0.001123 -0.003367 0.000871 0.000323 16 H -0.007406 -0.000330 -0.001220 0.000980 0.000002 0.000043 7 8 9 10 11 12 1 C 0.001226 0.002365 -0.018348 0.000414 0.000057 -0.059472 2 H 0.001806 0.000022 0.000452 0.000013 0.000000 -0.002047 3 H 0.000017 -0.000041 0.000145 -0.000004 0.000000 0.000627 4 C -0.058144 -0.045741 -0.051974 -0.003628 0.000425 -0.094156 5 H 0.002147 -0.001332 -0.000081 0.000656 0.000006 0.000753 6 C 0.396669 0.391642 0.025895 -0.008601 -0.002503 -0.038296 7 H 0.468099 -0.022019 -0.005427 0.000554 -0.000102 -0.000726 8 H -0.022019 0.456969 -0.002991 -0.000344 -0.000589 0.000434 9 C -0.005427 -0.002991 5.323388 0.399655 0.392630 0.487274 10 H 0.000554 -0.000344 0.399655 0.466686 -0.021502 -0.052769 11 H -0.000102 -0.000589 0.392630 -0.021502 0.456534 -0.045492 12 C -0.000726 0.000434 0.487274 -0.052769 -0.045492 5.317002 13 H 0.000401 0.000004 -0.036620 0.001878 -0.001365 0.404607 14 C 0.000277 0.000020 -0.094079 0.001513 0.002331 0.428780 15 H 0.000015 0.000000 0.001880 0.001425 0.000013 -0.049869 16 H 0.000001 0.000000 0.002342 0.000012 -0.000044 -0.045463 13 14 15 16 1 C 0.000377 0.070202 -0.015231 -0.007406 2 H 0.000536 -0.010864 0.000919 -0.000330 3 H -0.000001 -0.012579 -0.001123 -0.001220 4 C 0.000651 -0.052269 -0.003367 0.000980 5 H 0.000007 0.000279 0.000871 0.000002 6 C 0.000333 -0.012855 0.000323 0.000043 7 H 0.000401 0.000277 0.000015 0.000001 8 H 0.000004 0.000020 0.000000 0.000000 9 C -0.036620 -0.094079 0.001880 0.002342 10 H 0.001878 0.001513 0.001425 0.000012 11 H -0.001365 0.002331 0.000013 -0.000044 12 C 0.404607 0.428780 -0.049869 -0.045463 13 H 0.452627 -0.039766 0.001830 -0.001286 14 C -0.039766 5.366999 0.397452 0.391404 15 H 0.001830 0.397452 0.458510 -0.020320 16 H -0.001286 0.391404 -0.020320 0.451005 Mulliken atomic charges: 1 1 C -0.437610 2 H 0.222083 3 H 0.230726 4 C -0.252610 5 H 0.214871 6 C -0.408468 7 H 0.215205 8 H 0.221600 9 C -0.424142 10 H 0.214042 11 H 0.219599 12 C -0.251187 13 H 0.215787 14 C -0.436846 15 H 0.226672 16 H 0.230280 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015199 4 C -0.037739 6 C 0.028336 9 C 0.009498 12 C -0.035400 14 C 0.020105 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.801073 2 H 0.341142 3 H 0.473189 4 C -0.498417 5 H 0.438849 6 C -0.744286 7 H 0.311661 8 H 0.478224 9 C -0.840370 10 H 0.341213 11 H 0.511668 12 C -0.512553 13 H 0.461878 14 C -0.821130 15 H 0.347026 16 H 0.512979 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013258 2 H 0.000000 3 H 0.000000 4 C -0.059568 5 H 0.000000 6 C 0.045600 7 H 0.000000 8 H 0.000000 9 C 0.012511 10 H 0.000000 11 H 0.000000 12 C -0.050675 13 H 0.000000 14 C 0.038875 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 574.7545 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3015 Y= 0.0518 Z= 0.0308 Tot= 0.3075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2734 YY= -42.6360 ZZ= -36.1880 XY= -6.2139 XZ= -1.1352 YZ= -1.3581 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5743 YY= -2.9369 ZZ= 3.5112 XY= -6.2139 XZ= -1.1352 YZ= -1.3581 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4261 YYY= 1.8081 ZZZ= 0.0693 XYY= 0.0426 XXY= 0.3240 XXZ= -0.0762 XZZ= 0.2687 YZZ= -0.0576 YYZ= -0.4329 XYZ= -0.5453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -363.5912 YYYY= -362.3498 ZZZZ= -91.8496 XXXY= -27.3921 XXXZ= -8.6562 YYYX= -25.9662 YYYZ= -8.5747 ZZZX= -2.5055 ZZZY= -2.8674 XXYY= -120.2619 XXZZ= -74.3743 YYZZ= -72.1629 XXYZ= -1.6275 YYXZ= -0.6475 ZZXY= -3.0420 N-N= 2.302571469483D+02 E-N=-9.985955072225D+02 KE= 2.311354036431D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.456 -5.737 73.164 3.315 3.349 50.045 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 -0.015649019 -0.043590586 0.018981468 2 1 0.003044789 0.012226366 -0.007710619 3 1 0.001000485 0.019156856 -0.007146751 4 6 -0.004609896 0.075242330 -0.011922303 5 1 -0.000190118 -0.000102278 -0.000344336 6 6 0.010371264 -0.055954118 -0.019114192 7 1 -0.001435180 0.016101051 -0.001674065 8 1 0.000708682 0.013872220 -0.005546283 9 6 0.037307407 0.015676260 -0.011953518 10 1 -0.000776798 -0.010501890 0.005651682 11 1 -0.000207632 -0.007244283 0.001474216 12 6 -0.030062195 -0.057929877 0.029424841 13 1 0.000251683 0.000552687 -0.000277058 14 6 0.002399648 0.048712885 0.001752675 15 1 -0.000151218 -0.015434451 0.005344398 16 1 -0.002001902 -0.010783173 0.003059844 ------------------------------------------------------------------- Cartesian Forces: Max 0.075242330 RMS 0.021861905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021738808 RMS 0.003793764 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 --- -0.01928 0.00269 0.00425 0.00530 0.00764 Eigenvalues --- 0.00829 0.00931 0.00964 0.01067 0.01089 Eigenvalues --- 0.01153 0.01206 0.01231 0.01249 0.01288 Eigenvalues --- 0.01483 0.01698 0.01987 0.02022 0.02384 Eigenvalues --- 0.03305 0.03589 0.03744 0.04676 0.05995 Eigenvalues --- 0.06170 0.06648 0.07643 0.18909 0.23515 Eigenvalues --- 0.24163 0.26661 0.26952 0.28791 0.29000 Eigenvalues --- 0.30319 0.32166 0.32793 0.32982 0.34109 Eigenvalues --- 0.39052 0.39115 Eigenvectors required to have negative eigenvalues: R5 R20 R7 R22 R26 1 0.32160 -0.27118 0.19765 -0.17698 -0.17083 R9 D6 D5 R6 R10 1 0.16898 -0.15840 -0.15637 0.15177 0.14988 RFO step: Lambda0=3.910143070D-03 Lambda=-3.38197191D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.01230930 RMS(Int)= 0.00051342 Iteration 2 RMS(Cart)= 0.00024179 RMS(Int)= 0.00044782 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00044782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02945 -0.00068 0.00000 -0.00136 -0.00162 2.02783 R2 2.02629 -0.00264 0.00000 -0.00234 -0.00234 2.02396 R3 2.62429 -0.00739 0.00000 -0.02232 -0.02251 2.60178 R4 4.93398 0.00267 0.00000 0.05979 0.05993 4.99391 R5 4.15740 -0.00257 0.00000 0.03740 0.03754 4.19494 R6 4.57793 -0.00103 0.00000 0.03012 0.02988 4.60781 R7 4.65745 0.00162 0.00000 0.05340 0.05338 4.71083 R8 4.93530 0.00597 0.00000 0.05875 0.05884 4.99415 R9 4.68453 -0.00205 0.00000 0.02509 0.02494 4.70947 R10 4.35764 0.00497 0.00000 0.08045 0.08040 4.43803 R11 2.03253 0.00039 0.00000 0.00005 0.00005 2.03258 R12 2.62397 -0.02174 0.00000 -0.01473 -0.01334 2.61063 R13 4.94578 -0.00052 0.00000 0.01672 0.01646 4.96224 R14 4.84606 0.00295 0.00000 0.04766 0.04755 4.89361 R15 4.89391 0.01130 0.00000 0.10219 0.10199 4.99590 R16 4.97074 -0.00003 0.00000 0.04794 0.04828 5.01902 R17 4.89900 0.00355 0.00000 0.04474 0.04515 4.94415 R18 2.02941 0.00008 0.00000 -0.00175 -0.00109 2.02832 R19 2.02623 -0.00261 0.00000 -0.00241 -0.00220 2.02403 R20 4.45204 -0.00067 0.00000 -0.10227 -0.10171 4.35033 R21 4.82837 -0.00184 0.00000 -0.05213 -0.05229 4.77608 R22 4.88642 0.00349 0.00000 -0.03463 -0.03446 4.85196 R23 5.19647 -0.00611 0.00000 -0.02122 -0.02103 5.17544 R24 4.82171 0.00058 0.00000 -0.04251 -0.04324 4.77847 R25 5.05307 0.00215 0.00000 0.03366 0.03310 5.08617 R26 4.68400 0.00470 0.00000 -0.01394 -0.01430 4.66970 R27 2.02945 -0.00014 0.00000 -0.00135 -0.00124 2.02821 R28 2.02629 -0.00277 0.00000 -0.00090 -0.00103 2.02526 R29 2.62429 -0.02138 0.00000 -0.01190 -0.01139 2.61290 R30 2.03253 0.00002 0.00000 -0.00001 -0.00001 2.03252 R31 2.62397 -0.00620 0.00000 -0.02065 -0.02090 2.60306 R32 2.02941 -0.00099 0.00000 -0.00200 -0.00241 2.02700 R33 2.02623 -0.00094 0.00000 -0.00027 -0.00029 2.02595 A1 2.05001 -0.00222 0.00000 -0.00578 -0.00600 2.04401 A2 2.08392 0.00334 0.00000 0.01099 0.01084 2.09476 A3 2.05997 0.00000 0.00000 -0.00850 -0.00866 2.05131 A4 1.36363 -0.00033 0.00000 -0.00179 -0.00186 1.36177 A5 2.14482 -0.00034 0.00000 -0.00164 -0.00199 2.14283 A6 1.98832 0.00241 0.00000 0.01252 0.01251 2.00082 A7 1.19753 0.00315 0.00000 0.02429 0.02437 1.22190 A8 1.22105 0.00397 0.00000 0.02345 0.02342 1.24448 A9 2.04469 0.00245 0.00000 0.00753 0.00771 2.05240 A10 0.87970 -0.00098 0.00000 -0.01273 -0.01280 0.86690 A11 0.87379 -0.00208 0.00000 -0.01550 -0.01537 0.85842 A12 0.76938 -0.00098 0.00000 -0.00920 -0.00924 0.76014 A13 2.05681 0.00095 0.00000 0.00727 0.00718 2.06399 A14 2.16947 -0.00297 0.00000 -0.01059 -0.01166 2.15781 A15 1.85506 -0.00704 0.00000 -0.01737 -0.01754 1.83753 A16 2.09302 -0.00640 0.00000 -0.02181 -0.02199 2.07103 A17 2.05691 0.00202 0.00000 0.00330 0.00325 2.06016 A18 1.74635 0.00182 0.00000 0.01501 0.01494 1.76129 A19 1.33117 0.00198 0.00000 0.01695 0.01697 1.34814 A20 2.01507 -0.00029 0.00000 0.00760 0.00750 2.02257 A21 1.75380 0.00112 0.00000 0.01535 0.01524 1.76904 A22 1.34235 0.00146 0.00000 0.01939 0.01938 1.36173 A23 1.95853 -0.00518 0.00000 -0.05481 -0.05478 1.90375 A24 2.21098 -0.00467 0.00000 -0.06068 -0.06060 2.15038 A25 0.97392 -0.00635 0.00000 -0.01588 -0.01596 0.95796 A26 1.10567 -0.00541 0.00000 -0.01636 -0.01642 1.08926 A27 0.85916 -0.00428 0.00000 -0.01560 -0.01560 0.84356 A28 1.10650 -0.00538 0.00000 -0.02028 -0.02030 1.08621 A29 1.04427 -0.00477 0.00000 -0.01956 -0.01956 1.02471 A30 0.85565 -0.00211 0.00000 -0.01687 -0.01685 0.83879 A31 2.06241 0.00867 0.00000 0.02445 0.02225 2.08466 A32 2.13558 -0.00142 0.00000 0.00607 0.00283 2.13841 A33 1.90178 0.00322 0.00000 0.05006 0.05000 1.95179 A34 2.05014 -0.00492 0.00000 0.00235 0.00006 2.05020 A35 1.96530 0.00050 0.00000 0.03200 0.03130 1.99659 A36 1.32068 -0.00122 0.00000 0.02138 0.02079 1.34147 A37 1.24806 0.00143 0.00000 0.03493 0.03480 1.28286 A38 1.25195 0.00367 0.00000 0.03739 0.03734 1.28929 A39 1.98980 -0.00086 0.00000 0.04087 0.04050 2.03029 A40 0.72965 -0.00143 0.00000 0.00630 0.00607 0.73572 A41 0.83020 -0.00206 0.00000 0.00460 0.00438 0.83458 A42 0.82945 -0.00495 0.00000 0.00158 0.00119 0.83064 A43 0.84437 -0.00207 0.00000 0.00519 0.00497 0.84934 A44 0.87445 -0.00574 0.00000 -0.00265 -0.00310 0.87135 A45 2.12390 -0.00194 0.00000 0.02931 0.02905 2.15296 A46 0.74605 -0.00206 0.00000 0.00463 0.00435 0.75039 A47 1.96941 -0.00091 0.00000 0.02595 0.02571 1.99512 A48 1.35059 0.00040 0.00000 0.02508 0.02501 1.37560 A49 1.31307 -0.00166 0.00000 0.01783 0.01773 1.33080 A50 1.34389 0.00333 0.00000 0.02843 0.02863 1.37252 A51 2.02788 0.00153 0.00000 0.03559 0.03550 2.06337 A52 2.05001 -0.00319 0.00000 -0.00020 -0.00134 2.04867 A53 2.10816 0.00577 0.00000 0.00508 0.00372 2.11188 A54 2.12469 -0.00246 0.00000 -0.00250 -0.00433 2.12036 A55 0.95033 -0.00610 0.00000 -0.01329 -0.01341 0.93692 A56 1.06750 -0.00457 0.00000 -0.01471 -0.01472 1.05278 A57 1.86045 -0.00397 0.00000 -0.04052 -0.04060 1.81985 A58 1.84544 0.00076 0.00000 0.00929 0.00922 1.85466 A59 0.84470 -0.00232 0.00000 -0.01653 -0.01641 0.82828 A60 1.05746 -0.00480 0.00000 -0.01190 -0.01197 1.04549 A61 0.98363 -0.00369 0.00000 -0.01240 -0.01237 0.97126 A62 2.08221 -0.00310 0.00000 -0.04410 -0.04413 2.03807 A63 1.43122 0.00127 0.00000 0.01462 0.01455 1.44577 A64 0.82796 -0.00315 0.00000 -0.00841 -0.00857 0.81939 A65 2.11941 -0.00080 0.00000 0.00151 0.00147 2.12088 A66 1.82920 0.00152 0.00000 0.00863 0.00871 1.83791 A67 1.85199 -0.00757 0.00000 -0.01775 -0.01801 1.83398 A68 1.43158 0.00126 0.00000 0.00867 0.00877 1.44035 A69 2.06675 -0.00640 0.00000 -0.01968 -0.01985 2.04689 A70 2.05681 0.00177 0.00000 0.00253 0.00248 2.05928 A71 2.16947 -0.00302 0.00000 -0.00851 -0.00936 2.16011 A72 2.05691 0.00125 0.00000 0.00600 0.00595 2.06286 A73 0.78373 -0.00138 0.00000 -0.01081 -0.01085 0.77289 A74 0.85904 -0.00059 0.00000 -0.00919 -0.00930 0.84975 A75 1.99028 0.00077 0.00000 -0.00451 -0.00468 1.98560 A76 1.35158 0.00137 0.00000 0.01104 0.01103 1.36261 A77 0.89999 -0.00261 0.00000 -0.01821 -0.01810 0.88189 A78 2.05690 0.00276 0.00000 0.00951 0.00965 2.06655 A79 1.29540 0.00050 0.00000 0.00237 0.00228 1.29768 A80 1.35597 0.00255 0.00000 0.01194 0.01184 1.36782 A81 2.14376 0.00066 0.00000 -0.00014 -0.00025 2.14351 A82 2.11393 0.00284 0.00000 0.00542 0.00525 2.11918 A83 2.11911 -0.00069 0.00000 -0.00007 -0.00013 2.11898 A84 2.05014 -0.00215 0.00000 -0.00535 -0.00556 2.04458 D1 -3.09180 -0.00234 0.00000 -0.01726 -0.01724 -3.10904 D2 0.04921 -0.00801 0.00000 -0.07128 -0.07096 -0.02175 D3 -1.15259 -0.00437 0.00000 -0.00664 -0.00696 -1.15955 D4 -1.52668 -0.00265 0.00000 -0.00307 -0.00347 -1.53015 D5 -0.05384 0.00673 0.00000 0.02403 0.02416 -0.02967 D6 3.08717 0.00107 0.00000 -0.02999 -0.02955 3.05761 D7 1.88537 0.00471 0.00000 0.03465 0.03444 1.91982 D8 1.51128 0.00642 0.00000 0.03822 0.03793 1.54922 D9 -1.49735 0.00040 0.00000 -0.00940 -0.00930 -1.50665 D10 1.64365 -0.00526 0.00000 -0.06341 -0.06302 1.58064 D11 0.44186 -0.00162 0.00000 0.00122 0.00098 0.44284 D12 0.06777 0.00010 0.00000 0.00480 0.00447 0.07224 D13 -2.57943 0.00042 0.00000 -0.00066 -0.00063 -2.58005 D14 -3.03014 -0.00093 0.00000 -0.00510 -0.00514 -3.03528 D15 -2.07321 0.00052 0.00000 -0.01709 -0.01696 -2.09017 D16 2.00768 0.00023 0.00000 -0.00246 -0.00248 2.00519 D17 -2.09440 0.00057 0.00000 0.00339 0.00346 -2.09094 D18 -2.54511 -0.00078 0.00000 -0.00106 -0.00106 -2.54617 D19 -1.58818 0.00067 0.00000 -0.01304 -0.01287 -1.60105 D20 2.49271 0.00038 0.00000 0.00158 0.00160 2.49431 D21 -3.11445 0.00051 0.00000 0.00299 0.00303 -3.11142 D22 2.71802 -0.00085 0.00000 -0.00146 -0.00148 2.71654 D23 -2.60824 0.00061 0.00000 -0.01344 -0.01330 -2.62153 D24 1.47265 0.00032 0.00000 0.00118 0.00118 1.47383 D25 0.97772 0.00021 0.00000 0.00094 0.00109 0.97881 D26 -0.13620 0.00896 0.00000 0.09991 0.10040 -0.03579 D27 -2.98910 0.00033 0.00000 -0.03283 -0.03347 -3.02257 D28 -1.59387 0.00630 0.00000 0.04291 0.04241 -1.55145 D29 3.00481 0.00330 0.00000 0.04589 0.04680 3.05160 D30 0.15190 -0.00533 0.00000 -0.08685 -0.08707 0.06483 D31 1.54714 0.00064 0.00000 -0.01111 -0.01119 1.53595 D32 0.98049 0.00444 0.00000 0.06615 0.06656 1.04705 D33 -1.87242 -0.00419 0.00000 -0.06659 -0.06731 -1.93972 D34 -0.47718 0.00178 0.00000 0.00915 0.00857 -0.46861 D35 1.35975 0.00242 0.00000 0.05211 0.05345 1.41319 D36 -1.49315 -0.00620 0.00000 -0.08063 -0.08043 -1.57358 D37 -0.09792 -0.00023 0.00000 -0.00489 -0.00454 -0.10246 D38 1.58972 0.00110 0.00000 -0.00419 -0.00379 1.58593 D39 2.59288 0.00207 0.00000 0.00148 0.00176 2.59464 D40 2.05890 0.00217 0.00000 0.00381 0.00418 2.06308 D41 -2.54502 0.00017 0.00000 0.00391 0.00396 -2.54106 D42 -1.54186 0.00115 0.00000 0.00958 0.00951 -1.53236 D43 -2.07584 0.00125 0.00000 0.01190 0.01193 -2.06391 D44 2.06427 0.00072 0.00000 -0.00303 -0.00277 2.06150 D45 3.06742 0.00169 0.00000 0.00263 0.00278 3.07020 D46 2.53344 0.00179 0.00000 0.00496 0.00520 2.53864 D47 2.52105 0.00156 0.00000 -0.00383 -0.00359 2.51746 D48 -2.75897 0.00254 0.00000 0.00184 0.00196 -2.75702 D49 2.99023 0.00264 0.00000 0.00417 0.00438 2.99461 D50 2.44577 0.00041 0.00000 0.00495 0.00481 2.45058 D51 -2.45828 -0.00122 0.00000 0.00457 0.00457 -2.45371 D52 -3.13109 0.00053 0.00000 0.00398 0.00396 -3.12713 D53 -3.12626 -0.00213 0.00000 0.00060 0.00049 -3.12576 D54 -1.74712 -0.00376 0.00000 0.00023 0.00025 -1.74687 D55 -2.41993 -0.00201 0.00000 -0.00036 -0.00036 -2.42029 D56 1.71645 0.00029 0.00000 0.00578 0.00560 1.72204 D57 3.09558 -0.00133 0.00000 0.00541 0.00536 3.10094 D58 2.42277 0.00041 0.00000 0.00482 0.00475 2.42752 D59 2.55495 -0.00024 0.00000 -0.00347 -0.00340 2.55156 D60 1.51888 0.00002 0.00000 -0.00199 -0.00188 1.51700 D61 2.10000 -0.00092 0.00000 -0.01277 -0.01268 2.08732 D62 -1.52785 0.00017 0.00000 -0.01854 -0.01819 -1.54604 D63 -2.56393 0.00044 0.00000 -0.01706 -0.01667 -2.58060 D64 -1.98280 -0.00051 0.00000 -0.02783 -0.02747 -2.01028 D65 -2.06833 0.00043 0.00000 0.00256 0.00248 -2.06585 D66 -3.10441 0.00070 0.00000 0.00404 0.00400 -3.10041 D67 -2.52329 -0.00024 0.00000 -0.00673 -0.00680 -2.53009 D68 -2.52853 -0.00069 0.00000 -0.00071 -0.00089 -2.52942 D69 2.71857 -0.00043 0.00000 0.00077 0.00063 2.71920 D70 -2.98349 -0.00137 0.00000 -0.01001 -0.01017 -2.99366 D71 -1.01744 0.00038 0.00000 0.00391 0.00373 -1.01371 D72 -1.93522 -0.00060 0.00000 -0.02530 -0.02508 -1.96030 D73 2.55740 0.00163 0.00000 -0.00038 0.00002 2.55742 D74 3.03355 0.00229 0.00000 -0.00350 -0.00309 3.03046 D75 -1.99845 0.00059 0.00000 0.00319 0.00337 -1.99508 D76 2.09602 0.00231 0.00000 0.00090 0.00131 2.09733 D77 2.05738 0.00045 0.00000 -0.00358 -0.00331 2.05407 D78 2.53354 0.00110 0.00000 -0.00670 -0.00642 2.52712 D79 -2.49847 -0.00059 0.00000 -0.00001 0.00005 -2.49843 D80 1.59600 0.00113 0.00000 -0.00230 -0.00201 1.59399 D81 3.06684 0.00191 0.00000 0.00240 0.00263 3.06948 D82 -2.74019 0.00257 0.00000 -0.00072 -0.00048 -2.74067 D83 -1.48901 0.00088 0.00000 0.00597 0.00599 -1.48302 D84 2.60546 0.00259 0.00000 0.00368 0.00393 2.60939 D85 2.01479 -0.00251 0.00000 0.00727 0.00717 2.02196 D86 -0.47376 0.00186 0.00000 0.00997 0.00978 -0.46399 D87 -0.09226 0.00002 0.00000 -0.00150 -0.00119 -0.09345 D88 1.59484 0.00092 0.00000 -0.00736 -0.00731 1.58753 D89 -1.54734 0.00645 0.00000 0.04078 0.04071 -1.50663 D90 1.05944 0.00337 0.00000 0.05530 0.05515 1.11459 D91 1.44094 0.00154 0.00000 0.04383 0.04419 1.48513 D92 3.12804 0.00244 0.00000 0.03797 0.03807 -3.11708 D93 -0.01414 0.00797 0.00000 0.08611 0.08609 0.07194 D94 -2.05396 -0.00213 0.00000 -0.04727 -0.04744 -2.10140 D95 -1.67246 -0.00397 0.00000 -0.05874 -0.05840 -1.73086 D96 0.01464 -0.00306 0.00000 -0.06459 -0.06452 -0.04988 D97 -3.12754 0.00247 0.00000 -0.01646 -0.01650 3.13914 D98 0.43005 -0.00177 0.00000 -0.00194 -0.00204 0.42801 D99 -1.10047 -0.00545 0.00000 -0.01323 -0.01333 -1.11381 D100 2.04108 0.00291 0.00000 0.01951 0.01947 2.06055 D101 0.06706 -0.00026 0.00000 -0.00029 -0.00037 0.06669 D102 -1.46347 -0.00394 0.00000 -0.01159 -0.01167 -1.47513 D103 1.67809 0.00441 0.00000 0.02116 0.02113 1.69922 D104 1.53079 -0.00439 0.00000 -0.05153 -0.05142 1.47937 D105 0.00026 -0.00806 0.00000 -0.06283 -0.06271 -0.06245 D106 -3.14137 0.00029 0.00000 -0.03008 -0.02991 3.11191 D107 -1.61139 0.00114 0.00000 -0.00339 -0.00330 -1.61469 D108 3.14127 -0.00253 0.00000 -0.01469 -0.01460 3.12667 D109 -0.00036 0.00582 0.00000 0.01806 0.01820 0.01784 Item Value Threshold Converged? Maximum Force 0.021739 0.000450 NO RMS Force 0.003794 0.000300 NO Maximum Displacement 0.068236 0.001800 NO RMS Displacement 0.012384 0.001200 NO Predicted change in Energy=-1.321677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515335 1.455291 -0.087315 2 1 0 0.267503 1.597759 0.632669 3 1 0 -0.240000 1.026485 -1.029348 4 6 0 -1.818013 1.754164 0.243282 5 1 0 -2.584003 1.571886 -0.489480 6 6 0 -2.205088 2.217437 1.485882 7 1 0 -1.470104 2.327715 2.260280 8 1 0 -3.233097 2.343340 1.758900 9 6 0 -2.478403 0.014601 2.096164 10 1 0 -3.264200 -0.074437 1.370540 11 1 0 -2.757167 0.292638 3.092946 12 6 0 -1.171820 -0.302530 1.773535 13 1 0 -0.426672 -0.217534 2.544488 14 6 0 -0.762372 -0.668326 0.510205 15 1 0 -1.463256 -0.781749 -0.293820 16 1 0 0.266405 -0.880603 0.295912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073084 0.000000 3 H 1.071032 1.829266 0.000000 4 C 1.376804 2.127313 2.153886 0.000000 5 H 2.110621 3.064470 2.466429 1.075596 0.000000 6 C 2.431272 2.688063 3.406805 1.381487 2.112432 7 H 2.680281 2.490227 3.745398 2.125625 3.061573 8 H 3.403436 3.752132 4.297332 2.155619 2.464077 9 C 3.270598 3.491162 3.975322 2.625903 3.020239 10 H 3.467228 3.976634 4.014633 2.589585 2.575407 11 H 4.060989 4.111561 4.885485 3.337462 3.807918 12 C 2.642664 2.642788 3.238939 2.643715 3.260205 13 H 3.119710 2.726210 3.788764 3.334512 4.130503 14 C 2.219867 2.492145 2.348506 2.655953 3.055530 15 H 2.438350 3.084796 2.303707 2.616330 2.614183 16 H 2.492866 2.501136 2.376919 3.359994 3.841401 6 7 8 9 10 6 C 0.000000 7 H 1.073339 0.000000 8 H 1.071071 1.832968 0.000000 9 C 2.302093 2.528656 2.471100 0.000000 10 H 2.527391 3.127419 2.448966 1.073282 0.000000 11 H 2.567547 2.547823 2.492302 1.071722 1.832624 12 C 2.738726 2.691483 3.354058 1.382686 2.143008 13 H 3.195699 2.765468 3.879593 2.112932 3.074117 14 C 3.370609 3.541173 4.090703 2.434423 2.711461 15 H 3.565497 4.023957 4.136686 2.716011 2.552211 16 H 4.137893 4.143368 4.978017 3.402391 3.777552 11 12 13 14 15 11 H 0.000000 12 C 2.146716 0.000000 13 H 2.447914 1.075564 0.000000 14 C 3.401941 1.377482 2.110501 0.000000 15 H 3.781361 2.142088 3.073896 1.072641 0.000000 16 H 4.282742 2.141502 2.444608 1.072084 1.830105 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 -0.209345 -1.598014 -0.250397 2 1 0 -0.017785 -1.507718 -1.302377 3 1 0 0.313888 -2.369806 0.276551 4 6 0 -1.041909 -0.699240 0.377800 5 1 0 -1.190041 -0.797812 1.438577 6 6 0 -1.649747 0.360569 -0.267058 7 1 0 -1.450548 0.529040 -1.308208 8 1 0 -2.207586 1.109971 0.256779 9 6 0 0.213572 1.604227 0.263025 10 1 0 -0.027451 1.496269 1.303307 11 1 0 -0.175856 2.462836 -0.246607 12 6 0 1.064159 0.714619 -0.366991 13 1 0 1.290619 0.881791 -1.405069 14 6 0 1.593810 -0.401007 0.243177 15 1 0 1.412577 -0.610750 1.279383 16 1 0 2.228947 -1.080742 -0.289671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4709651 3.9427434 2.4537009 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6194879201 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) = -231.576874460 A.U. after 15 cycles Convg = 0.2730D-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 -0.010363495 -0.038480900 0.013691722 2 1 0.002542107 0.011034756 -0.006278071 3 1 0.001239340 0.016258407 -0.006870645 4 6 -0.002268490 0.061264266 -0.014314414 5 1 -0.000042472 0.000379378 -0.000359732 6 6 0.003260142 -0.049343611 -0.006966242 7 1 -0.001034572 0.013869930 -0.002428097 8 1 0.000399425 0.012917310 -0.004624710 9 6 0.024534019 0.020134753 -0.007582709 10 1 -0.000707307 -0.009458533 0.004968235 11 1 -0.000989816 -0.006477954 0.001606335 12 6 -0.019603078 -0.049127085 0.023136193 13 1 0.000223801 0.000205842 -0.000215651 14 6 0.004980941 0.039654079 -0.000533495 15 1 -0.000675199 -0.013474704 0.004438316 16 1 -0.001495345 -0.009355933 0.002332965 ------------------------------------------------------------------- Cartesian Forces: Max 0.061264266 RMS 0.018001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012055144 RMS 0.002663461 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 --- -0.01962 0.00269 0.00423 0.00528 0.00763 Eigenvalues --- 0.00829 0.00930 0.00947 0.01074 0.01088 Eigenvalues --- 0.01145 0.01204 0.01231 0.01257 0.01280 Eigenvalues --- 0.01482 0.01696 0.01984 0.02020 0.02393 Eigenvalues --- 0.03301 0.03587 0.03738 0.04670 0.05988 Eigenvalues --- 0.06155 0.06644 0.07628 0.18884 0.23511 Eigenvalues --- 0.24148 0.26657 0.26945 0.28767 0.28984 Eigenvalues --- 0.30321 0.32157 0.32781 0.32964 0.34121 Eigenvalues --- 0.39052 0.39114 Eigenvectors required to have negative eigenvalues: R5 R20 R7 R22 R26 1 0.31954 -0.27482 0.19863 -0.17865 -0.17250 R9 D6 D5 R10 R6 1 0.16800 -0.15645 -0.15350 0.15293 0.15108 RFO step: Lambda0=1.313177208D-03 Lambda=-2.73122566D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.01273315 RMS(Int)= 0.00055372 Iteration 2 RMS(Cart)= 0.00027034 RMS(Int)= 0.00048459 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00048459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02783 -0.00035 0.00000 -0.00124 -0.00139 2.02645 R2 2.02396 -0.00142 0.00000 -0.00098 -0.00082 2.02313 R3 2.60178 -0.00357 0.00000 -0.01174 -0.01173 2.59005 R4 4.99391 0.00280 0.00000 0.05217 0.05229 5.04620 R5 4.19494 -0.00240 0.00000 0.00308 0.00322 4.19816 R6 4.60781 -0.00066 0.00000 0.01612 0.01584 4.62365 R7 4.71083 0.00122 0.00000 0.03764 0.03751 4.74835 R8 4.99415 0.00510 0.00000 0.06249 0.06254 5.05669 R9 4.70947 -0.00150 0.00000 0.00826 0.00803 4.71750 R10 4.43803 0.00426 0.00000 0.07633 0.07617 4.51420 R11 2.03258 0.00021 0.00000 -0.00014 -0.00014 2.03244 R12 2.61063 -0.01206 0.00000 -0.00548 -0.00409 2.60654 R13 4.96224 0.00093 0.00000 0.02435 0.02403 4.98627 R14 4.89361 0.00312 0.00000 0.05501 0.05512 4.94872 R15 4.99590 0.00908 0.00000 0.10761 0.10751 5.10341 R16 5.01902 0.00087 0.00000 0.04003 0.04024 5.05926 R17 4.94415 0.00337 0.00000 0.04956 0.05003 4.99417 R18 2.02832 0.00004 0.00000 -0.00123 -0.00063 2.02768 R19 2.02403 -0.00133 0.00000 -0.00093 -0.00064 2.02339 R20 4.35033 -0.00165 0.00000 -0.09998 -0.09970 4.25063 R21 4.77608 -0.00177 0.00000 -0.05019 -0.05045 4.72562 R22 4.85196 0.00202 0.00000 -0.02971 -0.02967 4.82229 R23 5.17544 -0.00319 0.00000 -0.01623 -0.01616 5.15928 R24 4.77847 -0.00022 0.00000 -0.04116 -0.04183 4.73664 R25 5.08617 0.00217 0.00000 0.03561 0.03527 5.12144 R26 4.66970 0.00321 0.00000 -0.00424 -0.00458 4.66512 R27 2.02821 -0.00009 0.00000 -0.00093 -0.00087 2.02734 R28 2.02526 -0.00139 0.00000 0.00021 0.00015 2.02542 R29 2.61290 -0.01182 0.00000 -0.00407 -0.00359 2.60931 R30 2.03252 0.00002 0.00000 -0.00009 -0.00009 2.03243 R31 2.60306 -0.00292 0.00000 -0.01086 -0.01082 2.59224 R32 2.02700 -0.00051 0.00000 -0.00148 -0.00173 2.02527 R33 2.02595 -0.00046 0.00000 0.00020 0.00023 2.02618 A1 2.04401 -0.00122 0.00000 -0.00154 -0.00217 2.04184 A2 2.09476 0.00189 0.00000 0.00782 0.00722 2.10198 A3 2.05131 0.00030 0.00000 0.00124 0.00103 2.05234 A4 1.36177 0.00013 0.00000 0.00515 0.00509 1.36685 A5 2.14283 -0.00027 0.00000 -0.00243 -0.00354 2.13929 A6 2.00082 0.00256 0.00000 0.02961 0.02959 2.03041 A7 1.22190 0.00296 0.00000 0.03664 0.03682 1.25872 A8 1.24448 0.00335 0.00000 0.03630 0.03639 1.28087 A9 2.05240 0.00201 0.00000 0.01636 0.01650 2.06890 A10 0.86690 -0.00061 0.00000 -0.00937 -0.00952 0.85738 A11 0.85842 -0.00119 0.00000 -0.01096 -0.01099 0.84744 A12 0.76014 -0.00055 0.00000 -0.00571 -0.00580 0.75434 A13 2.06399 0.00057 0.00000 0.00534 0.00528 2.06927 A14 2.15781 -0.00205 0.00000 -0.01083 -0.01228 2.14553 A15 1.83753 -0.00467 0.00000 -0.02332 -0.02344 1.81409 A16 2.07103 -0.00448 0.00000 -0.02965 -0.02983 2.04120 A17 2.06016 0.00126 0.00000 0.00279 0.00283 2.06299 A18 1.76129 0.00148 0.00000 0.01867 0.01856 1.77985 A19 1.34814 0.00167 0.00000 0.02133 0.02133 1.36947 A20 2.02257 0.00015 0.00000 0.01133 0.01119 2.03376 A21 1.76904 0.00108 0.00000 0.01876 0.01864 1.78768 A22 1.36173 0.00133 0.00000 0.02206 0.02205 1.38377 A23 1.90375 -0.00406 0.00000 -0.05352 -0.05345 1.85030 A24 2.15038 -0.00398 0.00000 -0.06140 -0.06130 2.08909 A25 0.95796 -0.00368 0.00000 -0.01225 -0.01238 0.94558 A26 1.08926 -0.00329 0.00000 -0.01514 -0.01522 1.07403 A27 0.84356 -0.00274 0.00000 -0.01604 -0.01606 0.82750 A28 1.08621 -0.00323 0.00000 -0.01745 -0.01754 1.06866 A29 1.02471 -0.00298 0.00000 -0.01899 -0.01903 1.00568 A30 0.83879 -0.00145 0.00000 -0.01626 -0.01627 0.82252 A31 2.08466 0.00510 0.00000 0.01578 0.01322 2.09787 A32 2.13841 -0.00107 0.00000 0.00062 -0.00304 2.13537 A33 1.95179 0.00305 0.00000 0.05155 0.05148 2.00327 A34 2.05020 -0.00295 0.00000 0.00216 -0.00030 2.04990 A35 1.99659 0.00066 0.00000 0.03170 0.03118 2.02778 A36 1.34147 -0.00037 0.00000 0.02297 0.02258 1.36404 A37 1.28286 0.00167 0.00000 0.03952 0.03961 1.32247 A38 1.28929 0.00292 0.00000 0.04161 0.04175 1.33105 A39 2.03029 0.00043 0.00000 0.04589 0.04574 2.07603 A40 0.73572 -0.00075 0.00000 0.00569 0.00545 0.74117 A41 0.83458 -0.00114 0.00000 0.00427 0.00404 0.83862 A42 0.83064 -0.00280 0.00000 0.00206 0.00168 0.83232 A43 0.84934 -0.00119 0.00000 0.00375 0.00345 0.85279 A44 0.87135 -0.00341 0.00000 -0.00350 -0.00402 0.86733 A45 2.15296 -0.00055 0.00000 0.03098 0.03077 2.18372 A46 0.75039 -0.00118 0.00000 0.00411 0.00376 0.75415 A47 1.99512 -0.00026 0.00000 0.02578 0.02564 2.02076 A48 1.37560 0.00082 0.00000 0.02831 0.02834 1.40394 A49 1.33080 -0.00067 0.00000 0.01885 0.01891 1.34971 A50 1.37252 0.00250 0.00000 0.03045 0.03075 1.40327 A51 2.06337 0.00157 0.00000 0.03469 0.03450 2.09788 A52 2.04867 -0.00186 0.00000 -0.00206 -0.00330 2.04537 A53 2.11188 0.00312 0.00000 -0.00020 -0.00164 2.11024 A54 2.12036 -0.00157 0.00000 -0.00417 -0.00606 2.11429 A55 0.93692 -0.00352 0.00000 -0.00939 -0.00958 0.92734 A56 1.05278 -0.00269 0.00000 -0.01223 -0.01236 1.04042 A57 1.81985 -0.00294 0.00000 -0.03774 -0.03784 1.78201 A58 1.85466 0.00065 0.00000 0.01056 0.01051 1.86517 A59 0.82828 -0.00154 0.00000 -0.01556 -0.01550 0.81279 A60 1.04549 -0.00285 0.00000 -0.00976 -0.00988 1.03561 A61 0.97126 -0.00220 0.00000 -0.01138 -0.01147 0.95979 A62 2.03807 -0.00260 0.00000 -0.04282 -0.04289 1.99519 A63 1.44577 0.00105 0.00000 0.01557 0.01551 1.46127 A64 0.81939 -0.00201 0.00000 -0.00941 -0.00962 0.80977 A65 2.12088 -0.00033 0.00000 0.00335 0.00328 2.12415 A66 1.83791 0.00116 0.00000 0.01118 0.01125 1.84917 A67 1.83398 -0.00510 0.00000 -0.02407 -0.02433 1.80965 A68 1.44035 0.00106 0.00000 0.01173 0.01183 1.45218 A69 2.04689 -0.00454 0.00000 -0.02816 -0.02840 2.01849 A70 2.05928 0.00110 0.00000 0.00264 0.00262 2.06190 A71 2.16011 -0.00201 0.00000 -0.00917 -0.01037 2.14974 A72 2.06286 0.00073 0.00000 0.00435 0.00430 2.06716 A73 0.77289 -0.00082 0.00000 -0.00728 -0.00746 0.76543 A74 0.84975 -0.00028 0.00000 -0.00557 -0.00575 0.84399 A75 1.98560 0.00088 0.00000 0.00625 0.00609 1.99169 A76 1.36261 0.00139 0.00000 0.01849 0.01850 1.38111 A77 0.88189 -0.00154 0.00000 -0.01400 -0.01409 0.86779 A78 2.06655 0.00232 0.00000 0.01873 0.01875 2.08530 A79 1.29768 0.00075 0.00000 0.01016 0.01018 1.30786 A80 1.36782 0.00203 0.00000 0.01957 0.01958 1.38739 A81 2.14351 0.00103 0.00000 0.01152 0.01134 2.15485 A82 2.11918 0.00144 0.00000 0.00167 0.00106 2.12025 A83 2.11898 -0.00039 0.00000 -0.00040 -0.00096 2.11801 A84 2.04458 -0.00123 0.00000 -0.00295 -0.00337 2.04121 D1 -3.10904 -0.00225 0.00000 -0.03020 -0.03019 -3.13922 D2 -0.02175 -0.00700 0.00000 -0.08984 -0.08943 -0.11118 D3 -1.15955 -0.00333 0.00000 -0.02029 -0.02064 -1.18019 D4 -1.53015 -0.00226 0.00000 -0.01641 -0.01692 -1.54707 D5 -0.02967 0.00549 0.00000 0.04532 0.04544 0.01577 D6 3.05761 0.00074 0.00000 -0.01432 -0.01380 3.04381 D7 1.91982 0.00441 0.00000 0.05523 0.05499 1.97480 D8 1.54922 0.00548 0.00000 0.05911 0.05871 1.60792 D9 -1.50665 0.00013 0.00000 -0.00967 -0.00963 -1.51628 D10 1.58064 -0.00462 0.00000 -0.06931 -0.06888 1.51176 D11 0.44284 -0.00095 0.00000 0.00024 -0.00009 0.44275 D12 0.07224 0.00012 0.00000 0.00412 0.00363 0.07587 D13 -2.58005 0.00033 0.00000 0.00228 0.00226 -2.57779 D14 -3.03528 -0.00043 0.00000 -0.00128 -0.00137 -3.03666 D15 -2.09017 0.00007 0.00000 -0.01420 -0.01425 -2.10442 D16 2.00519 0.00004 0.00000 -0.00245 -0.00252 2.00267 D17 -2.09094 0.00047 0.00000 0.00496 0.00500 -2.08594 D18 -2.54617 -0.00029 0.00000 0.00140 0.00137 -2.54480 D19 -1.60105 0.00021 0.00000 -0.01153 -0.01151 -1.61257 D20 2.49431 0.00018 0.00000 0.00023 0.00022 2.49452 D21 -3.11142 0.00039 0.00000 0.00324 0.00326 -3.10816 D22 2.71654 -0.00037 0.00000 -0.00032 -0.00038 2.71616 D23 -2.62153 0.00013 0.00000 -0.01324 -0.01326 -2.63479 D24 1.47383 0.00010 0.00000 -0.00149 -0.00153 1.47230 D25 0.97881 -0.00026 0.00000 -0.00660 -0.00642 0.97240 D26 -0.03579 0.00795 0.00000 0.11343 0.11357 0.07778 D27 -3.02257 -0.00022 0.00000 -0.03062 -0.03108 -3.05364 D28 -1.55145 0.00485 0.00000 0.05188 0.05138 -1.50007 D29 3.05160 0.00319 0.00000 0.05399 0.05460 3.10621 D30 0.06483 -0.00498 0.00000 -0.09006 -0.09005 -0.02522 D31 1.53595 0.00010 0.00000 -0.00756 -0.00759 1.52836 D32 1.04705 0.00404 0.00000 0.06793 0.06818 1.11523 D33 -1.93972 -0.00413 0.00000 -0.07613 -0.07647 -2.01620 D34 -0.46861 0.00094 0.00000 0.00637 0.00599 -0.46262 D35 1.41319 0.00285 0.00000 0.05827 0.05925 1.47245 D36 -1.57358 -0.00532 0.00000 -0.08578 -0.08540 -1.65898 D37 -0.10246 -0.00024 0.00000 -0.00328 -0.00294 -0.10540 D38 1.58593 0.00084 0.00000 0.00012 0.00058 1.58651 D39 2.59464 0.00144 0.00000 0.00602 0.00634 2.60098 D40 2.06308 0.00167 0.00000 0.00952 0.00998 2.07306 D41 -2.54106 0.00023 0.00000 0.00497 0.00501 -2.53605 D42 -1.53236 0.00083 0.00000 0.01087 0.01077 -1.52159 D43 -2.06391 0.00106 0.00000 0.01437 0.01441 -2.04950 D44 2.06150 0.00035 0.00000 -0.00383 -0.00360 2.05789 D45 3.07020 0.00095 0.00000 0.00207 0.00216 3.07236 D46 2.53864 0.00118 0.00000 0.00557 0.00580 2.54445 D47 2.51746 0.00086 0.00000 -0.00376 -0.00354 2.51392 D48 -2.75702 0.00146 0.00000 0.00213 0.00223 -2.75479 D49 2.99461 0.00169 0.00000 0.00564 0.00587 3.00048 D50 2.45058 0.00014 0.00000 0.00252 0.00243 2.45301 D51 -2.45371 -0.00058 0.00000 0.00386 0.00385 -2.44986 D52 -3.12713 0.00028 0.00000 0.00181 0.00181 -3.12532 D53 -3.12576 -0.00131 0.00000 -0.00049 -0.00057 -3.12633 D54 -1.74687 -0.00204 0.00000 0.00085 0.00085 -1.74602 D55 -2.42029 -0.00117 0.00000 -0.00120 -0.00119 -2.42148 D56 1.72204 0.00003 0.00000 0.00377 0.00364 1.72568 D57 3.10094 -0.00070 0.00000 0.00511 0.00506 3.10600 D58 2.42752 0.00017 0.00000 0.00306 0.00302 2.43053 D59 2.55156 -0.00033 0.00000 -0.00587 -0.00582 2.54573 D60 1.51700 -0.00012 0.00000 -0.00556 -0.00539 1.51161 D61 2.08732 -0.00088 0.00000 -0.01467 -0.01465 2.07267 D62 -1.54604 -0.00024 0.00000 -0.01825 -0.01815 -1.56419 D63 -2.58060 -0.00003 0.00000 -0.01794 -0.01771 -2.59832 D64 -2.01028 -0.00079 0.00000 -0.02704 -0.02697 -2.03725 D65 -2.06585 0.00026 0.00000 0.00254 0.00241 -2.06344 D66 -3.10041 0.00046 0.00000 0.00285 0.00285 -3.09756 D67 -2.53009 -0.00029 0.00000 -0.00625 -0.00641 -2.53650 D68 -2.52942 -0.00036 0.00000 0.00048 0.00029 -2.52914 D69 2.71920 -0.00015 0.00000 0.00079 0.00072 2.71992 D70 -2.99366 -0.00091 0.00000 -0.00831 -0.00854 -3.00220 D71 -1.01371 0.00075 0.00000 0.01301 0.01265 -1.00106 D72 -1.96030 -0.00103 0.00000 -0.02615 -0.02588 -1.98618 D73 2.55742 0.00099 0.00000 -0.00102 -0.00061 2.55681 D74 3.03046 0.00129 0.00000 -0.00414 -0.00369 3.02678 D75 -1.99508 0.00044 0.00000 0.00288 0.00309 -1.99199 D76 2.09733 0.00168 0.00000 0.00466 0.00512 2.10246 D77 2.05407 0.00022 0.00000 -0.00325 -0.00297 2.05111 D78 2.52712 0.00051 0.00000 -0.00637 -0.00604 2.52107 D79 -2.49843 -0.00033 0.00000 0.00065 0.00074 -2.49769 D80 1.59399 0.00091 0.00000 0.00243 0.00277 1.59675 D81 3.06948 0.00111 0.00000 0.00174 0.00198 3.07146 D82 -2.74067 0.00140 0.00000 -0.00138 -0.00109 -2.74176 D83 -1.48302 0.00056 0.00000 0.00564 0.00569 -1.47734 D84 2.60939 0.00180 0.00000 0.00742 0.00772 2.61711 D85 2.02196 -0.00122 0.00000 0.00937 0.00925 2.03121 D86 -0.46399 0.00115 0.00000 0.00877 0.00874 -0.45525 D87 -0.09345 0.00002 0.00000 0.00007 0.00045 -0.09300 D88 1.58753 0.00044 0.00000 -0.00400 -0.00390 1.58363 D89 -1.50663 0.00505 0.00000 0.05085 0.05079 -1.45584 D90 1.11459 0.00292 0.00000 0.05389 0.05369 1.16828 D91 1.48513 0.00179 0.00000 0.04519 0.04540 1.53053 D92 -3.11708 0.00221 0.00000 0.04112 0.04105 -3.07603 D93 0.07194 0.00682 0.00000 0.09597 0.09574 0.16769 D94 -2.10140 -0.00224 0.00000 -0.05117 -0.05121 -2.15262 D95 -1.73086 -0.00336 0.00000 -0.05987 -0.05950 -1.79036 D96 -0.04988 -0.00294 0.00000 -0.06394 -0.06385 -0.11373 D97 3.13914 0.00167 0.00000 -0.00909 -0.00916 3.12998 D98 0.42801 -0.00110 0.00000 -0.00308 -0.00316 0.42485 D99 -1.11381 -0.00420 0.00000 -0.02815 -0.02819 -1.14199 D100 2.06055 0.00282 0.00000 0.03437 0.03436 2.09491 D101 0.06669 -0.00016 0.00000 -0.00136 -0.00152 0.06517 D102 -1.47513 -0.00326 0.00000 -0.02644 -0.02654 -1.50167 D103 1.69922 0.00376 0.00000 0.03608 0.03601 1.73523 D104 1.47937 -0.00384 0.00000 -0.05702 -0.05684 1.42254 D105 -0.06245 -0.00694 0.00000 -0.08209 -0.08186 -0.14431 D106 3.11191 0.00009 0.00000 -0.01957 -0.01931 3.09259 D107 -1.61469 0.00077 0.00000 -0.00201 -0.00195 -1.61664 D108 3.12667 -0.00233 0.00000 -0.02708 -0.02697 3.09970 D109 0.01784 0.00470 0.00000 0.03543 0.03558 0.05341 Item Value Threshold Converged? Maximum Force 0.012055 0.000450 NO RMS Force 0.002663 0.000300 NO Maximum Displacement 0.070326 0.001800 NO RMS Displacement 0.012780 0.001200 NO Predicted change in Energy=-1.280593D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524554 1.456733 -0.090970 2 1 0 0.262071 1.609662 0.621610 3 1 0 -0.245219 1.060209 -1.045389 4 6 0 -1.819280 1.776945 0.224750 5 1 0 -2.584745 1.609101 -0.511887 6 6 0 -2.205493 2.181665 1.485533 7 1 0 -1.471182 2.326974 2.254304 8 1 0 -3.230446 2.353710 1.743099 9 6 0 -2.467472 0.032463 2.095300 10 1 0 -3.255418 -0.085337 1.376824 11 1 0 -2.752284 0.281087 3.098211 12 6 0 -1.169517 -0.325949 1.789654 13 1 0 -0.426022 -0.246795 2.562756 14 6 0 -0.762602 -0.664658 0.524187 15 1 0 -1.465966 -0.794209 -0.273991 16 1 0 0.262506 -0.895463 0.310848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072351 0.000000 3 H 1.070596 1.827055 0.000000 4 C 1.370595 2.125442 2.145841 0.000000 5 H 2.108263 3.064176 2.461562 1.075520 0.000000 6 C 2.415873 2.676270 3.392036 1.379323 2.112191 7 H 2.674647 2.486844 3.741077 2.131383 3.067112 8 H 3.389724 3.742863 4.284903 2.151611 2.460963 9 C 3.253191 3.479902 3.982285 2.638621 3.049092 10 H 3.462661 3.976946 4.029974 2.618751 2.624529 11 H 4.063965 4.121287 4.905286 3.371181 3.850260 12 C 2.670333 2.675884 3.288347 2.700606 3.323308 13 H 3.154993 2.772716 3.841831 3.391602 4.190211 14 C 2.221573 2.496393 2.388811 2.677248 3.092512 15 H 2.446732 3.093026 2.350350 2.642803 2.661608 16 H 2.512717 2.524326 2.433478 3.388659 3.880279 6 7 8 9 10 6 C 0.000000 7 H 1.073003 0.000000 8 H 1.070733 1.832227 0.000000 9 C 2.249337 2.506522 2.468676 0.000000 10 H 2.500692 3.126134 2.466523 1.072820 0.000000 11 H 2.551844 2.557158 2.522050 1.071804 1.830460 12 C 2.730176 2.710147 3.380853 1.380785 2.139931 13 H 3.197553 2.794958 3.911427 2.112822 3.072130 14 C 3.332818 3.527783 4.084917 2.420941 2.697542 15 H 3.535343 4.016726 4.134180 2.701841 2.535710 16 H 4.115777 4.143283 4.980882 3.390884 3.764093 11 12 13 14 15 11 H 0.000000 12 C 2.141488 0.000000 13 H 2.444764 1.075517 0.000000 14 C 3.388049 1.371754 2.107999 0.000000 15 H 3.765983 2.136769 3.070551 1.071725 0.000000 16 H 4.271139 2.135861 2.442526 1.072208 1.827541 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 -0.555251 -1.510381 -0.256949 2 1 0 -0.345190 -1.467242 -1.307639 3 1 0 -0.250318 -2.394828 0.263574 4 6 0 -1.200108 -0.473323 0.365305 5 1 0 -1.393559 -0.547301 1.420694 6 6 0 -1.496358 0.714611 -0.269974 7 1 0 -1.286110 0.834715 -1.315300 8 1 0 -1.929161 1.547448 0.245325 9 6 0 0.539128 1.508423 0.264977 10 1 0 0.294740 1.458988 1.308420 11 1 0 0.379139 2.444626 -0.231702 12 6 0 1.222446 0.479910 -0.352927 13 1 0 1.498300 0.602415 -1.385223 14 6 0 1.462280 -0.729538 0.248260 15 1 0 1.241971 -0.893033 1.284274 16 1 0 1.957367 -1.523999 -0.274570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5085911 3.9224906 2.4520326 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7488570341 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) = -231.589667873 A.U. after 14 cycles Convg = 0.8482D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007479226 -0.032398531 0.009061479 2 1 0.002062284 0.009297579 -0.005027748 3 1 0.001404755 0.013488851 -0.005881444 4 6 0.000246342 0.047922331 -0.013340175 5 1 0.000066574 0.000825926 -0.000392576 6 6 -0.001494545 -0.043177010 0.000156943 7 1 -0.000938419 0.011571298 -0.002727234 8 1 0.000486185 0.011368760 -0.003521203 9 6 0.015907363 0.022313027 -0.004814207 10 1 -0.000743211 -0.008189601 0.004338527 11 1 -0.001467168 -0.005483832 0.001380787 12 6 -0.012219944 -0.039632696 0.016570903 13 1 0.000148294 -0.000113549 -0.000122363 14 6 0.006011530 0.031238926 -0.000807162 15 1 -0.000751568 -0.011237816 0.003479204 16 1 -0.001239245 -0.007793664 0.001646272 ------------------------------------------------------------------- Cartesian Forces: Max 0.047922331 RMS 0.014616074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006926547 RMS 0.001928918 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 --- -0.02019 0.00268 0.00446 0.00532 0.00760 Eigenvalues --- 0.00828 0.00927 0.00932 0.01084 0.01093 Eigenvalues --- 0.01135 0.01203 0.01230 0.01266 0.01282 Eigenvalues --- 0.01479 0.01691 0.01980 0.02015 0.02400 Eigenvalues --- 0.03290 0.03579 0.03722 0.04655 0.05963 Eigenvalues --- 0.06109 0.06627 0.07576 0.18833 0.23499 Eigenvalues --- 0.24104 0.26644 0.26921 0.28674 0.28945 Eigenvalues --- 0.30274 0.32127 0.32727 0.32906 0.34097 Eigenvalues --- 0.39051 0.39112 Eigenvectors required to have negative eigenvalues: R5 R20 R7 R22 R26 1 0.31641 -0.28126 0.19977 -0.18073 -0.17336 R9 R10 D6 R24 R6 1 0.16657 0.15789 -0.15401 -0.15075 0.15044 RFO step: Lambda0=9.931712471D-05 Lambda=-2.16732480D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.01310690 RMS(Int)= 0.00062815 Iteration 2 RMS(Cart)= 0.00032329 RMS(Int)= 0.00053961 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00053961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02645 -0.00009 0.00000 -0.00043 -0.00039 2.02606 R2 2.02313 -0.00070 0.00000 0.00042 0.00089 2.02402 R3 2.59005 -0.00141 0.00000 0.00103 0.00131 2.59136 R4 5.04620 0.00244 0.00000 0.03608 0.03613 5.08233 R5 4.19816 -0.00210 0.00000 -0.04460 -0.04458 4.15358 R6 4.62365 -0.00041 0.00000 -0.00536 -0.00565 4.61800 R7 4.74835 0.00092 0.00000 0.01243 0.01214 4.76049 R8 5.05669 0.00406 0.00000 0.06155 0.06157 5.11826 R9 4.71750 -0.00110 0.00000 -0.01762 -0.01794 4.69956 R10 4.51420 0.00356 0.00000 0.06437 0.06402 4.57822 R11 2.03244 0.00009 0.00000 -0.00013 -0.00013 2.03230 R12 2.60654 -0.00578 0.00000 -0.00259 -0.00144 2.60510 R13 4.98627 0.00140 0.00000 0.03067 0.03035 5.01662 R14 4.94872 0.00303 0.00000 0.06139 0.06168 5.01040 R15 5.10341 0.00693 0.00000 0.10501 0.10495 5.20835 R16 5.05926 0.00115 0.00000 0.02291 0.02284 5.08210 R17 4.99417 0.00298 0.00000 0.05146 0.05197 5.04614 R18 2.02768 -0.00003 0.00000 -0.00089 -0.00043 2.02725 R19 2.02339 -0.00045 0.00000 0.00075 0.00109 2.02448 R20 4.25063 -0.00247 0.00000 -0.08797 -0.08786 4.16277 R21 4.72562 -0.00171 0.00000 -0.04294 -0.04325 4.68237 R22 4.82229 0.00082 0.00000 -0.02087 -0.02095 4.80134 R23 5.15928 -0.00153 0.00000 -0.01165 -0.01162 5.14766 R24 4.73664 -0.00080 0.00000 -0.03377 -0.03425 4.70239 R25 5.12144 0.00200 0.00000 0.03685 0.03683 5.15827 R26 4.66512 0.00195 0.00000 0.00959 0.00928 4.67441 R27 2.02734 -0.00002 0.00000 -0.00036 -0.00036 2.02697 R28 2.02542 -0.00044 0.00000 0.00147 0.00148 2.02689 R29 2.60931 -0.00546 0.00000 -0.00176 -0.00142 2.60789 R30 2.03243 0.00001 0.00000 -0.00010 -0.00010 2.03233 R31 2.59224 -0.00112 0.00000 0.00150 0.00194 2.59418 R32 2.02527 -0.00013 0.00000 -0.00008 -0.00006 2.02521 R33 2.02618 -0.00021 0.00000 0.00077 0.00094 2.02712 A1 2.04184 -0.00068 0.00000 0.00075 -0.00087 2.04098 A2 2.10198 0.00086 0.00000 0.00281 0.00142 2.10340 A3 2.05234 0.00043 0.00000 0.01337 0.01317 2.06551 A4 1.36685 0.00035 0.00000 0.01297 0.01301 1.37986 A5 2.13929 -0.00025 0.00000 -0.00482 -0.00728 2.13201 A6 2.03041 0.00242 0.00000 0.05050 0.05059 2.08099 A7 1.25872 0.00263 0.00000 0.05086 0.05129 1.31001 A8 1.28087 0.00279 0.00000 0.05152 0.05186 1.33272 A9 2.06890 0.00158 0.00000 0.02667 0.02666 2.09556 A10 0.85738 -0.00038 0.00000 -0.00427 -0.00455 0.85284 A11 0.84744 -0.00066 0.00000 -0.00492 -0.00514 0.84230 A12 0.75434 -0.00029 0.00000 -0.00109 -0.00128 0.75306 A13 2.06927 0.00028 0.00000 0.00209 0.00207 2.07135 A14 2.14553 -0.00130 0.00000 -0.01039 -0.01215 2.13338 A15 1.81409 -0.00290 0.00000 -0.03025 -0.03023 1.78386 A16 2.04120 -0.00301 0.00000 -0.03836 -0.03843 2.00277 A17 2.06299 0.00067 0.00000 0.00237 0.00252 2.06551 A18 1.77985 0.00117 0.00000 0.02218 0.02200 1.80185 A19 1.36947 0.00135 0.00000 0.02550 0.02546 1.39492 A20 2.03376 0.00037 0.00000 0.01496 0.01476 2.04852 A21 1.78768 0.00098 0.00000 0.02172 0.02157 1.80925 A22 1.38377 0.00114 0.00000 0.02372 0.02374 1.40751 A23 1.85030 -0.00306 0.00000 -0.04738 -0.04736 1.80293 A24 2.08909 -0.00322 0.00000 -0.05691 -0.05693 2.03216 A25 0.94558 -0.00190 0.00000 -0.00825 -0.00843 0.93715 A26 1.07403 -0.00183 0.00000 -0.01336 -0.01351 1.06052 A27 0.82750 -0.00165 0.00000 -0.01625 -0.01628 0.81122 A28 1.06866 -0.00179 0.00000 -0.01358 -0.01371 1.05495 A29 1.00568 -0.00176 0.00000 -0.01743 -0.01752 0.98816 A30 0.82252 -0.00100 0.00000 -0.01429 -0.01440 0.80813 A31 2.09787 0.00251 0.00000 0.00663 0.00401 2.10188 A32 2.13537 -0.00079 0.00000 -0.00466 -0.00825 2.12712 A33 2.00327 0.00271 0.00000 0.04962 0.04965 2.05292 A34 2.04990 -0.00166 0.00000 -0.00076 -0.00320 2.04670 A35 2.02778 0.00087 0.00000 0.02939 0.02908 2.05686 A36 1.36404 0.00024 0.00000 0.02308 0.02291 1.38696 A37 1.32247 0.00174 0.00000 0.04203 0.04230 1.36477 A38 1.33105 0.00231 0.00000 0.04346 0.04372 1.37477 A39 2.07603 0.00124 0.00000 0.04755 0.04757 2.12360 A40 0.74117 -0.00028 0.00000 0.00395 0.00372 0.74490 A41 0.83862 -0.00048 0.00000 0.00286 0.00261 0.84123 A42 0.83232 -0.00129 0.00000 0.00147 0.00114 0.83347 A43 0.85279 -0.00062 0.00000 0.00055 0.00017 0.85296 A44 0.86733 -0.00180 0.00000 -0.00574 -0.00627 0.86106 A45 2.18372 0.00031 0.00000 0.02845 0.02823 2.21195 A46 0.75415 -0.00058 0.00000 0.00200 0.00159 0.75574 A47 2.02076 0.00026 0.00000 0.02300 0.02289 2.04365 A48 1.40394 0.00105 0.00000 0.02904 0.02914 1.43309 A49 1.34971 0.00003 0.00000 0.01826 0.01844 1.36815 A50 1.40327 0.00184 0.00000 0.02991 0.03023 1.43350 A51 2.09788 0.00145 0.00000 0.03020 0.02998 2.12785 A52 2.04537 -0.00107 0.00000 -0.00563 -0.00675 2.03862 A53 2.11024 0.00132 0.00000 -0.00409 -0.00541 2.10483 A54 2.11429 -0.00092 0.00000 -0.00487 -0.00645 2.10784 A55 0.92734 -0.00181 0.00000 -0.00532 -0.00557 0.92177 A56 1.04042 -0.00148 0.00000 -0.00920 -0.00943 1.03099 A57 1.78201 -0.00213 0.00000 -0.03096 -0.03112 1.75089 A58 1.86517 0.00055 0.00000 0.01133 0.01129 1.87646 A59 0.81279 -0.00102 0.00000 -0.01340 -0.01347 0.79931 A60 1.03561 -0.00153 0.00000 -0.00711 -0.00736 1.02825 A61 0.95979 -0.00123 0.00000 -0.00972 -0.00996 0.94983 A62 1.99519 -0.00211 0.00000 -0.03700 -0.03722 1.95796 A63 1.46127 0.00083 0.00000 0.01539 0.01536 1.47664 A64 0.80977 -0.00125 0.00000 -0.01089 -0.01115 0.79862 A65 2.12415 -0.00007 0.00000 0.00475 0.00461 2.12876 A66 1.84917 0.00086 0.00000 0.01373 0.01376 1.86292 A67 1.80965 -0.00324 0.00000 -0.03209 -0.03229 1.77736 A68 1.45218 0.00087 0.00000 0.01477 0.01486 1.46704 A69 2.01849 -0.00311 0.00000 -0.03826 -0.03850 1.97999 A70 2.06190 0.00060 0.00000 0.00292 0.00293 2.06483 A71 2.14974 -0.00127 0.00000 -0.01000 -0.01147 2.13827 A72 2.06716 0.00035 0.00000 0.00193 0.00188 2.06904 A73 0.76543 -0.00048 0.00000 -0.00292 -0.00334 0.76209 A74 0.84399 -0.00012 0.00000 -0.00029 -0.00059 0.84340 A75 1.99169 0.00086 0.00000 0.02035 0.02028 2.01197 A76 1.38111 0.00130 0.00000 0.02675 0.02686 1.40797 A77 0.86779 -0.00089 0.00000 -0.00833 -0.00872 0.85907 A78 2.08530 0.00182 0.00000 0.02929 0.02901 2.11431 A79 1.30786 0.00083 0.00000 0.01982 0.02010 1.32796 A80 1.38739 0.00161 0.00000 0.02876 0.02897 1.41637 A81 2.15485 0.00112 0.00000 0.02600 0.02583 2.18068 A82 2.12025 0.00051 0.00000 -0.00330 -0.00470 2.11555 A83 2.11801 -0.00025 0.00000 -0.00231 -0.00377 2.11424 A84 2.04121 -0.00070 0.00000 -0.00205 -0.00315 2.03806 D1 -3.13922 -0.00206 0.00000 -0.04477 -0.04473 3.09923 D2 -0.11118 -0.00580 0.00000 -0.10684 -0.10637 -0.21756 D3 -1.18019 -0.00247 0.00000 -0.03711 -0.03732 -1.21751 D4 -1.54707 -0.00190 0.00000 -0.03306 -0.03351 -1.58058 D5 0.01577 0.00432 0.00000 0.07081 0.07073 0.08650 D6 3.04381 0.00057 0.00000 0.00874 0.00909 3.05290 D7 1.97480 0.00390 0.00000 0.07847 0.07815 2.05295 D8 1.60792 0.00448 0.00000 0.08252 0.08196 1.68988 D9 -1.51628 -0.00014 0.00000 -0.00992 -0.01008 -1.52636 D10 1.51176 -0.00389 0.00000 -0.07199 -0.07172 1.44004 D11 0.44275 -0.00056 0.00000 -0.00226 -0.00267 0.44009 D12 0.07587 0.00002 0.00000 0.00179 0.00114 0.07701 D13 -2.57779 0.00022 0.00000 0.00554 0.00545 -2.57234 D14 -3.03666 -0.00016 0.00000 0.00317 0.00303 -3.03363 D15 -2.10442 -0.00027 0.00000 -0.00996 -0.01020 -2.11462 D16 2.00267 -0.00011 0.00000 -0.00264 -0.00274 1.99993 D17 -2.08594 0.00037 0.00000 0.00622 0.00616 -2.07978 D18 -2.54480 -0.00001 0.00000 0.00385 0.00374 -2.54107 D19 -1.61257 -0.00012 0.00000 -0.00928 -0.00949 -1.62205 D20 2.49452 0.00004 0.00000 -0.00196 -0.00203 2.49249 D21 -3.10816 0.00028 0.00000 0.00326 0.00320 -3.10496 D22 2.71616 -0.00011 0.00000 0.00089 0.00078 2.71694 D23 -2.63479 -0.00022 0.00000 -0.01224 -0.01244 -2.64723 D24 1.47230 -0.00005 0.00000 -0.00492 -0.00499 1.46731 D25 0.97240 -0.00045 0.00000 -0.01485 -0.01476 0.95764 D26 0.07778 0.00670 0.00000 0.12179 0.12155 0.19933 D27 -3.05364 -0.00062 0.00000 -0.02312 -0.02336 -3.07701 D28 -1.50007 0.00364 0.00000 0.06087 0.06045 -1.43962 D29 3.10621 0.00294 0.00000 0.05991 0.06008 -3.11690 D30 -0.02522 -0.00438 0.00000 -0.08500 -0.08483 -0.11005 D31 1.52836 -0.00011 0.00000 -0.00101 -0.00102 1.52734 D32 1.11523 0.00352 0.00000 0.06507 0.06514 1.18037 D33 -2.01620 -0.00380 0.00000 -0.07983 -0.07977 -2.09597 D34 -0.46262 0.00046 0.00000 0.00415 0.00404 -0.45858 D35 1.47245 0.00292 0.00000 0.06059 0.06109 1.53353 D36 -1.65898 -0.00441 0.00000 -0.08432 -0.08382 -1.74280 D37 -0.10540 -0.00014 0.00000 -0.00033 -0.00001 -0.10541 D38 1.58651 0.00066 0.00000 0.00723 0.00770 1.59421 D39 2.60098 0.00104 0.00000 0.01267 0.01298 2.61396 D40 2.07306 0.00130 0.00000 0.01741 0.01788 2.09094 D41 -2.53605 0.00026 0.00000 0.00658 0.00661 -2.52944 D42 -1.52159 0.00063 0.00000 0.01202 0.01190 -1.50969 D43 -2.04950 0.00090 0.00000 0.01676 0.01679 -2.03271 D44 2.05789 0.00011 0.00000 -0.00374 -0.00356 2.05433 D45 3.07236 0.00048 0.00000 0.00170 0.00173 3.07409 D46 2.54445 0.00075 0.00000 0.00645 0.00662 2.55107 D47 2.51392 0.00040 0.00000 -0.00221 -0.00202 2.51190 D48 -2.75479 0.00077 0.00000 0.00324 0.00327 -2.75153 D49 3.00048 0.00104 0.00000 0.00798 0.00816 3.00864 D50 2.45301 0.00000 0.00000 -0.00126 -0.00128 2.45173 D51 -2.44986 -0.00018 0.00000 0.00238 0.00238 -2.44748 D52 -3.12532 0.00012 0.00000 -0.00110 -0.00109 -3.12641 D53 -3.12633 -0.00072 0.00000 -0.00281 -0.00282 -3.12916 D54 -1.74602 -0.00090 0.00000 0.00082 0.00083 -1.74518 D55 -2.42148 -0.00060 0.00000 -0.00266 -0.00263 -2.42411 D56 1.72568 -0.00007 0.00000 0.00019 0.00014 1.72582 D57 3.10600 -0.00025 0.00000 0.00383 0.00379 3.10979 D58 2.43053 0.00005 0.00000 0.00035 0.00033 2.43086 D59 2.54573 -0.00037 0.00000 -0.00937 -0.00938 2.53635 D60 1.51161 -0.00022 0.00000 -0.00979 -0.00951 1.50210 D61 2.07267 -0.00082 0.00000 -0.01661 -0.01670 2.05597 D62 -1.56419 -0.00054 0.00000 -0.01783 -0.01802 -1.58221 D63 -2.59832 -0.00039 0.00000 -0.01825 -0.01815 -2.61647 D64 -2.03725 -0.00099 0.00000 -0.02507 -0.02535 -2.06260 D65 -2.06344 0.00010 0.00000 0.00170 0.00150 -2.06194 D66 -3.09756 0.00026 0.00000 0.00128 0.00136 -3.09620 D67 -2.53650 -0.00034 0.00000 -0.00554 -0.00583 -2.54233 D68 -2.52914 -0.00018 0.00000 0.00125 0.00103 -2.52811 D69 2.71992 -0.00003 0.00000 0.00084 0.00090 2.72082 D70 -3.00220 -0.00063 0.00000 -0.00599 -0.00629 -3.00849 D71 -1.00106 0.00081 0.00000 0.02220 0.02166 -0.97940 D72 -1.98618 -0.00108 0.00000 -0.02356 -0.02327 -2.00946 D73 2.55681 0.00059 0.00000 -0.00043 -0.00008 2.55673 D74 3.02678 0.00067 0.00000 -0.00298 -0.00253 3.02425 D75 -1.99199 0.00036 0.00000 0.00319 0.00339 -1.98859 D76 2.10246 0.00122 0.00000 0.01087 0.01131 2.11377 D77 2.05111 0.00010 0.00000 -0.00183 -0.00158 2.04953 D78 2.52107 0.00019 0.00000 -0.00437 -0.00403 2.51705 D79 -2.49769 -0.00012 0.00000 0.00179 0.00189 -2.49580 D80 1.59675 0.00074 0.00000 0.00947 0.00981 1.60657 D81 3.07146 0.00059 0.00000 0.00166 0.00186 3.07332 D82 -2.74176 0.00068 0.00000 -0.00089 -0.00059 -2.74235 D83 -1.47734 0.00036 0.00000 0.00527 0.00534 -1.47200 D84 2.61711 0.00122 0.00000 0.01296 0.01325 2.63036 D85 2.03121 -0.00044 0.00000 0.00899 0.00884 2.04005 D86 -0.45525 0.00071 0.00000 0.00758 0.00774 -0.44751 D87 -0.09300 0.00008 0.00000 0.00229 0.00272 -0.09027 D88 1.58363 0.00018 0.00000 0.00125 0.00137 1.58500 D89 -1.45584 0.00385 0.00000 0.06088 0.06079 -1.39505 D90 1.16828 0.00247 0.00000 0.04816 0.04800 1.21627 D91 1.53053 0.00185 0.00000 0.04287 0.04298 1.57351 D92 -3.07603 0.00195 0.00000 0.04183 0.04162 -3.03440 D93 0.16769 0.00561 0.00000 0.10146 0.10105 0.26873 D94 -2.15262 -0.00215 0.00000 -0.05001 -0.04992 -2.20254 D95 -1.79036 -0.00277 0.00000 -0.05530 -0.05494 -1.84530 D96 -0.11373 -0.00267 0.00000 -0.05633 -0.05630 -0.17003 D97 3.12998 0.00099 0.00000 0.00330 0.00313 3.13311 D98 0.42485 -0.00065 0.00000 -0.00468 -0.00473 0.42012 D99 -1.14199 -0.00312 0.00000 -0.04648 -0.04630 -1.18829 D100 2.09491 0.00256 0.00000 0.05169 0.05170 2.14661 D101 0.06517 -0.00013 0.00000 -0.00283 -0.00304 0.06213 D102 -1.50167 -0.00260 0.00000 -0.04463 -0.04461 -1.54628 D103 1.73523 0.00308 0.00000 0.05354 0.05338 1.78861 D104 1.42254 -0.00322 0.00000 -0.05934 -0.05915 1.36338 D105 -0.14431 -0.00569 0.00000 -0.10114 -0.10072 -0.24503 D106 3.09259 -0.00001 0.00000 -0.00298 -0.00273 3.08986 D107 -1.61664 0.00044 0.00000 0.00041 0.00035 -1.61629 D108 3.09970 -0.00203 0.00000 -0.04139 -0.04122 3.05848 D109 0.05341 0.00365 0.00000 0.05677 0.05678 0.11019 Item Value Threshold Converged? Maximum Force 0.006927 0.000450 NO RMS Force 0.001929 0.000300 NO Maximum Displacement 0.075458 0.001800 NO RMS Displacement 0.013162 0.001200 NO Predicted change in Energy=-1.167442D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531431 1.444699 -0.092924 2 1 0 0.259163 1.617310 0.610398 3 1 0 -0.248216 1.097588 -1.065797 4 6 0 -1.821325 1.799277 0.208542 5 1 0 -2.584811 1.649031 -0.533824 6 6 0 -2.208875 2.148078 1.484698 7 1 0 -1.474287 2.328210 2.245477 8 1 0 -3.229304 2.367740 1.725891 9 6 0 -2.457980 0.047225 2.098601 10 1 0 -3.247735 -0.099337 1.387731 11 1 0 -2.749601 0.268703 3.106740 12 6 0 -1.168398 -0.348631 1.807445 13 1 0 -0.425770 -0.276942 2.582036 14 6 0 -0.759241 -0.650157 0.532221 15 1 0 -1.468184 -0.806465 -0.256127 16 1 0 0.260373 -0.910193 0.323731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072145 0.000000 3 H 1.071064 1.826794 0.000000 4 C 1.371289 2.126742 2.142656 0.000000 5 H 2.110098 3.065687 2.459016 1.075449 0.000000 6 C 2.407790 2.671577 3.384189 1.378562 2.113010 7 H 2.671646 2.486707 3.739280 2.132912 3.069049 8 H 3.382102 3.738566 4.277113 2.146604 2.457281 9 C 3.235322 3.473152 3.999966 2.654682 3.084077 10 H 3.457556 3.981138 4.055803 2.651390 2.681163 11 H 4.067075 4.135593 4.934981 3.406450 3.896944 12 C 2.689454 2.708464 3.345715 2.756141 3.387982 13 H 3.182864 2.818631 3.902248 3.448439 4.251989 14 C 2.197982 2.486899 2.422689 2.689333 3.123367 15 H 2.443743 3.099884 2.401937 2.670302 2.711721 16 H 2.519141 2.543709 2.494120 3.418766 3.921747 6 7 8 9 10 6 C 0.000000 7 H 1.072777 0.000000 8 H 1.071309 1.830743 0.000000 9 C 2.202842 2.488397 2.473589 0.000000 10 H 2.477803 3.126313 2.490213 1.072628 0.000000 11 H 2.540758 2.570947 2.557892 1.072585 1.827179 12 C 2.724025 2.729637 3.410668 1.380034 2.135872 13 H 3.203799 2.828335 3.948054 2.113923 3.069429 14 C 3.292228 3.509588 4.078451 2.413628 2.688475 15 H 3.508336 4.010517 4.135882 2.693182 2.523708 16 H 4.098542 4.146011 4.988862 3.384709 3.754518 11 12 13 14 15 11 H 0.000000 12 C 2.137632 0.000000 13 H 2.444020 1.075465 0.000000 14 C 3.381417 1.372780 2.110031 0.000000 15 H 3.755914 2.134904 3.069559 1.071693 0.000000 16 H 4.265546 2.134982 2.443715 1.072707 1.826172 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 -0.769624 -1.404770 -0.261572 2 1 0 -0.560664 -1.399492 -1.313144 3 1 0 -0.662092 -2.339689 0.249840 4 6 0 -1.291588 -0.294051 0.350220 5 1 0 -1.526762 -0.344727 1.398417 6 6 0 -1.336581 0.935295 -0.271968 7 1 0 -1.130275 1.021084 -1.321219 8 1 0 -1.691897 1.811560 0.231632 9 6 0 0.747577 1.403612 0.266062 10 1 0 0.512311 1.394078 1.312528 11 1 0 0.765660 2.361130 -0.216919 12 6 0 1.310975 0.297736 -0.337357 13 1 0 1.624248 0.380499 -1.362851 14 6 0 1.316707 -0.941916 0.252348 15 1 0 1.085784 -1.063523 1.291777 16 1 0 1.718892 -1.796353 -0.256460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349844 3.9130977 2.4494216 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7657835460 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) = -231.601269136 A.U. after 14 cycles Convg = 0.7299D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006482790 -0.026390361 0.005791114 2 1 0.001540600 0.007241892 -0.004124477 3 1 0.001462164 0.010638811 -0.004191775 4 6 0.002577632 0.035070995 -0.010324932 5 1 0.000176730 0.001185177 -0.000451754 6 6 -0.003862103 -0.034835029 0.002619877 7 1 -0.001019771 0.009007108 -0.002386240 8 1 0.000808614 0.009015788 -0.002289604 9 6 0.010377593 0.020312399 -0.002817709 10 1 -0.000766884 -0.006512840 0.003660726 11 1 -0.001502695 -0.004169184 0.000800660 12 6 -0.007331640 -0.029761645 0.009996721 13 1 0.000072990 -0.000375360 -0.000044622 14 6 0.005444502 0.024526417 0.000036239 15 1 -0.000285051 -0.008917101 0.002746455 16 1 -0.001209890 -0.006037066 0.000979322 ------------------------------------------------------------------- Cartesian Forces: Max 0.035070995 RMS 0.011304134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005209577 RMS 0.001421530 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 --- -0.02023 0.00268 0.00476 0.00555 0.00761 Eigenvalues --- 0.00825 0.00928 0.00931 0.01081 0.01107 Eigenvalues --- 0.01137 0.01202 0.01226 0.01256 0.01297 Eigenvalues --- 0.01475 0.01682 0.01975 0.02006 0.02387 Eigenvalues --- 0.03268 0.03563 0.03696 0.04647 0.05913 Eigenvalues --- 0.06038 0.06587 0.07481 0.18766 0.23477 Eigenvalues --- 0.24039 0.26621 0.26881 0.28491 0.28893 Eigenvalues --- 0.30170 0.32071 0.32614 0.32796 0.34027 Eigenvalues --- 0.39050 0.39108 Eigenvectors required to have negative eigenvalues: R5 R20 R7 R22 R26 1 0.31337 -0.28841 0.19997 -0.18279 -0.17398 R9 R10 R24 D6 R6 1 0.16513 0.16162 -0.15375 -0.15134 0.14949 RFO step: Lambda0=1.136499563D-05 Lambda=-1.58979598D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.01297098 RMS(Int)= 0.00069727 Iteration 2 RMS(Cart)= 0.00036097 RMS(Int)= 0.00058536 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00058536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02606 -0.00001 0.00000 0.00023 0.00040 2.02647 R2 2.02402 -0.00042 0.00000 0.00152 0.00220 2.02622 R3 2.59136 -0.00071 0.00000 0.00709 0.00749 2.59885 R4 5.08233 0.00160 0.00000 0.01818 0.01813 5.10046 R5 4.15358 -0.00187 0.00000 -0.07735 -0.07747 4.07611 R6 4.61800 -0.00036 0.00000 -0.02001 -0.02028 4.59772 R7 4.76049 0.00052 0.00000 -0.00942 -0.00978 4.75070 R8 5.11826 0.00291 0.00000 0.05547 0.05548 5.17374 R9 4.69956 -0.00092 0.00000 -0.03610 -0.03640 4.66315 R10 4.57822 0.00267 0.00000 0.04854 0.04808 4.62630 R11 2.03230 0.00002 0.00000 0.00001 0.00001 2.03231 R12 2.60510 -0.00232 0.00000 -0.00044 0.00043 2.60554 R13 5.01662 0.00131 0.00000 0.03109 0.03078 5.04740 R14 5.01040 0.00265 0.00000 0.06387 0.06422 5.07462 R15 5.20835 0.00487 0.00000 0.09353 0.09345 5.30180 R16 5.08210 0.00080 0.00000 0.00701 0.00669 5.08879 R17 5.04614 0.00237 0.00000 0.05249 0.05303 5.09917 R18 2.02725 -0.00004 0.00000 -0.00027 0.00004 2.02730 R19 2.02448 -0.00008 0.00000 0.00170 0.00205 2.02653 R20 4.16277 -0.00258 0.00000 -0.07784 -0.07781 4.08496 R21 4.68237 -0.00150 0.00000 -0.03727 -0.03755 4.64482 R22 4.80134 0.00006 0.00000 -0.01835 -0.01849 4.78285 R23 5.14766 -0.00068 0.00000 -0.01026 -0.01029 5.13738 R24 4.70239 -0.00098 0.00000 -0.02994 -0.03018 4.67220 R25 5.15827 0.00169 0.00000 0.03468 0.03489 5.19316 R26 4.67441 0.00108 0.00000 0.01515 0.01485 4.68926 R27 2.02697 0.00002 0.00000 0.00016 0.00012 2.02709 R28 2.02689 -0.00007 0.00000 0.00179 0.00183 2.02872 R29 2.60789 -0.00197 0.00000 -0.00013 0.00009 2.60798 R30 2.03233 -0.00001 0.00000 -0.00003 -0.00003 2.03230 R31 2.59418 -0.00069 0.00000 0.00708 0.00770 2.60188 R32 2.02521 -0.00006 0.00000 0.00068 0.00093 2.02613 R33 2.02712 -0.00013 0.00000 0.00126 0.00153 2.02865 A1 2.04098 -0.00052 0.00000 -0.00282 -0.00530 2.03568 A2 2.10340 0.00030 0.00000 -0.00259 -0.00455 2.09886 A3 2.06551 0.00042 0.00000 0.02100 0.02085 2.08636 A4 1.37986 0.00040 0.00000 0.01785 0.01803 1.39790 A5 2.13201 -0.00031 0.00000 -0.00908 -0.01243 2.11958 A6 2.08099 0.00203 0.00000 0.06139 0.06165 2.14264 A7 1.31001 0.00219 0.00000 0.05781 0.05845 1.36846 A8 1.33272 0.00224 0.00000 0.05862 0.05916 1.39188 A9 2.09556 0.00121 0.00000 0.03299 0.03289 2.12845 A10 0.85284 -0.00029 0.00000 -0.00110 -0.00145 0.85139 A11 0.84230 -0.00044 0.00000 -0.00088 -0.00120 0.84110 A12 0.75306 -0.00019 0.00000 0.00147 0.00119 0.75425 A13 2.07135 0.00010 0.00000 -0.00057 -0.00049 2.07085 A14 2.13338 -0.00078 0.00000 -0.00964 -0.01145 2.12193 A15 1.78386 -0.00175 0.00000 -0.03292 -0.03282 1.75104 A16 2.00277 -0.00197 0.00000 -0.04183 -0.04182 1.96095 A17 2.06551 0.00027 0.00000 0.00135 0.00157 2.06708 A18 1.80185 0.00088 0.00000 0.02442 0.02420 1.82605 A19 1.39492 0.00104 0.00000 0.02801 0.02792 1.42284 A20 2.04852 0.00042 0.00000 0.01783 0.01758 2.06610 A21 1.80925 0.00084 0.00000 0.02386 0.02367 1.83293 A22 1.40751 0.00095 0.00000 0.02520 0.02524 1.43275 A23 1.80293 -0.00220 0.00000 -0.04065 -0.04067 1.76226 A24 2.03216 -0.00247 0.00000 -0.05131 -0.05144 1.98072 A25 0.93715 -0.00095 0.00000 -0.00528 -0.00548 0.93167 A26 1.06052 -0.00102 0.00000 -0.01169 -0.01189 1.04863 A27 0.81122 -0.00095 0.00000 -0.01504 -0.01507 0.79615 A28 1.05495 -0.00098 0.00000 -0.01001 -0.01015 1.04480 A29 0.98816 -0.00104 0.00000 -0.01520 -0.01533 0.97282 A30 0.80813 -0.00075 0.00000 -0.01288 -0.01307 0.79506 A31 2.10188 0.00091 0.00000 -0.00130 -0.00366 2.09823 A32 2.12712 -0.00054 0.00000 -0.00779 -0.01094 2.11618 A33 2.05292 0.00215 0.00000 0.04624 0.04634 2.09926 A34 2.04670 -0.00102 0.00000 -0.00604 -0.00823 2.03847 A35 2.05686 0.00087 0.00000 0.02601 0.02587 2.08273 A36 1.38696 0.00051 0.00000 0.02117 0.02117 1.40812 A37 1.36477 0.00157 0.00000 0.04134 0.04166 1.40644 A38 1.37477 0.00174 0.00000 0.04179 0.04203 1.41680 A39 2.12360 0.00146 0.00000 0.04628 0.04637 2.16997 A40 0.74490 -0.00007 0.00000 0.00258 0.00237 0.74727 A41 0.84123 -0.00013 0.00000 0.00212 0.00188 0.84311 A42 0.83347 -0.00046 0.00000 0.00163 0.00140 0.83487 A43 0.85296 -0.00031 0.00000 -0.00148 -0.00188 0.85108 A44 0.86106 -0.00086 0.00000 -0.00637 -0.00684 0.85421 A45 2.21195 0.00063 0.00000 0.02423 0.02398 2.23593 A46 0.75574 -0.00027 0.00000 0.00014 -0.00028 0.75546 A47 2.04365 0.00049 0.00000 0.02064 0.02054 2.06419 A48 1.43309 0.00101 0.00000 0.02658 0.02669 1.45977 A49 1.36815 0.00037 0.00000 0.01740 0.01763 1.38578 A50 1.43350 0.00129 0.00000 0.02667 0.02692 1.46042 A51 2.12785 0.00115 0.00000 0.02549 0.02526 2.15312 A52 2.03862 -0.00070 0.00000 -0.00937 -0.01032 2.02830 A53 2.10483 0.00032 0.00000 -0.00645 -0.00759 2.09724 A54 2.10784 -0.00047 0.00000 -0.00443 -0.00559 2.10225 A55 0.92177 -0.00088 0.00000 -0.00207 -0.00235 0.91942 A56 1.03099 -0.00079 0.00000 -0.00593 -0.00619 1.02479 A57 1.75089 -0.00150 0.00000 -0.02452 -0.02471 1.72618 A58 1.87646 0.00044 0.00000 0.01145 0.01141 1.88787 A59 0.79931 -0.00071 0.00000 -0.01157 -0.01177 0.78754 A60 1.02825 -0.00079 0.00000 -0.00463 -0.00497 1.02327 A61 0.94983 -0.00069 0.00000 -0.00732 -0.00766 0.94217 A62 1.95796 -0.00162 0.00000 -0.03097 -0.03130 1.92666 A63 1.47664 0.00062 0.00000 0.01450 0.01451 1.49115 A64 0.79862 -0.00077 0.00000 -0.01100 -0.01128 0.78734 A65 2.12876 0.00001 0.00000 0.00491 0.00473 2.13349 A66 1.86292 0.00062 0.00000 0.01447 0.01446 1.87738 A67 1.77736 -0.00200 0.00000 -0.03467 -0.03483 1.74254 A68 1.46704 0.00067 0.00000 0.01564 0.01571 1.48275 A69 1.97999 -0.00207 0.00000 -0.04154 -0.04177 1.93822 A70 2.06483 0.00027 0.00000 0.00220 0.00221 2.06705 A71 2.13827 -0.00078 0.00000 -0.01036 -0.01184 2.12643 A72 2.06904 0.00014 0.00000 0.00007 0.00004 2.06909 A73 0.76209 -0.00034 0.00000 -0.00083 -0.00141 0.76068 A74 0.84340 -0.00009 0.00000 0.00273 0.00237 0.84577 A75 2.01197 0.00079 0.00000 0.03025 0.03029 2.04226 A76 1.40797 0.00109 0.00000 0.03024 0.03045 1.43842 A77 0.85907 -0.00060 0.00000 -0.00482 -0.00540 0.85367 A78 2.11431 0.00135 0.00000 0.03401 0.03354 2.14785 A79 1.32796 0.00079 0.00000 0.02691 0.02741 1.35536 A80 1.41637 0.00127 0.00000 0.03284 0.03322 1.44959 A81 2.18068 0.00097 0.00000 0.03320 0.03309 2.21377 A82 2.11555 0.00008 0.00000 -0.00798 -0.00994 2.10561 A83 2.11424 -0.00024 0.00000 -0.00536 -0.00737 2.10687 A84 2.03806 -0.00054 0.00000 -0.00535 -0.00711 2.03095 D1 3.09923 -0.00182 0.00000 -0.05542 -0.05525 3.04398 D2 -0.21756 -0.00459 0.00000 -0.11462 -0.11407 -0.33163 D3 -1.21751 -0.00189 0.00000 -0.04813 -0.04808 -1.26559 D4 -1.58058 -0.00161 0.00000 -0.04457 -0.04477 -1.62535 D5 0.08650 0.00326 0.00000 0.08160 0.08123 0.16774 D6 3.05290 0.00049 0.00000 0.02240 0.02241 3.07532 D7 2.05295 0.00319 0.00000 0.08889 0.08840 2.14136 D8 1.68988 0.00348 0.00000 0.09244 0.09172 1.78160 D9 -1.52636 -0.00032 0.00000 -0.01228 -0.01262 -1.53898 D10 1.44004 -0.00309 0.00000 -0.07148 -0.07143 1.36860 D11 0.44009 -0.00039 0.00000 -0.00499 -0.00545 0.43464 D12 0.07701 -0.00010 0.00000 -0.00144 -0.00213 0.07488 D13 -2.57234 0.00010 0.00000 0.00624 0.00611 -2.56623 D14 -3.03363 -0.00008 0.00000 0.00499 0.00483 -3.02880 D15 -2.11462 -0.00046 0.00000 -0.00840 -0.00869 -2.12331 D16 1.99993 -0.00020 0.00000 -0.00348 -0.00358 1.99635 D17 -2.07978 0.00022 0.00000 0.00546 0.00531 -2.07447 D18 -2.54107 0.00005 0.00000 0.00421 0.00403 -2.53704 D19 -1.62205 -0.00033 0.00000 -0.00917 -0.00949 -1.63155 D20 2.49249 -0.00007 0.00000 -0.00425 -0.00438 2.48811 D21 -3.10496 0.00014 0.00000 0.00239 0.00229 -3.10267 D22 2.71694 -0.00004 0.00000 0.00113 0.00101 2.71795 D23 -2.64723 -0.00042 0.00000 -0.01225 -0.01252 -2.65975 D24 1.46731 -0.00016 0.00000 -0.00733 -0.00740 1.45991 D25 0.95764 -0.00043 0.00000 -0.01876 -0.01883 0.93880 D26 0.19933 0.00521 0.00000 0.12081 0.12032 0.31964 D27 -3.07701 -0.00068 0.00000 -0.01527 -0.01534 -3.09235 D28 -1.43962 0.00270 0.00000 0.06536 0.06511 -1.37451 D29 -3.11690 0.00243 0.00000 0.06162 0.06143 -3.05547 D30 -0.11005 -0.00345 0.00000 -0.07445 -0.07423 -0.18428 D31 1.52734 -0.00008 0.00000 0.00617 0.00622 1.53356 D32 1.18037 0.00279 0.00000 0.05957 0.05942 1.23978 D33 -2.09597 -0.00310 0.00000 -0.07651 -0.07624 -2.17221 D34 -0.45858 0.00028 0.00000 0.00411 0.00421 -0.45437 D35 1.53353 0.00251 0.00000 0.05861 0.05866 1.59219 D36 -1.74280 -0.00338 0.00000 -0.07747 -0.07700 -1.81980 D37 -0.10541 0.00000 0.00000 0.00315 0.00345 -0.10196 D38 1.59421 0.00056 0.00000 0.01353 0.01397 1.60818 D39 2.61396 0.00075 0.00000 0.01759 0.01787 2.63184 D40 2.09094 0.00102 0.00000 0.02262 0.02302 2.11396 D41 -2.52944 0.00028 0.00000 0.00902 0.00908 -2.52036 D42 -1.50969 0.00047 0.00000 0.01308 0.01298 -1.49671 D43 -2.03271 0.00074 0.00000 0.01811 0.01813 -2.01458 D44 2.05433 0.00000 0.00000 -0.00268 -0.00252 2.05182 D45 3.07409 0.00019 0.00000 0.00138 0.00138 3.07547 D46 2.55107 0.00046 0.00000 0.00641 0.00653 2.55760 D47 2.51190 0.00016 0.00000 -0.00037 -0.00023 2.51168 D48 -2.75153 0.00035 0.00000 0.00369 0.00368 -2.74785 D49 3.00864 0.00061 0.00000 0.00872 0.00882 3.01746 D50 2.45173 -0.00006 0.00000 -0.00412 -0.00410 2.44763 D51 -2.44748 0.00002 0.00000 0.00230 0.00232 -2.44516 D52 -3.12641 -0.00001 0.00000 -0.00283 -0.00282 -3.12923 D53 -3.12916 -0.00031 0.00000 -0.00387 -0.00382 -3.13297 D54 -1.74518 -0.00023 0.00000 0.00254 0.00260 -1.74258 D55 -2.42411 -0.00026 0.00000 -0.00258 -0.00254 -2.42665 D56 1.72582 -0.00004 0.00000 -0.00248 -0.00249 1.72333 D57 3.10979 0.00004 0.00000 0.00394 0.00393 3.11372 D58 2.43086 0.00001 0.00000 -0.00119 -0.00121 2.42965 D59 2.53635 -0.00040 0.00000 -0.01293 -0.01299 2.52336 D60 1.50210 -0.00027 0.00000 -0.01298 -0.01265 1.48945 D61 2.05597 -0.00074 0.00000 -0.01867 -0.01882 2.03714 D62 -1.58221 -0.00071 0.00000 -0.01910 -0.01943 -1.60164 D63 -2.61647 -0.00058 0.00000 -0.01915 -0.01908 -2.63556 D64 -2.06260 -0.00105 0.00000 -0.02485 -0.02526 -2.08786 D65 -2.06194 -0.00004 0.00000 -0.00020 -0.00044 -2.06238 D66 -3.09620 0.00009 0.00000 -0.00025 -0.00010 -3.09629 D67 -2.54233 -0.00038 0.00000 -0.00595 -0.00627 -2.54860 D68 -2.52811 -0.00015 0.00000 0.00062 0.00038 -2.52772 D69 2.72082 -0.00002 0.00000 0.00056 0.00073 2.72155 D70 -3.00849 -0.00049 0.00000 -0.00513 -0.00545 -3.01394 D71 -0.97940 0.00065 0.00000 0.02585 0.02526 -0.95414 D72 -2.00946 -0.00082 0.00000 -0.01821 -0.01793 -2.02739 D73 2.55673 0.00036 0.00000 0.00078 0.00106 2.55779 D74 3.02425 0.00037 0.00000 -0.00110 -0.00072 3.02353 D75 -1.98859 0.00031 0.00000 0.00453 0.00472 -1.98387 D76 2.11377 0.00089 0.00000 0.01551 0.01590 2.12967 D77 2.04953 0.00007 0.00000 -0.00004 0.00016 2.04968 D78 2.51705 0.00008 0.00000 -0.00193 -0.00162 2.51542 D79 -2.49580 0.00003 0.00000 0.00370 0.00382 -2.49198 D80 1.60657 0.00060 0.00000 0.01468 0.01499 1.62156 D81 3.07332 0.00027 0.00000 0.00176 0.00190 3.07522 D82 -2.74235 0.00027 0.00000 -0.00013 0.00013 -2.74222 D83 -1.47200 0.00022 0.00000 0.00550 0.00557 -1.46644 D84 2.63036 0.00080 0.00000 0.01648 0.01674 2.64710 D85 2.04005 -0.00013 0.00000 0.00640 0.00623 2.04628 D86 -0.44751 0.00047 0.00000 0.00677 0.00702 -0.44049 D87 -0.09027 0.00015 0.00000 0.00417 0.00458 -0.08569 D88 1.58500 0.00010 0.00000 0.00491 0.00503 1.59002 D89 -1.39505 0.00282 0.00000 0.06359 0.06349 -1.33156 D90 1.21627 0.00194 0.00000 0.04243 0.04230 1.25858 D91 1.57351 0.00162 0.00000 0.03983 0.03987 1.61338 D92 -3.03440 0.00156 0.00000 0.04057 0.04032 -2.99409 D93 0.26873 0.00428 0.00000 0.09925 0.09878 0.36752 D94 -2.20254 -0.00178 0.00000 -0.04518 -0.04506 -2.24760 D95 -1.84530 -0.00210 0.00000 -0.04778 -0.04749 -1.89280 D96 -0.17003 -0.00216 0.00000 -0.04703 -0.04705 -0.21708 D97 3.13311 0.00056 0.00000 0.01165 0.01142 -3.13866 D98 0.42012 -0.00037 0.00000 -0.00534 -0.00537 0.41475 D99 -1.18829 -0.00232 0.00000 -0.05744 -0.05703 -1.24532 D100 2.14661 0.00215 0.00000 0.05974 0.05966 2.20627 D101 0.06213 -0.00011 0.00000 -0.00388 -0.00408 0.05805 D102 -1.54628 -0.00206 0.00000 -0.05597 -0.05574 -1.60202 D103 1.78861 0.00240 0.00000 0.06120 0.06095 1.84956 D104 1.36338 -0.00250 0.00000 -0.05728 -0.05713 1.30625 D105 -0.24503 -0.00445 0.00000 -0.10938 -0.10879 -0.35382 D106 3.08986 0.00001 0.00000 0.00780 0.00790 3.09777 D107 -1.61629 0.00021 0.00000 0.00135 0.00121 -1.61508 D108 3.05848 -0.00174 0.00000 -0.05075 -0.05045 3.00803 D109 0.11019 0.00273 0.00000 0.06643 0.06625 0.17644 Item Value Threshold Converged? Maximum Force 0.005210 0.000450 NO RMS Force 0.001422 0.000300 NO Maximum Displacement 0.077602 0.001800 NO RMS Displacement 0.013036 0.001200 NO Predicted change in Energy=-8.992961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537590 1.423221 -0.093323 2 1 0 0.257371 1.621573 0.598521 3 1 0 -0.250690 1.135028 -1.085444 4 6 0 -1.822418 1.819780 0.195262 5 1 0 -2.582727 1.690096 -0.554214 6 6 0 -2.214222 2.116874 1.483397 7 1 0 -1.479634 2.329954 2.235645 8 1 0 -3.228421 2.382322 1.709144 9 6 0 -2.449566 0.059553 2.103760 10 1 0 -3.241678 -0.114515 1.401674 11 1 0 -2.747956 0.257771 3.115784 12 6 0 -1.168015 -0.369160 1.823652 13 1 0 -0.425784 -0.305580 2.599307 14 6 0 -0.754001 -0.628424 0.536367 15 1 0 -1.468846 -0.819754 -0.239498 16 1 0 0.258553 -0.922601 0.334803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072359 0.000000 3 H 1.072227 1.824991 0.000000 4 C 1.375254 2.127775 2.139958 0.000000 5 H 2.113345 3.065884 2.455341 1.075454 0.000000 6 C 2.403808 2.671535 3.379115 1.378791 2.114188 7 H 2.670899 2.489812 3.737350 2.130949 3.067498 8 H 3.377770 3.736705 4.269935 2.141293 2.453342 9 C 3.215962 3.468884 4.020289 2.670969 3.121094 10 H 3.451338 3.987781 4.085721 2.685372 2.741594 11 H 4.067230 4.150730 4.965504 3.438887 3.943063 12 C 2.699048 2.737825 3.401015 2.805594 3.449086 13 H 3.201798 2.860728 3.960227 3.499596 4.310432 14 C 2.156987 2.467635 2.448133 2.692874 3.147879 15 H 2.433011 3.105186 2.453712 2.698364 2.763897 16 H 2.513964 2.557805 2.551523 3.445368 3.960986 6 7 8 9 10 6 C 0.000000 7 H 1.072800 0.000000 8 H 1.072392 1.827075 0.000000 9 C 2.161667 2.472424 2.481449 0.000000 10 H 2.457934 3.126617 2.515732 1.072691 0.000000 11 H 2.530973 2.584034 2.592913 1.073554 1.822232 12 C 2.718582 2.748102 3.439337 1.380083 2.131429 13 H 3.211237 2.861624 3.983965 2.115320 3.065956 14 C 3.250503 3.487993 4.069736 2.409352 2.683542 15 H 3.485360 4.005885 4.140845 2.688094 2.516692 16 H 4.083171 4.148929 4.997031 3.380494 3.747376 11 12 13 14 15 11 H 0.000000 12 C 2.135149 0.000000 13 H 2.444708 1.075449 0.000000 14 C 3.378549 1.376854 2.113688 0.000000 15 H 3.749013 2.133101 3.067763 1.072183 0.000000 16 H 4.262186 2.134962 2.444792 1.073514 1.823268 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 -0.896005 -1.313917 -0.262795 2 1 0 -0.700266 -1.336986 -1.316886 3 1 0 -0.957160 -2.261294 0.235613 4 6 0 -1.346624 -0.159339 0.333204 5 1 0 -1.621426 -0.188890 1.372536 6 6 0 -1.199537 1.070631 -0.272276 7 1 0 -1.003991 1.134218 -1.325186 8 1 0 -1.512418 1.972342 0.216648 9 6 0 0.879781 1.314661 0.265953 10 1 0 0.658425 1.332738 1.315401 11 1 0 1.029007 2.268428 -0.203705 12 6 0 1.362506 0.162759 -0.321183 13 1 0 1.704846 0.211784 -1.339510 14 6 0 1.184447 -1.075322 0.254297 15 1 0 0.963194 -1.165382 1.299530 16 1 0 1.532378 -1.963793 -0.237635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5580859 3.9158885 2.4485887 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8212603654 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) = -231.610165999 A.U. after 14 cycles Convg = 0.4284D-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 -0.004995186 -0.020544938 0.003384607 2 1 0.001117896 0.005120743 -0.003292922 3 1 0.001395642 0.007510388 -0.002329260 4 6 0.002892495 0.023366309 -0.006250406 5 1 0.000236612 0.001359424 -0.000465863 6 6 -0.004229900 -0.024711285 0.002282588 7 1 -0.001128557 0.006257084 -0.001625973 8 1 0.000973535 0.006229214 -0.001177179 9 6 0.006673754 0.015313769 -0.001447497 10 1 -0.000721500 -0.004601588 0.002861755 11 1 -0.001160766 -0.002733898 0.000281143 12 6 -0.004524576 -0.019788680 0.005475278 13 1 0.000011050 -0.000487325 0.000030789 14 6 0.004348428 0.018481132 -0.000142647 15 1 0.000265300 -0.006597907 0.002020993 16 1 -0.001154227 -0.004172442 0.000394593 ------------------------------------------------------------------- Cartesian Forces: Max 0.024711285 RMS 0.007988753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003640296 RMS 0.000990031 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 --- -0.02016 0.00268 0.00486 0.00578 0.00762 Eigenvalues --- 0.00822 0.00925 0.00933 0.01077 0.01106 Eigenvalues --- 0.01148 0.01199 0.01221 0.01244 0.01330 Eigenvalues --- 0.01471 0.01669 0.01972 0.01994 0.02376 Eigenvalues --- 0.03237 0.03540 0.03664 0.04653 0.05832 Eigenvalues --- 0.05958 0.06518 0.07339 0.18647 0.23440 Eigenvalues --- 0.23957 0.26587 0.26826 0.28233 0.28821 Eigenvalues --- 0.30031 0.31984 0.32451 0.32618 0.33930 Eigenvalues --- 0.39048 0.39103 Eigenvectors required to have negative eigenvalues: R5 R20 R7 R22 R26 1 -0.31537 0.29056 -0.20076 0.18338 0.17494 R9 R10 R24 R6 D6 1 -0.16579 -0.16276 0.15422 -0.14996 0.14911 RFO step: Lambda0=1.913108931D-06 Lambda=-1.01600149D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.01255029 RMS(Int)= 0.00070517 Iteration 2 RMS(Cart)= 0.00036593 RMS(Int)= 0.00058744 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00058744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02647 0.00000 0.00000 0.00074 0.00093 2.02739 R2 2.02622 -0.00027 0.00000 0.00222 0.00290 2.02912 R3 2.59885 -0.00003 0.00000 0.00797 0.00834 2.60720 R4 5.10046 0.00086 0.00000 0.00559 0.00548 5.10594 R5 4.07611 -0.00173 0.00000 -0.08473 -0.08486 3.99126 R6 4.59772 -0.00040 0.00000 -0.02159 -0.02184 4.57588 R7 4.75070 0.00002 0.00000 -0.01908 -0.01938 4.73133 R8 5.17374 0.00195 0.00000 0.04813 0.04821 5.22195 R9 4.66315 -0.00080 0.00000 -0.04041 -0.04059 4.62256 R10 4.62630 0.00155 0.00000 0.03557 0.03509 4.66139 R11 2.03231 -0.00001 0.00000 0.00018 0.00018 2.03250 R12 2.60554 -0.00072 0.00000 0.00492 0.00576 2.61130 R13 5.04740 0.00093 0.00000 0.02045 0.02004 5.06744 R14 5.07462 0.00202 0.00000 0.06347 0.06380 5.13842 R15 5.30180 0.00304 0.00000 0.07898 0.07888 5.38068 R16 5.08879 0.00046 0.00000 0.00147 0.00108 5.08987 R17 5.09917 0.00182 0.00000 0.05780 0.05832 5.15749 R18 2.02730 0.00000 0.00000 0.00058 0.00086 2.02816 R19 2.02653 0.00000 0.00000 0.00218 0.00257 2.02910 R20 4.08496 -0.00210 0.00000 -0.09015 -0.09021 3.99475 R21 4.64482 -0.00111 0.00000 -0.04349 -0.04376 4.60106 R22 4.78285 -0.00029 0.00000 -0.03290 -0.03303 4.74982 R23 5.13738 -0.00031 0.00000 -0.01837 -0.01851 5.11887 R24 4.67220 -0.00087 0.00000 -0.04271 -0.04281 4.62940 R25 5.19316 0.00125 0.00000 0.02784 0.02812 5.22129 R26 4.68926 0.00053 0.00000 0.00340 0.00308 4.69234 R27 2.02709 0.00006 0.00000 0.00081 0.00085 2.02794 R28 2.02872 0.00000 0.00000 0.00161 0.00166 2.03039 R29 2.60798 -0.00045 0.00000 0.00464 0.00490 2.61288 R30 2.03230 0.00000 0.00000 0.00010 0.00010 2.03240 R31 2.60188 -0.00018 0.00000 0.00709 0.00762 2.60950 R32 2.02613 -0.00009 0.00000 0.00093 0.00124 2.02737 R33 2.02865 -0.00005 0.00000 0.00159 0.00186 2.03051 A1 2.03568 -0.00047 0.00000 -0.01066 -0.01320 2.02248 A2 2.09886 -0.00007 0.00000 -0.00688 -0.00884 2.09002 A3 2.08636 0.00042 0.00000 0.02200 0.02188 2.10824 A4 1.39790 0.00042 0.00000 0.01848 0.01871 1.41660 A5 2.11958 -0.00028 0.00000 -0.01233 -0.01557 2.10401 A6 2.14264 0.00159 0.00000 0.06031 0.06062 2.20326 A7 1.36846 0.00166 0.00000 0.05594 0.05661 1.42507 A8 1.39188 0.00161 0.00000 0.05605 0.05657 1.44845 A9 2.12845 0.00089 0.00000 0.03425 0.03417 2.16262 A10 0.85139 -0.00017 0.00000 -0.00029 -0.00064 0.85075 A11 0.84110 -0.00019 0.00000 0.00065 0.00036 0.84145 A12 0.75425 -0.00012 0.00000 0.00110 0.00079 0.75504 A13 2.07085 -0.00003 0.00000 -0.00180 -0.00162 2.06923 A14 2.12193 -0.00041 0.00000 -0.00896 -0.01084 2.11110 A15 1.75104 -0.00103 0.00000 -0.03051 -0.03042 1.72062 A16 1.96095 -0.00126 0.00000 -0.03969 -0.03971 1.92124 A17 2.06708 0.00006 0.00000 -0.00035 0.00000 2.06708 A18 1.82605 0.00064 0.00000 0.02706 0.02679 1.85283 A19 1.42284 0.00075 0.00000 0.03033 0.03021 1.45304 A20 2.06610 0.00038 0.00000 0.02147 0.02119 2.08729 A21 1.83293 0.00063 0.00000 0.02652 0.02627 1.85920 A22 1.43275 0.00074 0.00000 0.02833 0.02835 1.46110 A23 1.76226 -0.00136 0.00000 -0.03828 -0.03825 1.72401 A24 1.98072 -0.00164 0.00000 -0.04983 -0.04993 1.93079 A25 0.93167 -0.00038 0.00000 -0.00270 -0.00290 0.92877 A26 1.04863 -0.00051 0.00000 -0.00918 -0.00940 1.03923 A27 0.79615 -0.00052 0.00000 -0.01270 -0.01276 0.78339 A28 1.04480 -0.00045 0.00000 -0.00714 -0.00732 1.03748 A29 0.97282 -0.00054 0.00000 -0.01221 -0.01235 0.96047 A30 0.79506 -0.00050 0.00000 -0.01228 -0.01247 0.78259 A31 2.09823 0.00015 0.00000 -0.00673 -0.00897 2.08926 A32 2.11618 -0.00035 0.00000 -0.01071 -0.01383 2.10235 A33 2.09926 0.00148 0.00000 0.04712 0.04721 2.14647 A34 2.03847 -0.00072 0.00000 -0.01274 -0.01495 2.02352 A35 2.08273 0.00068 0.00000 0.02556 0.02551 2.10823 A36 1.40812 0.00047 0.00000 0.01887 0.01895 1.42707 A37 1.40644 0.00120 0.00000 0.04110 0.04148 1.44792 A38 1.41680 0.00120 0.00000 0.04168 0.04193 1.45873 A39 2.16997 0.00124 0.00000 0.04840 0.04858 2.21855 A40 0.74727 0.00000 0.00000 0.00356 0.00335 0.75062 A41 0.84311 0.00001 0.00000 0.00404 0.00383 0.84693 A42 0.83487 -0.00009 0.00000 0.00415 0.00397 0.83884 A43 0.85108 -0.00015 0.00000 0.00036 -0.00005 0.85103 A44 0.85421 -0.00038 0.00000 -0.00380 -0.00430 0.84991 A45 2.23593 0.00058 0.00000 0.02410 0.02388 2.25981 A46 0.75546 -0.00015 0.00000 0.00072 0.00026 0.75573 A47 2.06419 0.00048 0.00000 0.02449 0.02442 2.08861 A48 1.45977 0.00075 0.00000 0.02359 0.02372 1.48349 A49 1.38578 0.00043 0.00000 0.01939 0.01968 1.40547 A50 1.46042 0.00082 0.00000 0.02510 0.02536 1.48577 A51 2.15312 0.00077 0.00000 0.02610 0.02579 2.17891 A52 2.02830 -0.00050 0.00000 -0.01301 -0.01408 2.01422 A53 2.09724 -0.00008 0.00000 -0.00844 -0.00963 2.08761 A54 2.10225 -0.00021 0.00000 -0.00570 -0.00678 2.09547 A55 0.91942 -0.00031 0.00000 0.00124 0.00095 0.92037 A56 1.02479 -0.00032 0.00000 -0.00182 -0.00214 1.02266 A57 1.72618 -0.00088 0.00000 -0.02279 -0.02297 1.70321 A58 1.88787 0.00030 0.00000 0.01148 0.01141 1.89929 A59 0.78754 -0.00042 0.00000 -0.01026 -0.01050 0.77703 A60 1.02327 -0.00031 0.00000 -0.00115 -0.00151 1.02176 A61 0.94217 -0.00029 0.00000 -0.00315 -0.00353 0.93864 A62 1.92666 -0.00103 0.00000 -0.02930 -0.02961 1.89706 A63 1.49115 0.00042 0.00000 0.01384 0.01386 1.50501 A64 0.78734 -0.00045 0.00000 -0.00926 -0.00955 0.77779 A65 2.13349 0.00003 0.00000 0.00441 0.00419 2.13768 A66 1.87738 0.00042 0.00000 0.01396 0.01393 1.89131 A67 1.74254 -0.00116 0.00000 -0.02996 -0.03014 1.71240 A68 1.48275 0.00046 0.00000 0.01462 0.01468 1.49743 A69 1.93822 -0.00128 0.00000 -0.03602 -0.03629 1.90192 A70 2.06705 0.00008 0.00000 0.00032 0.00037 2.06742 A71 2.12643 -0.00044 0.00000 -0.01010 -0.01153 2.11490 A72 2.06909 0.00001 0.00000 -0.00074 -0.00072 2.06837 A73 0.76068 -0.00023 0.00000 -0.00147 -0.00205 0.75862 A74 0.84577 -0.00002 0.00000 0.00277 0.00239 0.84816 A75 2.04226 0.00072 0.00000 0.03355 0.03361 2.07587 A76 1.43842 0.00082 0.00000 0.02853 0.02876 1.46718 A77 0.85367 -0.00029 0.00000 -0.00380 -0.00437 0.84930 A78 2.14785 0.00093 0.00000 0.03152 0.03106 2.17890 A79 1.35536 0.00074 0.00000 0.02974 0.03029 1.38565 A80 1.44959 0.00089 0.00000 0.03131 0.03170 1.48129 A81 2.21377 0.00081 0.00000 0.03212 0.03201 2.24578 A82 2.10561 -0.00017 0.00000 -0.01082 -0.01278 2.09282 A83 2.10687 -0.00020 0.00000 -0.00758 -0.00940 2.09748 A84 2.03095 -0.00047 0.00000 -0.01145 -0.01330 2.01765 D1 3.04398 -0.00148 0.00000 -0.06170 -0.06136 2.98262 D2 -0.33163 -0.00333 0.00000 -0.11659 -0.11594 -0.44757 D3 -1.26559 -0.00141 0.00000 -0.04999 -0.04981 -1.31539 D4 -1.62535 -0.00129 0.00000 -0.04790 -0.04785 -1.67320 D5 0.16774 0.00228 0.00000 0.07360 0.07313 0.24087 D6 3.07532 0.00043 0.00000 0.01871 0.01855 3.09387 D7 2.14136 0.00235 0.00000 0.08531 0.08468 2.22604 D8 1.78160 0.00247 0.00000 0.08740 0.08664 1.86824 D9 -1.53898 -0.00036 0.00000 -0.01857 -0.01891 -1.55789 D10 1.36860 -0.00221 0.00000 -0.07346 -0.07350 1.29511 D11 0.43464 -0.00029 0.00000 -0.00686 -0.00736 0.42728 D12 0.07488 -0.00017 0.00000 -0.00477 -0.00541 0.06947 D13 -2.56623 0.00003 0.00000 0.00485 0.00471 -2.56152 D14 -3.02880 -0.00002 0.00000 0.00437 0.00422 -3.02458 D15 -2.12331 -0.00045 0.00000 -0.01131 -0.01158 -2.13489 D16 1.99635 -0.00022 0.00000 -0.00495 -0.00507 1.99128 D17 -2.07447 0.00011 0.00000 0.00310 0.00292 -2.07155 D18 -2.53704 0.00006 0.00000 0.00263 0.00242 -2.53461 D19 -1.63155 -0.00038 0.00000 -0.01306 -0.01337 -1.64492 D20 2.48811 -0.00014 0.00000 -0.00670 -0.00686 2.48125 D21 -3.10267 0.00009 0.00000 0.00170 0.00164 -3.10103 D22 2.71795 0.00004 0.00000 0.00122 0.00115 2.71910 D23 -2.65975 -0.00039 0.00000 -0.01446 -0.01465 -2.67440 D24 1.45991 -0.00016 0.00000 -0.00810 -0.00814 1.45177 D25 0.93880 -0.00038 0.00000 -0.01699 -0.01710 0.92170 D26 0.31964 0.00364 0.00000 0.11980 0.11918 0.43883 D27 -3.09235 -0.00048 0.00000 -0.01406 -0.01394 -3.10629 D28 -1.37451 0.00194 0.00000 0.06803 0.06797 -1.30654 D29 -3.05547 0.00178 0.00000 0.06483 0.06446 -2.99101 D30 -0.18428 -0.00234 0.00000 -0.06903 -0.06867 -0.25295 D31 1.53356 0.00008 0.00000 0.01306 0.01325 1.54681 D32 1.23978 0.00190 0.00000 0.05849 0.05816 1.29794 D33 -2.17221 -0.00222 0.00000 -0.07537 -0.07497 -2.24717 D34 -0.45437 0.00020 0.00000 0.00672 0.00695 -0.44742 D35 1.59219 0.00178 0.00000 0.05857 0.05833 1.65053 D36 -1.81980 -0.00233 0.00000 -0.07529 -0.07479 -1.89459 D37 -0.10196 0.00008 0.00000 0.00681 0.00712 -0.09484 D38 1.60818 0.00053 0.00000 0.01791 0.01837 1.62655 D39 2.63184 0.00058 0.00000 0.02063 0.02089 2.65273 D40 2.11396 0.00079 0.00000 0.02312 0.02350 2.13746 D41 -2.52036 0.00030 0.00000 0.01328 0.01342 -2.50695 D42 -1.49671 0.00035 0.00000 0.01600 0.01594 -1.48077 D43 -2.01458 0.00056 0.00000 0.01849 0.01854 -1.99604 D44 2.05182 0.00002 0.00000 -0.00029 -0.00007 2.05175 D45 3.07547 0.00007 0.00000 0.00243 0.00245 3.07793 D46 2.55760 0.00028 0.00000 0.00492 0.00506 2.56266 D47 2.51168 0.00006 0.00000 0.00104 0.00119 2.51287 D48 -2.74785 0.00011 0.00000 0.00377 0.00371 -2.74414 D49 3.01746 0.00032 0.00000 0.00626 0.00632 3.02378 D50 2.44763 -0.00014 0.00000 -0.00593 -0.00595 2.44169 D51 -2.44516 0.00011 0.00000 0.00512 0.00516 -2.44000 D52 -3.12923 -0.00004 0.00000 -0.00243 -0.00244 -3.13167 D53 -3.13297 -0.00016 0.00000 -0.00362 -0.00359 -3.13656 D54 -1.74258 0.00008 0.00000 0.00743 0.00751 -1.73507 D55 -2.42665 -0.00007 0.00000 -0.00012 -0.00008 -2.42673 D56 1.72333 -0.00014 0.00000 -0.00483 -0.00489 1.71844 D57 3.11372 0.00010 0.00000 0.00622 0.00621 3.11994 D58 2.42965 -0.00005 0.00000 -0.00132 -0.00138 2.42827 D59 2.52336 -0.00040 0.00000 -0.01683 -0.01696 2.50640 D60 1.48945 -0.00023 0.00000 -0.01534 -0.01508 1.47437 D61 2.03714 -0.00060 0.00000 -0.02053 -0.02066 2.01648 D62 -1.60164 -0.00069 0.00000 -0.02359 -0.02393 -1.62557 D63 -2.63556 -0.00052 0.00000 -0.02210 -0.02204 -2.65760 D64 -2.08786 -0.00088 0.00000 -0.02728 -0.02763 -2.11549 D65 -2.06238 -0.00012 0.00000 -0.00222 -0.00248 -2.06486 D66 -3.09629 0.00005 0.00000 -0.00073 -0.00059 -3.09689 D67 -2.54860 -0.00031 0.00000 -0.00592 -0.00618 -2.55478 D68 -2.52772 -0.00013 0.00000 -0.00108 -0.00131 -2.52903 D69 2.72155 0.00004 0.00000 0.00041 0.00058 2.72213 D70 -3.01394 -0.00033 0.00000 -0.00478 -0.00501 -3.01895 D71 -0.95414 0.00047 0.00000 0.02322 0.02268 -0.93146 D72 -2.02739 -0.00047 0.00000 -0.01273 -0.01248 -2.03986 D73 2.55779 0.00026 0.00000 0.00123 0.00152 2.55931 D74 3.02353 0.00022 0.00000 -0.00087 -0.00050 3.02303 D75 -1.98387 0.00028 0.00000 0.00603 0.00624 -1.97763 D76 2.12967 0.00067 0.00000 0.01595 0.01636 2.14603 D77 2.04968 0.00010 0.00000 0.00193 0.00215 2.05183 D78 2.51542 0.00005 0.00000 -0.00017 0.00013 2.51555 D79 -2.49198 0.00012 0.00000 0.00672 0.00688 -2.48510 D80 1.62156 0.00051 0.00000 0.01665 0.01699 1.63855 D81 3.07522 0.00013 0.00000 0.00290 0.00302 3.07825 D82 -2.74222 0.00009 0.00000 0.00081 0.00100 -2.74122 D83 -1.46644 0.00016 0.00000 0.00770 0.00775 -1.45869 D84 2.64710 0.00055 0.00000 0.01762 0.01786 2.66497 D85 2.04628 -0.00007 0.00000 0.00302 0.00285 2.04913 D86 -0.44049 0.00029 0.00000 0.00679 0.00704 -0.43345 D87 -0.08569 0.00015 0.00000 0.00552 0.00586 -0.07983 D88 1.59002 0.00009 0.00000 0.00540 0.00555 1.59558 D89 -1.33156 0.00192 0.00000 0.06079 0.06072 -1.27083 D90 1.25858 0.00133 0.00000 0.04468 0.04451 1.30308 D91 1.61338 0.00120 0.00000 0.04341 0.04333 1.65670 D92 -2.99409 0.00114 0.00000 0.04329 0.04302 -2.95107 D93 0.36752 0.00296 0.00000 0.09868 0.09819 0.46570 D94 -2.24760 -0.00129 0.00000 -0.04410 -0.04393 -2.29153 D95 -1.89280 -0.00143 0.00000 -0.04536 -0.04511 -1.93791 D96 -0.21708 -0.00149 0.00000 -0.04549 -0.04542 -0.26250 D97 -3.13866 0.00033 0.00000 0.00990 0.00975 -3.12891 D98 0.41475 -0.00017 0.00000 -0.00419 -0.00425 0.41050 D99 -1.24532 -0.00166 0.00000 -0.05758 -0.05713 -1.30245 D100 2.20627 0.00163 0.00000 0.05774 0.05754 2.26381 D101 0.05805 -0.00006 0.00000 -0.00383 -0.00400 0.05405 D102 -1.60202 -0.00155 0.00000 -0.05722 -0.05688 -1.65891 D103 1.84956 0.00174 0.00000 0.05810 0.05779 1.90736 D104 1.30625 -0.00170 0.00000 -0.05557 -0.05542 1.25083 D105 -0.35382 -0.00319 0.00000 -0.10896 -0.10830 -0.46212 D106 3.09777 0.00010 0.00000 0.00636 0.00638 3.10414 D107 -1.61508 0.00011 0.00000 -0.00024 -0.00035 -1.61543 D108 3.00803 -0.00137 0.00000 -0.05364 -0.05323 2.95480 D109 0.17644 0.00192 0.00000 0.06169 0.06145 0.23788 Item Value Threshold Converged? Maximum Force 0.003640 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.081877 0.001800 NO RMS Displacement 0.012613 0.001200 NO Predicted change in Energy=-5.962617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543997 1.398627 -0.093802 2 1 0 0.256109 1.624042 0.584451 3 1 0 -0.253344 1.168431 -1.101520 4 6 0 -1.821741 1.838438 0.184448 5 1 0 -2.578031 1.733424 -0.573053 6 6 0 -2.221859 2.083505 1.484191 7 1 0 -1.489101 2.329263 2.228871 8 1 0 -3.227832 2.394524 1.694503 9 6 0 -2.441891 0.075628 2.107664 10 1 0 -3.238076 -0.128057 1.417570 11 1 0 -2.745704 0.251295 3.123169 12 6 0 -1.167400 -0.386678 1.836113 13 1 0 -0.425739 -0.330973 2.612989 14 6 0 -0.747888 -0.606113 0.538919 15 1 0 -1.466228 -0.836548 -0.223886 16 1 0 0.257100 -0.932672 0.344210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072851 0.000000 3 H 1.073762 1.819236 0.000000 4 C 1.379669 2.126836 2.135999 0.000000 5 H 2.116380 3.063353 2.450033 1.075551 0.000000 6 C 2.402985 2.675998 3.376138 1.381841 2.116995 7 H 2.674718 2.499443 3.737128 2.128667 3.064567 8 H 3.375324 3.736804 4.262467 2.136958 2.449716 9 C 3.193554 3.463665 4.035198 2.681576 3.154849 10 H 3.445732 3.996658 4.115255 2.719135 2.804167 11 H 4.063593 4.164182 4.990089 3.465373 3.985834 12 C 2.701947 2.763337 3.447252 2.847333 3.505538 13 H 3.214376 2.898614 4.009427 3.543018 4.364052 14 C 2.112082 2.446155 2.466703 2.693444 3.171646 15 H 2.421454 3.110363 2.502253 2.729227 2.821840 16 H 2.503710 2.567976 2.601023 3.467874 3.998425 6 7 8 9 10 6 C 0.000000 7 H 1.073256 0.000000 8 H 1.073753 1.820163 0.000000 9 C 2.113932 2.449771 2.483080 0.000000 10 H 2.434778 3.123387 2.537757 1.073139 0.000000 11 H 2.513495 2.587812 2.620489 1.074435 1.815325 12 C 2.708789 2.762985 3.464177 1.382677 2.128325 13 H 3.214021 2.890526 4.015429 2.117911 3.062587 14 C 3.209389 3.467242 4.060705 2.407360 2.683580 15 H 3.466297 4.004860 4.150096 2.687027 2.517099 16 H 4.067200 4.152274 5.003826 3.378016 3.743763 11 12 13 14 15 11 H 0.000000 12 C 2.134143 0.000000 13 H 2.445722 1.075499 0.000000 14 C 3.377094 1.380889 2.116895 0.000000 15 H 3.744762 2.129619 3.063671 1.072839 0.000000 16 H 4.259251 2.133795 2.444518 1.074501 1.817094 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 -0.963322 -1.249829 -0.261308 2 1 0 -0.785470 -1.293279 -1.318422 3 1 0 -1.155376 -2.189920 0.220676 4 6 0 -1.382185 -0.068067 0.314434 5 1 0 -1.697005 -0.080387 1.342805 6 6 0 -1.090819 1.149756 -0.269943 7 1 0 -0.910354 1.203029 -1.326576 8 1 0 -1.392727 2.065892 0.201749 9 6 0 0.951996 1.250997 0.264250 10 1 0 0.750029 1.288824 1.317533 11 1 0 1.194808 2.192634 -0.192667 12 6 0 1.393534 0.070722 -0.304778 13 1 0 1.759223 0.094704 -1.315914 14 6 0 1.082448 -1.152807 0.254735 15 1 0 0.882104 -1.224782 1.306242 16 1 0 1.404857 -2.061349 -0.219771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5788484 3.9330502 2.4507661 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9719710786 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) = -231.616023969 A.U. after 14 cycles Convg = 0.2705D-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 -0.003081453 -0.012964244 0.001338104 2 1 0.000757860 0.002828719 -0.002191065 3 1 0.001062933 0.004145038 -0.000811042 4 6 0.002210632 0.012557565 -0.002467555 5 1 0.000223979 0.001269897 -0.000367195 6 6 -0.003348698 -0.014885644 0.001454389 7 1 -0.001077222 0.003629380 -0.000877396 8 1 0.000822693 0.003398605 -0.000324831 9 6 0.003628348 0.009987212 -0.000991860 10 1 -0.000544058 -0.002784044 0.001990760 11 1 -0.000645515 -0.001362359 0.000051813 12 6 -0.002511891 -0.010439157 0.002422531 13 1 -0.000028127 -0.000425420 0.000082629 14 6 0.002860953 0.011276360 -0.000484942 15 1 0.000536841 -0.004010708 0.001135046 16 1 -0.000867274 -0.002221201 0.000040615 ------------------------------------------------------------------- Cartesian Forces: Max 0.014885644 RMS 0.004683668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002136794 RMS 0.000583422 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 --- -0.02005 0.00268 0.00491 0.00594 0.00759 Eigenvalues --- 0.00817 0.00916 0.00926 0.01070 0.01104 Eigenvalues --- 0.01144 0.01195 0.01213 0.01242 0.01382 Eigenvalues --- 0.01468 0.01654 0.01965 0.01980 0.02377 Eigenvalues --- 0.03198 0.03511 0.03625 0.04641 0.05719 Eigenvalues --- 0.05872 0.06427 0.07162 0.18495 0.23385 Eigenvalues --- 0.23853 0.26536 0.26750 0.27913 0.28725 Eigenvalues --- 0.29863 0.31866 0.32243 0.32385 0.33821 Eigenvalues --- 0.39046 0.39097 Eigenvectors required to have negative eigenvalues: R5 R20 R7 R22 R26 1 0.31705 -0.29359 0.20131 -0.18426 -0.17585 R9 R10 R24 R6 D6 1 0.16616 0.16409 -0.15497 0.15062 -0.14614 RFO step: Lambda0=1.093886490D-06 Lambda=-4.78115704D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.870 Iteration 1 RMS(Cart)= 0.01189822 RMS(Int)= 0.00064154 Iteration 2 RMS(Cart)= 0.00033912 RMS(Int)= 0.00052764 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00052764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02739 0.00005 0.00000 0.00162 0.00180 2.02919 R2 2.02912 -0.00017 0.00000 0.00268 0.00330 2.03242 R3 2.60720 0.00039 0.00000 0.01065 0.01103 2.61822 R4 5.10594 0.00035 0.00000 -0.01384 -0.01396 5.09198 R5 3.99126 -0.00128 0.00000 -0.09725 -0.09737 3.89389 R6 4.57588 -0.00033 0.00000 -0.02880 -0.02905 4.54684 R7 4.73133 -0.00026 0.00000 -0.03665 -0.03683 4.69450 R8 5.22195 0.00109 0.00000 0.03021 0.03034 5.25229 R9 4.62256 -0.00058 0.00000 -0.05335 -0.05342 4.56914 R10 4.66139 0.00059 0.00000 0.01195 0.01152 4.67291 R11 2.03250 -0.00002 0.00000 0.00039 0.00039 2.03289 R12 2.61130 0.00000 0.00000 0.00716 0.00787 2.61917 R13 5.06744 0.00039 0.00000 0.00320 0.00271 5.07015 R14 5.13842 0.00126 0.00000 0.06057 0.06079 5.19921 R15 5.38068 0.00145 0.00000 0.05458 0.05446 5.43514 R16 5.08987 0.00023 0.00000 -0.00975 -0.01018 5.07969 R17 5.15749 0.00123 0.00000 0.05732 0.05768 5.21517 R18 2.02816 -0.00001 0.00000 0.00113 0.00133 2.02949 R19 2.02910 0.00004 0.00000 0.00240 0.00276 2.03186 R20 3.99475 -0.00152 0.00000 -0.10259 -0.10265 3.89210 R21 4.60106 -0.00070 0.00000 -0.04748 -0.04770 4.55336 R22 4.74982 -0.00045 0.00000 -0.05336 -0.05338 4.69644 R23 5.11887 -0.00021 0.00000 -0.03097 -0.03116 5.08771 R24 4.62940 -0.00066 0.00000 -0.05817 -0.05817 4.57123 R25 5.22129 0.00075 0.00000 0.01590 0.01618 5.23747 R26 4.69234 0.00005 0.00000 -0.01637 -0.01664 4.67570 R27 2.02794 0.00002 0.00000 0.00136 0.00151 2.02945 R28 2.03039 0.00010 0.00000 0.00143 0.00144 2.03183 R29 2.61288 0.00020 0.00000 0.00655 0.00684 2.61972 R30 2.03240 0.00002 0.00000 0.00026 0.00026 2.03266 R31 2.60950 0.00026 0.00000 0.00931 0.00975 2.61925 R32 2.02737 -0.00007 0.00000 0.00174 0.00215 2.02952 R33 2.03051 -0.00001 0.00000 0.00166 0.00188 2.03239 A1 2.02248 -0.00040 0.00000 -0.01837 -0.02060 2.00189 A2 2.09002 -0.00021 0.00000 -0.00932 -0.01097 2.07904 A3 2.10824 0.00031 0.00000 0.02105 0.02090 2.12914 A4 1.41660 0.00031 0.00000 0.01527 0.01547 1.43207 A5 2.10401 -0.00013 0.00000 -0.01466 -0.01750 2.08651 A6 2.20326 0.00102 0.00000 0.05740 0.05774 2.26100 A7 1.42507 0.00099 0.00000 0.04980 0.05043 1.47550 A8 1.44845 0.00091 0.00000 0.05062 0.05102 1.49947 A9 2.16262 0.00052 0.00000 0.03530 0.03519 2.19781 A10 0.85075 -0.00004 0.00000 0.00282 0.00253 0.85328 A11 0.84145 0.00001 0.00000 0.00386 0.00365 0.84510 A12 0.75504 -0.00006 0.00000 0.00203 0.00171 0.75674 A13 2.06923 -0.00009 0.00000 -0.00317 -0.00282 2.06641 A14 2.11110 -0.00011 0.00000 -0.00722 -0.00911 2.10199 A15 1.72062 -0.00046 0.00000 -0.02721 -0.02710 1.69352 A16 1.92124 -0.00064 0.00000 -0.03647 -0.03647 1.88477 A17 2.06708 -0.00005 0.00000 -0.00141 -0.00089 2.06619 A18 1.85283 0.00039 0.00000 0.03059 0.03023 1.88307 A19 1.45304 0.00046 0.00000 0.03337 0.03322 1.48626 A20 2.08729 0.00029 0.00000 0.02646 0.02614 2.11342 A21 1.85920 0.00039 0.00000 0.02923 0.02890 1.88809 A22 1.46110 0.00047 0.00000 0.03113 0.03111 1.49221 A23 1.72401 -0.00063 0.00000 -0.03258 -0.03253 1.69148 A24 1.93079 -0.00084 0.00000 -0.04402 -0.04411 1.88668 A25 0.92877 -0.00002 0.00000 0.00114 0.00099 0.92976 A26 1.03923 -0.00013 0.00000 -0.00449 -0.00472 1.03451 A27 0.78339 -0.00022 0.00000 -0.00973 -0.00983 0.77356 A28 1.03748 -0.00010 0.00000 -0.00309 -0.00327 1.03421 A29 0.96047 -0.00016 0.00000 -0.00717 -0.00731 0.95317 A30 0.78259 -0.00023 0.00000 -0.00947 -0.00966 0.77293 A31 2.08926 -0.00014 0.00000 -0.00934 -0.01116 2.07810 A32 2.10235 -0.00017 0.00000 -0.01282 -0.01547 2.08688 A33 2.14647 0.00087 0.00000 0.04654 0.04662 2.19309 A34 2.02352 -0.00049 0.00000 -0.01933 -0.02121 2.00231 A35 2.10823 0.00046 0.00000 0.02308 0.02298 2.13122 A36 1.42707 0.00033 0.00000 0.01321 0.01326 1.44034 A37 1.44792 0.00073 0.00000 0.03601 0.03638 1.48430 A38 1.45873 0.00066 0.00000 0.03799 0.03813 1.49686 A39 2.21855 0.00083 0.00000 0.04610 0.04631 2.26486 A40 0.75062 0.00004 0.00000 0.00511 0.00490 0.75552 A41 0.84693 0.00007 0.00000 0.00607 0.00592 0.85285 A42 0.83884 0.00009 0.00000 0.00692 0.00684 0.84568 A43 0.85103 -0.00004 0.00000 0.00313 0.00281 0.85384 A44 0.84991 -0.00009 0.00000 -0.00049 -0.00092 0.84899 A45 2.25981 0.00040 0.00000 0.02068 0.02049 2.28029 A46 0.75573 -0.00007 0.00000 0.00208 0.00166 0.75739 A47 2.08861 0.00041 0.00000 0.02991 0.02986 2.11846 A48 1.48349 0.00042 0.00000 0.01561 0.01570 1.49919 A49 1.40547 0.00038 0.00000 0.02133 0.02163 1.42709 A50 1.48577 0.00042 0.00000 0.02083 0.02102 1.50679 A51 2.17891 0.00045 0.00000 0.02626 0.02594 2.20486 A52 2.01422 -0.00033 0.00000 -0.01596 -0.01710 1.99712 A53 2.08761 -0.00019 0.00000 -0.00927 -0.01045 2.07716 A54 2.09547 -0.00009 0.00000 -0.00754 -0.00833 2.08714 A55 0.92037 0.00003 0.00000 0.00571 0.00542 0.92579 A56 1.02266 -0.00002 0.00000 0.00425 0.00395 1.02660 A57 1.70321 -0.00038 0.00000 -0.01878 -0.01896 1.68425 A58 1.89929 0.00016 0.00000 0.00971 0.00964 1.90892 A59 0.77703 -0.00017 0.00000 -0.00666 -0.00692 0.77012 A60 1.02176 0.00001 0.00000 0.00478 0.00442 1.02619 A61 0.93864 0.00000 0.00000 0.00409 0.00375 0.94238 A62 1.89706 -0.00049 0.00000 -0.02383 -0.02412 1.87293 A63 1.50501 0.00022 0.00000 0.01064 0.01065 1.51566 A64 0.77779 -0.00021 0.00000 -0.00639 -0.00666 0.77113 A65 2.13768 0.00002 0.00000 0.00278 0.00254 2.14022 A66 1.89131 0.00022 0.00000 0.01234 0.01229 1.90360 A67 1.71240 -0.00051 0.00000 -0.02406 -0.02421 1.68819 A68 1.49743 0.00026 0.00000 0.01212 0.01215 1.50958 A69 1.90192 -0.00061 0.00000 -0.02820 -0.02844 1.87348 A70 2.06742 -0.00002 0.00000 -0.00116 -0.00108 2.06633 A71 2.11490 -0.00017 0.00000 -0.00905 -0.01034 2.10456 A72 2.06837 -0.00005 0.00000 -0.00200 -0.00197 2.06640 A73 0.75862 -0.00013 0.00000 -0.00033 -0.00087 0.75776 A74 0.84816 0.00005 0.00000 0.00498 0.00469 0.85285 A75 2.07587 0.00053 0.00000 0.03715 0.03719 2.11306 A76 1.46718 0.00048 0.00000 0.02332 0.02351 1.49069 A77 0.84930 -0.00006 0.00000 -0.00084 -0.00135 0.84795 A78 2.17890 0.00049 0.00000 0.02838 0.02793 2.20683 A79 1.38565 0.00054 0.00000 0.03064 0.03116 1.41681 A80 1.48129 0.00049 0.00000 0.02818 0.02852 1.50981 A81 2.24578 0.00055 0.00000 0.03022 0.03016 2.27594 A82 2.09282 -0.00023 0.00000 -0.01172 -0.01349 2.07933 A83 2.09748 -0.00009 0.00000 -0.00994 -0.01134 2.08614 A84 2.01765 -0.00037 0.00000 -0.01711 -0.01892 1.99873 D1 2.98262 -0.00096 0.00000 -0.06512 -0.06469 2.91793 D2 -0.44757 -0.00196 0.00000 -0.11180 -0.11116 -0.55872 D3 -1.31539 -0.00083 0.00000 -0.04743 -0.04719 -1.36259 D4 -1.67320 -0.00081 0.00000 -0.04678 -0.04656 -1.71975 D5 0.24087 0.00125 0.00000 0.06038 0.05988 0.30075 D6 3.09387 0.00025 0.00000 0.01370 0.01341 3.10728 D7 2.22604 0.00139 0.00000 0.07807 0.07738 2.30342 D8 1.86824 0.00141 0.00000 0.07872 0.07801 1.94625 D9 -1.55789 -0.00033 0.00000 -0.02655 -0.02689 -1.58478 D10 1.29511 -0.00133 0.00000 -0.07323 -0.07336 1.22175 D11 0.42728 -0.00019 0.00000 -0.00886 -0.00939 0.41789 D12 0.06947 -0.00017 0.00000 -0.00821 -0.00875 0.06072 D13 -2.56152 -0.00001 0.00000 0.00471 0.00455 -2.55697 D14 -3.02458 0.00002 0.00000 0.00541 0.00523 -3.01935 D15 -2.13489 -0.00034 0.00000 -0.01225 -0.01248 -2.14737 D16 1.99128 -0.00019 0.00000 -0.00535 -0.00549 1.98579 D17 -2.07155 0.00001 0.00000 0.00053 0.00031 -2.07124 D18 -2.53461 0.00004 0.00000 0.00122 0.00099 -2.53362 D19 -1.64492 -0.00032 0.00000 -0.01644 -0.01673 -1.66164 D20 2.48125 -0.00017 0.00000 -0.00954 -0.00973 2.47152 D21 -3.10103 0.00008 0.00000 0.00095 0.00094 -3.10009 D22 2.71910 0.00010 0.00000 0.00165 0.00162 2.72072 D23 -2.67440 -0.00025 0.00000 -0.01601 -0.01609 -2.69049 D24 1.45177 -0.00010 0.00000 -0.00911 -0.00909 1.44268 D25 0.92170 -0.00023 0.00000 -0.01352 -0.01369 0.90801 D26 0.43883 0.00214 0.00000 0.11427 0.11370 0.55253 D27 -3.10629 -0.00027 0.00000 -0.00760 -0.00736 -3.11365 D28 -1.30654 0.00118 0.00000 0.07085 0.07100 -1.23554 D29 -2.99101 0.00113 0.00000 0.06737 0.06692 -2.92409 D30 -0.25295 -0.00127 0.00000 -0.05450 -0.05413 -0.30708 D31 1.54681 0.00018 0.00000 0.02395 0.02422 1.57103 D32 1.29794 0.00109 0.00000 0.05419 0.05387 1.35181 D33 -2.24717 -0.00131 0.00000 -0.06767 -0.06719 -2.31436 D34 -0.44742 0.00014 0.00000 0.01078 0.01117 -0.43625 D35 1.65053 0.00106 0.00000 0.05533 0.05496 1.70549 D36 -1.89459 -0.00134 0.00000 -0.06654 -0.06610 -1.96069 D37 -0.09484 0.00011 0.00000 0.01191 0.01226 -0.08258 D38 1.62655 0.00045 0.00000 0.02328 0.02369 1.65024 D39 2.65273 0.00041 0.00000 0.02492 0.02510 2.67783 D40 2.13746 0.00050 0.00000 0.02078 0.02106 2.15852 D41 -2.50695 0.00029 0.00000 0.01898 0.01921 -2.48773 D42 -1.48077 0.00025 0.00000 0.02062 0.02063 -1.46014 D43 -1.99604 0.00034 0.00000 0.01648 0.01659 -1.97945 D44 2.05175 0.00007 0.00000 0.00368 0.00392 2.05567 D45 3.07793 0.00004 0.00000 0.00532 0.00533 3.08326 D46 2.56266 0.00013 0.00000 0.00119 0.00129 2.56395 D47 2.51287 0.00003 0.00000 0.00366 0.00377 2.51664 D48 -2.74414 0.00000 0.00000 0.00530 0.00518 -2.73895 D49 3.02378 0.00009 0.00000 0.00116 0.00114 3.02492 D50 2.44169 -0.00017 0.00000 -0.00965 -0.00969 2.43200 D51 -2.44000 0.00015 0.00000 0.00835 0.00841 -2.43159 D52 -3.13167 -0.00002 0.00000 -0.00288 -0.00289 -3.13456 D53 -3.13656 -0.00012 0.00000 -0.00498 -0.00495 -3.14151 D54 -1.73507 0.00020 0.00000 0.01302 0.01315 -1.72192 D55 -2.42673 0.00004 0.00000 0.00178 0.00185 -2.42488 D56 1.71844 -0.00024 0.00000 -0.00977 -0.00989 1.70855 D57 3.11994 0.00008 0.00000 0.00823 0.00821 3.12815 D58 2.42827 -0.00009 0.00000 -0.00301 -0.00309 2.42518 D59 2.50640 -0.00034 0.00000 -0.02190 -0.02211 2.48429 D60 1.47437 -0.00016 0.00000 -0.01936 -0.01920 1.45517 D61 2.01648 -0.00038 0.00000 -0.02078 -0.02093 1.99555 D62 -1.62557 -0.00053 0.00000 -0.02724 -0.02752 -1.65309 D63 -2.65760 -0.00035 0.00000 -0.02470 -0.02461 -2.68221 D64 -2.11549 -0.00058 0.00000 -0.02612 -0.02634 -2.14183 D65 -2.06486 -0.00013 0.00000 -0.00387 -0.00415 -2.06901 D66 -3.09689 0.00005 0.00000 -0.00134 -0.00123 -3.09812 D67 -2.55478 -0.00018 0.00000 -0.00276 -0.00296 -2.55774 D68 -2.52903 -0.00010 0.00000 -0.00226 -0.00243 -2.53146 D69 2.72213 0.00008 0.00000 0.00028 0.00048 2.72261 D70 -3.01895 -0.00014 0.00000 -0.00114 -0.00125 -3.02020 D71 -0.93146 0.00025 0.00000 0.01945 0.01905 -0.91242 D72 -2.03986 -0.00018 0.00000 -0.00501 -0.00483 -2.04469 D73 2.55931 0.00017 0.00000 0.00050 0.00073 2.56003 D74 3.02303 0.00010 0.00000 -0.00191 -0.00162 3.02141 D75 -1.97763 0.00022 0.00000 0.00521 0.00541 -1.97222 D76 2.14603 0.00044 0.00000 0.01451 0.01487 2.16089 D77 2.05183 0.00010 0.00000 0.00488 0.00509 2.05692 D78 2.51555 0.00004 0.00000 0.00247 0.00274 2.51829 D79 -2.48510 0.00015 0.00000 0.00959 0.00977 -2.47533 D80 1.63855 0.00037 0.00000 0.01888 0.01923 1.65778 D81 3.07825 0.00008 0.00000 0.00568 0.00572 3.08396 D82 -2.74122 0.00001 0.00000 0.00327 0.00337 -2.73785 D83 -1.45869 0.00013 0.00000 0.01038 0.01040 -1.44829 D84 2.66497 0.00034 0.00000 0.01968 0.01986 2.68483 D85 2.04913 -0.00007 0.00000 -0.00250 -0.00260 2.04653 D86 -0.43345 0.00012 0.00000 0.00677 0.00699 -0.42646 D87 -0.07983 0.00009 0.00000 0.00694 0.00717 -0.07266 D88 1.59558 0.00005 0.00000 0.00547 0.00559 1.60117 D89 -1.27083 0.00106 0.00000 0.05635 0.05628 -1.21455 D90 1.30308 0.00081 0.00000 0.04743 0.04726 1.35034 D91 1.65670 0.00078 0.00000 0.04760 0.04744 1.70414 D92 -2.95107 0.00074 0.00000 0.04612 0.04586 -2.90521 D93 0.46570 0.00175 0.00000 0.09701 0.09655 0.56225 D94 -2.29153 -0.00078 0.00000 -0.03818 -0.03798 -2.32950 D95 -1.93791 -0.00081 0.00000 -0.03801 -0.03779 -1.97570 D96 -0.26250 -0.00085 0.00000 -0.03949 -0.03937 -0.30188 D97 -3.12891 0.00015 0.00000 0.01140 0.01131 -3.11760 D98 0.41050 -0.00004 0.00000 -0.00241 -0.00248 0.40802 D99 -1.30245 -0.00094 0.00000 -0.05528 -0.05488 -1.35733 D100 2.26381 0.00099 0.00000 0.05282 0.05253 2.31634 D101 0.05405 -0.00001 0.00000 -0.00285 -0.00296 0.05109 D102 -1.65891 -0.00092 0.00000 -0.05572 -0.05536 -1.71426 D103 1.90736 0.00102 0.00000 0.05239 0.05205 1.95941 D104 1.25083 -0.00094 0.00000 -0.05110 -0.05095 1.19989 D105 -0.46212 -0.00185 0.00000 -0.10397 -0.10334 -0.56546 D106 3.10414 0.00008 0.00000 0.00414 0.00407 3.10821 D107 -1.61543 0.00005 0.00000 -0.00031 -0.00039 -1.61582 D108 2.95480 -0.00085 0.00000 -0.05318 -0.05279 2.90202 D109 0.23788 0.00108 0.00000 0.05492 0.05462 0.29250 Item Value Threshold Converged? Maximum Force 0.002137 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.085138 0.001800 NO RMS Displacement 0.011939 0.001200 NO Predicted change in Energy=-2.920377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549918 1.369759 -0.093232 2 1 0 0.257141 1.619390 0.569635 3 1 0 -0.256066 1.193731 -1.112736 4 6 0 -1.819523 1.853604 0.178092 5 1 0 -2.570319 1.778477 -0.588664 6 6 0 -2.231671 2.048637 1.486952 7 1 0 -1.504523 2.325671 2.227156 8 1 0 -3.228806 2.400185 1.682453 9 6 0 -2.435043 0.095921 2.109470 10 1 0 -3.237765 -0.140211 1.436251 11 1 0 -2.740835 0.253216 3.128192 12 6 0 -1.167409 -0.398479 1.843958 13 1 0 -0.425938 -0.349163 2.621633 14 6 0 -0.741509 -0.582397 0.537855 15 1 0 -1.459643 -0.854495 -0.212924 16 1 0 0.256205 -0.937710 0.350746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073802 0.000000 3 H 1.075511 1.809679 0.000000 4 C 1.385504 2.126193 2.132151 0.000000 5 H 2.120029 3.059656 2.443839 1.075757 0.000000 6 C 2.405442 2.686989 3.375242 1.386008 2.120342 7 H 2.685003 2.519855 3.740964 2.126202 3.060096 8 H 3.375097 3.741635 4.255091 2.132588 2.445015 9 C 3.166742 3.455416 4.041750 2.683008 3.182644 10 H 3.441489 4.007691 4.143340 2.751303 2.868297 11 H 4.052698 4.171392 5.004410 3.480395 4.021258 12 C 2.694562 2.779395 3.479615 2.876150 3.553159 13 H 3.215674 2.924465 4.044119 3.572836 4.408087 14 C 2.060556 2.417887 2.472800 2.688056 3.191758 15 H 2.406082 3.111246 2.540372 2.759748 2.882243 16 H 2.484223 2.566451 2.635762 3.482799 4.031055 6 7 8 9 10 6 C 0.000000 7 H 1.073962 0.000000 8 H 1.075214 1.809809 0.000000 9 C 2.059609 2.418989 2.474275 0.000000 10 H 2.409534 3.116125 2.552313 1.073939 0.000000 11 H 2.485248 2.575928 2.633961 1.075196 1.806762 12 C 2.692301 2.771548 3.479649 1.386298 2.125865 13 H 3.208990 2.910961 4.036959 2.120592 3.058621 14 C 3.169181 3.448593 4.048771 2.407934 2.689598 15 H 3.451635 4.008674 4.161170 2.692250 2.528181 16 H 4.049538 4.155807 5.006025 3.377028 3.744617 11 12 13 14 15 11 H 0.000000 12 C 2.132987 0.000000 13 H 2.445038 1.075635 0.000000 14 C 3.377189 1.386046 2.120405 0.000000 15 H 3.745870 2.126997 3.059187 1.073975 0.000000 16 H 4.256144 2.132400 2.443079 1.075496 1.807978 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 -0.990531 -1.210073 -0.257911 2 1 0 -0.830054 -1.270341 -1.317942 3 1 0 -1.282115 -2.135629 0.205822 4 6 0 -1.405435 -0.008874 0.293992 5 1 0 -1.762824 -0.008414 1.308647 6 6 0 -1.006965 1.195303 -0.264754 7 1 0 -0.841945 1.249477 -1.324578 8 1 0 -1.315915 2.119299 0.190074 9 6 0 0.984285 1.210428 0.261253 10 1 0 0.807499 1.264557 1.319158 11 1 0 1.290936 2.138681 -0.186361 12 6 0 1.411010 0.011534 -0.288639 13 1 0 1.795369 0.017696 -1.293238 14 6 0 1.005265 -1.197405 0.254465 15 1 0 0.831800 -1.263498 1.312276 16 1 0 1.321480 -2.117316 -0.204297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5940050 3.9755445 2.4596458 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 231.3228480152 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) = -231.618854732 A.U. after 13 cycles Convg = 0.2054D-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 -0.001119407 -0.004746518 0.000035455 2 1 0.000263731 0.000817088 -0.000975042 3 1 0.000453135 0.000967518 0.000194796 4 6 0.001402144 0.003350342 -0.000112143 5 1 0.000171086 0.000851024 -0.000149157 6 6 -0.001691313 -0.005174997 0.000705177 7 1 -0.000708676 0.001250807 -0.000243281 8 1 0.000336148 0.000836906 0.000149057 9 6 0.000776762 0.003994281 -0.000770092 10 1 -0.000238222 -0.000976140 0.000993939 11 1 -0.000078564 -0.000225326 0.000119304 12 6 -0.000634928 -0.002831272 0.000177568 13 1 -0.000025469 -0.000229597 0.000074451 14 6 0.000878119 0.003947809 -0.000621812 15 1 0.000534128 -0.001399035 0.000470305 16 1 -0.000318674 -0.000432891 -0.000048525 ------------------------------------------------------------------- Cartesian Forces: Max 0.005174997 RMS 0.001587432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000726160 RMS 0.000213567 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 --- -0.01991 0.00267 0.00495 0.00607 0.00757 Eigenvalues --- 0.00812 0.00890 0.00922 0.01063 0.01100 Eigenvalues --- 0.01136 0.01190 0.01203 0.01235 0.01424 Eigenvalues --- 0.01491 0.01638 0.01954 0.01969 0.02380 Eigenvalues --- 0.03157 0.03480 0.03584 0.04613 0.05588 Eigenvalues --- 0.05782 0.06323 0.06972 0.18323 0.23316 Eigenvalues --- 0.23729 0.26468 0.26651 0.27561 0.28608 Eigenvalues --- 0.29662 0.31725 0.32010 0.32131 0.33703 Eigenvalues --- 0.39043 0.39092 Eigenvectors required to have negative eigenvalues: R5 R20 R7 R22 R26 1 0.31794 -0.29749 0.20133 -0.18558 -0.17689 R9 R10 R24 R6 R21 1 0.16590 0.16541 -0.15626 0.15132 -0.14502 RFO step: Lambda0=1.041609164D-06 Lambda=-8.57981026D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00785260 RMS(Int)= 0.00018849 Iteration 2 RMS(Cart)= 0.00010883 RMS(Int)= 0.00014609 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02919 -0.00003 0.00000 0.00106 0.00108 2.03027 R2 2.03242 -0.00017 0.00000 0.00090 0.00103 2.03345 R3 2.61822 0.00029 0.00000 0.00717 0.00731 2.62553 R4 5.09198 -0.00001 0.00000 -0.02595 -0.02598 5.06601 R5 3.89389 -0.00057 0.00000 -0.06883 -0.06884 3.82505 R6 4.54684 -0.00019 0.00000 -0.02295 -0.02304 4.52380 R7 4.69450 -0.00028 0.00000 -0.04195 -0.04191 4.65259 R8 5.25229 0.00031 0.00000 -0.00053 -0.00046 5.25183 R9 4.56914 -0.00026 0.00000 -0.04461 -0.04457 4.52457 R10 4.67291 -0.00011 0.00000 -0.01960 -0.01968 4.65324 R11 2.03289 -0.00007 0.00000 0.00031 0.00031 2.03320 R12 2.61917 0.00030 0.00000 0.00533 0.00555 2.62472 R13 5.07015 0.00003 0.00000 -0.00953 -0.00974 5.06041 R14 5.19921 0.00051 0.00000 0.03731 0.03728 5.23649 R15 5.43514 0.00022 0.00000 0.01144 0.01136 5.44649 R16 5.07969 0.00001 0.00000 -0.01628 -0.01645 5.06324 R17 5.21517 0.00049 0.00000 0.03243 0.03245 5.24762 R18 2.02949 -0.00006 0.00000 0.00066 0.00068 2.03017 R19 2.03186 0.00005 0.00000 0.00113 0.00122 2.03309 R20 3.89210 -0.00070 0.00000 -0.06858 -0.06858 3.82351 R21 4.55336 -0.00028 0.00000 -0.03145 -0.03150 4.52186 R22 4.69644 -0.00031 0.00000 -0.04772 -0.04762 4.64882 R23 5.08771 -0.00007 0.00000 -0.02807 -0.02816 5.05955 R24 4.57123 -0.00032 0.00000 -0.04960 -0.04957 4.52166 R25 5.23747 0.00031 0.00000 -0.00136 -0.00131 5.23616 R26 4.67570 -0.00020 0.00000 -0.02798 -0.02804 4.64766 R27 2.02945 -0.00008 0.00000 0.00082 0.00092 2.03037 R28 2.03183 0.00020 0.00000 0.00071 0.00066 2.03249 R29 2.61972 0.00039 0.00000 0.00475 0.00489 2.62461 R30 2.03266 0.00003 0.00000 0.00032 0.00032 2.03297 R31 2.61925 0.00023 0.00000 0.00603 0.00614 2.62539 R32 2.02952 -0.00018 0.00000 0.00101 0.00119 2.03071 R33 2.03239 0.00000 0.00000 0.00063 0.00064 2.03303 A1 2.00189 -0.00021 0.00000 -0.01425 -0.01475 1.98714 A2 2.07904 -0.00014 0.00000 -0.00524 -0.00563 2.07341 A3 2.12914 0.00011 0.00000 0.01060 0.01050 2.13964 A4 1.43207 0.00013 0.00000 0.00441 0.00442 1.43649 A5 2.08651 0.00004 0.00000 -0.00804 -0.00875 2.07776 A6 2.26100 0.00033 0.00000 0.02772 0.02782 2.28882 A7 1.47550 0.00031 0.00000 0.02042 0.02057 1.49607 A8 1.49947 0.00022 0.00000 0.02168 0.02171 1.52118 A9 2.19781 0.00017 0.00000 0.02272 0.02268 2.22049 A10 0.85328 0.00000 0.00000 0.00456 0.00450 0.85779 A11 0.84510 0.00007 0.00000 0.00550 0.00549 0.85059 A12 0.75674 -0.00004 0.00000 0.00295 0.00285 0.75960 A13 2.06641 -0.00009 0.00000 -0.00254 -0.00231 2.06411 A14 2.10199 0.00010 0.00000 -0.00142 -0.00215 2.09984 A15 1.69352 -0.00003 0.00000 -0.01388 -0.01380 1.67972 A16 1.88477 -0.00014 0.00000 -0.01860 -0.01858 1.86619 A17 2.06619 -0.00010 0.00000 -0.00177 -0.00148 2.06471 A18 1.88307 0.00013 0.00000 0.02328 0.02309 1.90616 A19 1.48626 0.00018 0.00000 0.02496 0.02488 1.51114 A20 2.11342 0.00014 0.00000 0.02194 0.02181 2.13523 A21 1.88809 0.00014 0.00000 0.02096 0.02078 1.90888 A22 1.49221 0.00020 0.00000 0.02221 0.02218 1.51439 A23 1.69148 -0.00009 0.00000 -0.01412 -0.01411 1.67737 A24 1.88668 -0.00021 0.00000 -0.02122 -0.02125 1.86543 A25 0.92976 0.00012 0.00000 0.00379 0.00377 0.93353 A26 1.03451 0.00005 0.00000 0.00116 0.00109 1.03560 A27 0.77356 -0.00002 0.00000 -0.00331 -0.00335 0.77021 A28 1.03421 0.00006 0.00000 0.00198 0.00193 1.03614 A29 0.95317 0.00005 0.00000 0.00071 0.00067 0.95384 A30 0.77293 -0.00007 0.00000 -0.00328 -0.00335 0.76958 A31 2.07810 -0.00016 0.00000 -0.00388 -0.00425 2.07385 A32 2.08688 0.00005 0.00000 -0.00698 -0.00758 2.07930 A33 2.19309 0.00029 0.00000 0.02744 0.02741 2.22050 A34 2.00231 -0.00022 0.00000 -0.01468 -0.01509 1.98722 A35 2.13122 0.00019 0.00000 0.00843 0.00827 2.13949 A36 1.44034 0.00014 0.00000 -0.00166 -0.00168 1.43865 A37 1.48430 0.00024 0.00000 0.01278 0.01287 1.49717 A38 1.49686 0.00016 0.00000 0.01850 0.01845 1.51531 A39 2.26486 0.00032 0.00000 0.02256 0.02261 2.28746 A40 0.75552 0.00004 0.00000 0.00453 0.00446 0.75998 A41 0.85285 0.00006 0.00000 0.00572 0.00572 0.85857 A42 0.84568 0.00015 0.00000 0.00606 0.00610 0.85177 A43 0.85384 0.00003 0.00000 0.00484 0.00480 0.85864 A44 0.84899 0.00009 0.00000 0.00263 0.00255 0.85155 A45 2.28029 0.00016 0.00000 0.00806 0.00799 2.28829 A46 0.75739 -0.00001 0.00000 0.00315 0.00306 0.76045 A47 2.11846 0.00023 0.00000 0.02114 0.02105 2.13951 A48 1.49919 0.00010 0.00000 -0.00085 -0.00084 1.49835 A49 1.42709 0.00022 0.00000 0.01103 0.01111 1.43820 A50 1.50679 0.00008 0.00000 0.00918 0.00919 1.51598 A51 2.20486 0.00015 0.00000 0.01567 0.01556 2.22041 A52 1.99712 -0.00014 0.00000 -0.01056 -0.01094 1.98619 A53 2.07716 -0.00012 0.00000 -0.00359 -0.00397 2.07319 A54 2.08714 0.00000 0.00000 -0.00640 -0.00650 2.08064 A55 0.92579 0.00015 0.00000 0.00727 0.00719 0.93297 A56 1.02660 0.00011 0.00000 0.00872 0.00864 1.03525 A57 1.68425 -0.00004 0.00000 -0.00651 -0.00657 1.67768 A58 1.90892 0.00003 0.00000 0.00264 0.00261 1.91153 A59 0.77012 -0.00003 0.00000 -0.00067 -0.00074 0.76938 A60 1.02619 0.00012 0.00000 0.00846 0.00836 1.03455 A61 0.94238 0.00013 0.00000 0.01021 0.01013 0.95251 A62 1.87293 -0.00009 0.00000 -0.00809 -0.00816 1.86477 A63 1.51566 0.00005 0.00000 0.00182 0.00182 1.51747 A64 0.77113 -0.00003 0.00000 -0.00070 -0.00075 0.77037 A65 2.14022 -0.00001 0.00000 -0.00118 -0.00127 2.13896 A66 1.90360 0.00004 0.00000 0.00524 0.00521 1.90881 A67 1.68819 -0.00004 0.00000 -0.00945 -0.00948 1.67870 A68 1.50958 0.00007 0.00000 0.00426 0.00426 1.51384 A69 1.87348 -0.00009 0.00000 -0.00898 -0.00904 1.86445 A70 2.06633 -0.00005 0.00000 -0.00241 -0.00237 2.06396 A71 2.10456 0.00001 0.00000 -0.00288 -0.00328 2.10128 A72 2.06640 -0.00005 0.00000 -0.00250 -0.00250 2.06390 A73 0.75776 -0.00006 0.00000 0.00213 0.00200 0.75976 A74 0.85285 0.00003 0.00000 0.00535 0.00531 0.85816 A75 2.11306 0.00024 0.00000 0.02577 0.02577 2.13883 A76 1.49069 0.00012 0.00000 0.00577 0.00579 1.49648 A77 0.84795 0.00004 0.00000 0.00280 0.00269 0.85064 A78 2.20683 0.00012 0.00000 0.01522 0.01510 2.22194 A79 1.41681 0.00026 0.00000 0.01851 0.01864 1.43544 A80 1.50981 0.00011 0.00000 0.01108 0.01114 1.52095 A81 2.27594 0.00018 0.00000 0.01323 0.01322 2.28916 A82 2.07933 -0.00012 0.00000 -0.00595 -0.00647 2.07286 A83 2.08614 0.00000 0.00000 -0.00694 -0.00717 2.07896 A84 1.99873 -0.00017 0.00000 -0.01217 -0.01270 1.98602 D1 2.91793 -0.00040 0.00000 -0.04274 -0.04259 2.87534 D2 -0.55872 -0.00068 0.00000 -0.06220 -0.06205 -0.62077 D3 -1.36259 -0.00030 0.00000 -0.02483 -0.02477 -1.38736 D4 -1.71975 -0.00030 0.00000 -0.02440 -0.02431 -1.74407 D5 0.30075 0.00031 0.00000 0.01907 0.01897 0.31972 D6 3.10728 0.00003 0.00000 -0.00038 -0.00049 3.10679 D7 2.30342 0.00041 0.00000 0.03699 0.03679 2.34021 D8 1.94625 0.00041 0.00000 0.03742 0.03725 1.98350 D9 -1.58478 -0.00021 0.00000 -0.02450 -0.02459 -1.60937 D10 1.22175 -0.00049 0.00000 -0.04395 -0.04404 1.17771 D11 0.41789 -0.00011 0.00000 -0.00658 -0.00677 0.41112 D12 0.06072 -0.00011 0.00000 -0.00615 -0.00631 0.05441 D13 -2.55697 -0.00004 0.00000 0.00364 0.00358 -2.55340 D14 -3.01935 0.00003 0.00000 0.00552 0.00545 -3.01390 D15 -2.14737 -0.00017 0.00000 -0.00779 -0.00781 -2.15519 D16 1.98579 -0.00011 0.00000 -0.00283 -0.00286 1.98294 D17 -2.07124 -0.00006 0.00000 -0.00101 -0.00110 -2.07235 D18 -2.53362 0.00001 0.00000 0.00087 0.00077 -2.53285 D19 -1.66164 -0.00019 0.00000 -0.01244 -0.01249 -1.67414 D20 2.47152 -0.00013 0.00000 -0.00748 -0.00754 2.46399 D21 -3.10009 0.00002 0.00000 -0.00022 -0.00022 -3.10031 D22 2.72072 0.00009 0.00000 0.00166 0.00165 2.72237 D23 -2.69049 -0.00011 0.00000 -0.01166 -0.01161 -2.70210 D24 1.44268 -0.00005 0.00000 -0.00669 -0.00665 1.43603 D25 0.90801 -0.00006 0.00000 -0.00521 -0.00532 0.90270 D26 0.55253 0.00073 0.00000 0.06292 0.06284 0.61537 D27 -3.11365 -0.00005 0.00000 0.00520 0.00528 -3.10837 D28 -1.23554 0.00046 0.00000 0.04866 0.04886 -1.18668 D29 -2.92409 0.00045 0.00000 0.04333 0.04322 -2.88087 D30 -0.30708 -0.00033 0.00000 -0.01440 -0.01434 -0.32142 D31 1.57103 0.00018 0.00000 0.02906 0.02925 1.60027 D32 1.35181 0.00037 0.00000 0.02808 0.02806 1.37988 D33 -2.31436 -0.00040 0.00000 -0.02965 -0.02950 -2.34386 D34 -0.43625 0.00011 0.00000 0.01381 0.01409 -0.42217 D35 1.70549 0.00036 0.00000 0.02951 0.02940 1.73488 D36 -1.96069 -0.00042 0.00000 -0.02822 -0.02817 -1.98885 D37 -0.08258 0.00009 0.00000 0.01524 0.01542 -0.06716 D38 1.65024 0.00027 0.00000 0.01939 0.01946 1.66970 D39 2.67783 0.00019 0.00000 0.02015 0.02015 2.69797 D40 2.15852 0.00016 0.00000 0.00557 0.00562 2.16414 D41 -2.48773 0.00021 0.00000 0.01842 0.01855 -2.46918 D42 -1.46014 0.00013 0.00000 0.01918 0.01924 -1.44091 D43 -1.97945 0.00010 0.00000 0.00460 0.00471 -1.97474 D44 2.05567 0.00010 0.00000 0.00751 0.00757 2.06324 D45 3.08326 0.00002 0.00000 0.00827 0.00825 3.09151 D46 2.56395 -0.00001 0.00000 -0.00630 -0.00628 2.55767 D47 2.51664 0.00002 0.00000 0.00626 0.00625 2.52289 D48 -2.73895 -0.00006 0.00000 0.00703 0.00694 -2.73202 D49 3.02492 -0.00009 0.00000 -0.00755 -0.00759 3.01733 D50 2.43200 -0.00013 0.00000 -0.00935 -0.00939 2.42261 D51 -2.43159 0.00014 0.00000 0.00908 0.00908 -2.42252 D52 -3.13456 -0.00001 0.00000 -0.00335 -0.00336 -3.13791 D53 -3.14151 -0.00004 0.00000 -0.00245 -0.00244 3.13923 D54 -1.72192 0.00023 0.00000 0.01598 0.01602 -1.70589 D55 -2.42488 0.00008 0.00000 0.00355 0.00359 -2.42129 D56 1.70855 -0.00020 0.00000 -0.00954 -0.00960 1.69895 D57 3.12815 0.00007 0.00000 0.00889 0.00886 3.13701 D58 2.42518 -0.00008 0.00000 -0.00354 -0.00357 2.42161 D59 2.48429 -0.00021 0.00000 -0.01823 -0.01835 2.46593 D60 1.45517 -0.00008 0.00000 -0.01718 -0.01722 1.43796 D61 1.99555 -0.00013 0.00000 -0.01227 -0.01235 1.98320 D62 -1.65309 -0.00030 0.00000 -0.01935 -0.01936 -1.67245 D63 -2.68221 -0.00018 0.00000 -0.01830 -0.01822 -2.70043 D64 -2.14183 -0.00023 0.00000 -0.01339 -0.01335 -2.15518 D65 -2.06901 -0.00011 0.00000 -0.00269 -0.00278 -2.07179 D66 -3.09812 0.00001 0.00000 -0.00164 -0.00165 -3.09977 D67 -2.55774 -0.00004 0.00000 0.00327 0.00322 -2.55452 D68 -2.53146 -0.00005 0.00000 -0.00048 -0.00051 -2.53197 D69 2.72261 0.00008 0.00000 0.00057 0.00063 2.72324 D70 -3.02020 0.00002 0.00000 0.00548 0.00550 -3.01470 D71 -0.91242 0.00004 0.00000 0.00951 0.00946 -0.90295 D72 -2.04469 0.00006 0.00000 0.00659 0.00658 -2.03811 D73 2.56003 0.00006 0.00000 -0.00269 -0.00266 2.55737 D74 3.02141 0.00000 0.00000 -0.00450 -0.00445 3.01695 D75 -1.97222 0.00010 0.00000 -0.00146 -0.00142 -1.97364 D76 2.16089 0.00016 0.00000 0.00405 0.00413 2.16502 D77 2.05692 0.00008 0.00000 0.00774 0.00779 2.06471 D78 2.51829 0.00002 0.00000 0.00593 0.00600 2.52430 D79 -2.47533 0.00012 0.00000 0.00897 0.00904 -2.46629 D80 1.65778 0.00018 0.00000 0.01448 0.01459 1.67237 D81 3.08396 0.00004 0.00000 0.00833 0.00828 3.09225 D82 -2.73785 -0.00003 0.00000 0.00652 0.00649 -2.73135 D83 -1.44829 0.00008 0.00000 0.00956 0.00953 -1.43876 D84 2.68483 0.00013 0.00000 0.01508 0.01508 2.69990 D85 2.04653 -0.00006 0.00000 -0.00931 -0.00928 2.03725 D86 -0.42646 0.00000 0.00000 0.00668 0.00675 -0.41971 D87 -0.07266 0.00000 0.00000 0.00799 0.00803 -0.06463 D88 1.60117 -0.00001 0.00000 0.00462 0.00466 1.60583 D89 -1.21455 0.00028 0.00000 0.03194 0.03194 -1.18262 D90 1.35034 0.00031 0.00000 0.03068 0.03067 1.38102 D91 1.70414 0.00031 0.00000 0.03199 0.03195 1.73610 D92 -2.90521 0.00030 0.00000 0.02862 0.02858 -2.87663 D93 0.56225 0.00059 0.00000 0.05594 0.05586 0.61811 D94 -2.32950 -0.00025 0.00000 -0.01429 -0.01420 -2.34371 D95 -1.97570 -0.00025 0.00000 -0.01299 -0.01292 -1.98863 D96 -0.30188 -0.00026 0.00000 -0.01636 -0.01630 -0.31817 D97 -3.11760 0.00004 0.00000 0.01096 0.01098 -3.10662 D98 0.40802 0.00004 0.00000 0.00104 0.00103 0.40904 D99 -1.35733 -0.00032 0.00000 -0.03123 -0.03115 -1.38848 D100 2.31634 0.00031 0.00000 0.02405 0.02395 2.34028 D101 0.05109 0.00004 0.00000 0.00097 0.00096 0.05205 D102 -1.71426 -0.00031 0.00000 -0.03130 -0.03121 -1.74548 D103 1.95941 0.00031 0.00000 0.02398 0.02388 1.98329 D104 1.19989 -0.00027 0.00000 -0.02536 -0.02531 1.17458 D105 -0.56546 -0.00062 0.00000 -0.05763 -0.05748 -0.62295 D106 3.10821 0.00000 0.00000 -0.00235 -0.00239 3.10582 D107 -1.61582 0.00003 0.00000 0.00195 0.00194 -1.61388 D108 2.90202 -0.00033 0.00000 -0.03032 -0.03023 2.87178 D109 0.29250 0.00030 0.00000 0.02496 0.02487 0.31737 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.058462 0.001800 NO RMS Displacement 0.007845 0.001200 NO Predicted change in Energy=-4.652998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552296 1.349173 -0.091526 2 1 0 0.260603 1.608745 0.561236 3 1 0 -0.257092 1.197646 -1.115142 4 6 0 -1.816030 1.859992 0.177534 5 1 0 -2.561456 1.809414 -0.596666 6 6 0 -2.239741 2.027307 1.489646 7 1 0 -1.521126 2.320116 2.232627 8 1 0 -3.233312 2.395326 1.676352 9 6 0 -2.431781 0.110856 2.109443 10 1 0 -3.242101 -0.145169 1.452003 11 1 0 -2.732823 0.262308 3.130831 12 6 0 -1.168056 -0.400534 1.843967 13 1 0 -0.425747 -0.352858 2.621177 14 6 0 -0.738238 -0.567079 0.533370 15 1 0 -1.453149 -0.865510 -0.211354 16 1 0 0.256725 -0.933595 0.351338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074374 0.000000 3 H 1.076055 1.802013 0.000000 4 C 1.389371 2.126677 2.130727 0.000000 5 H 2.122196 3.056963 2.439912 1.075921 0.000000 6 C 2.409864 2.699789 3.377004 1.388943 2.122187 7 H 2.698712 2.544436 3.750370 2.126521 3.057451 8 H 3.377525 3.750951 4.252618 2.131132 2.441577 9 C 3.148040 3.448123 4.038358 2.677853 3.197646 10 H 3.442468 4.017289 4.159767 2.771032 2.912167 11 H 4.039747 4.168491 5.003238 3.480671 4.039448 12 C 2.680815 2.779149 3.484302 2.882160 3.575210 13 H 3.204947 2.926145 4.048776 3.577847 4.426194 14 C 2.024127 2.394300 2.462387 2.679352 3.201379 15 H 2.393891 3.107375 2.550294 2.776919 2.920964 16 H 2.462047 2.550993 2.637568 3.482908 4.045362 6 7 8 9 10 6 C 0.000000 7 H 1.074321 0.000000 8 H 1.075862 1.801854 0.000000 9 C 2.023317 2.392759 2.459435 0.000000 10 H 2.392863 3.106245 2.550397 1.074427 0.000000 11 H 2.460049 2.551383 2.629785 1.075545 1.801073 12 C 2.677399 2.770858 3.479973 1.388885 2.126149 13 H 3.199395 2.914725 4.040747 2.121575 3.056461 14 C 3.146397 3.440390 4.038272 2.410745 2.700226 15 H 3.446813 4.015704 4.167189 2.701316 2.546762 16 H 4.036710 4.157720 5.001773 3.377851 3.751647 11 12 13 14 15 11 H 0.000000 12 C 2.131637 0.000000 13 H 2.441470 1.075803 0.000000 14 C 3.378321 1.389296 2.121905 0.000000 15 H 3.752298 2.126458 3.056403 1.074603 0.000000 16 H 4.253605 2.131219 2.440326 1.075835 1.801368 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 -0.988945 -1.198121 -0.255665 2 1 0 -0.835666 -1.268956 -1.316688 3 1 0 -1.320607 -2.115612 0.198324 4 6 0 -1.413467 0.011526 0.279955 5 1 0 -1.801840 0.016138 1.283325 6 6 0 -0.968605 1.211654 -0.259445 7 1 0 -0.809226 1.275341 -1.319968 8 1 0 -1.284857 2.136847 0.189423 9 6 0 0.987197 1.197806 0.258687 10 1 0 0.828798 1.264806 1.319260 11 1 0 1.317368 2.117923 -0.189831 12 6 0 1.413930 -0.009666 -0.278818 13 1 0 1.806016 -0.010966 -1.280625 14 6 0 0.969631 -1.212872 0.255071 15 1 0 0.814648 -1.281915 1.316195 16 1 0 1.286920 -2.135566 -0.198125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5954062 4.0244472 2.4706407 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 231.7153794982 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) = -231.619310131 A.U. after 12 cycles Convg = 0.6438D-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 0.000022460 -0.000221100 0.000020134 2 1 -0.000030098 0.000014480 -0.000177172 3 1 -0.000026984 -0.000230028 0.000107768 4 6 0.000455771 -0.000265686 0.000358681 5 1 0.000078765 0.000215944 0.000068656 6 6 -0.000176891 -0.000084335 0.000254141 7 1 -0.000145678 0.000247530 -0.000117899 8 1 -0.000099309 -0.000096908 -0.000033000 9 6 -0.000398172 0.000066870 -0.000590901 10 1 0.000035208 -0.000070093 0.000213619 11 1 0.000176944 0.000103402 0.000322398 12 6 0.000119925 0.000158124 -0.000173635 13 1 -0.000002936 -0.000044474 0.000028004 14 6 -0.000402402 0.000013014 -0.000486306 15 1 0.000237144 0.000037311 0.000123966 16 1 0.000156255 0.000155949 0.000081544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590901 RMS 0.000211196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000230375 RMS 0.000046276 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01983 0.00265 0.00505 0.00633 0.00755 Eigenvalues --- 0.00809 0.00827 0.00920 0.01059 0.01095 Eigenvalues --- 0.01122 0.01186 0.01197 0.01232 0.01428 Eigenvalues --- 0.01532 0.01633 0.01946 0.01966 0.02389 Eigenvalues --- 0.03136 0.03464 0.03560 0.04585 0.05511 Eigenvalues --- 0.05726 0.06260 0.06864 0.18219 0.23268 Eigenvalues --- 0.23647 0.26416 0.26577 0.27354 0.28532 Eigenvalues --- 0.29540 0.31645 0.31883 0.32002 0.33632 Eigenvalues --- 0.39042 0.39089 Eigenvectors required to have negative eigenvalues: R5 R20 R7 R22 R26 1 0.31933 -0.29851 0.20161 -0.18536 -0.17707 R9 R10 R24 R6 R21 1 0.16619 0.16612 -0.15634 0.15233 -0.14598 RFO step: Lambda0=2.859005296D-09 Lambda=-1.98948987D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185041 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03027 -0.00008 0.00000 -0.00003 -0.00003 2.03024 R2 2.03345 -0.00001 0.00000 -0.00030 -0.00030 2.03315 R3 2.62553 0.00002 0.00000 -0.00002 -0.00002 2.62551 R4 5.06601 -0.00006 0.00000 -0.00558 -0.00558 5.06043 R5 3.82505 -0.00006 0.00000 -0.00543 -0.00543 3.81962 R6 4.52380 -0.00006 0.00000 -0.00204 -0.00204 4.52176 R7 4.65259 -0.00005 0.00000 -0.00709 -0.00709 4.64551 R8 5.25183 -0.00001 0.00000 -0.00113 -0.00113 5.25070 R9 4.52457 -0.00001 0.00000 -0.00208 -0.00208 4.52249 R10 4.65324 -0.00013 0.00000 -0.00845 -0.00845 4.64479 R11 2.03320 -0.00011 0.00000 -0.00008 -0.00008 2.03311 R12 2.62472 0.00007 0.00000 0.00005 0.00005 2.62478 R13 5.06041 -0.00007 0.00000 -0.00305 -0.00305 5.05735 R14 5.23649 0.00004 0.00000 0.00816 0.00815 5.24464 R15 5.44649 -0.00013 0.00000 -0.00537 -0.00538 5.44112 R16 5.06324 -0.00005 0.00000 -0.00365 -0.00365 5.05959 R17 5.24762 0.00002 0.00000 0.00171 0.00171 5.24933 R18 2.03017 -0.00010 0.00000 0.00015 0.00015 2.03033 R19 2.03309 0.00005 0.00000 0.00017 0.00018 2.03326 R20 3.82351 -0.00005 0.00000 -0.00491 -0.00491 3.81861 R21 4.52186 0.00000 0.00000 0.00011 0.00011 4.52196 R22 4.64882 0.00003 0.00000 -0.00401 -0.00401 4.64481 R23 5.05955 0.00001 0.00000 -0.00127 -0.00128 5.05827 R24 4.52166 0.00004 0.00000 0.00187 0.00187 4.52353 R25 5.23616 0.00008 0.00000 0.01034 0.01034 5.24650 R26 4.64766 -0.00003 0.00000 -0.00259 -0.00259 4.64507 R27 2.03037 -0.00014 0.00000 -0.00011 -0.00010 2.03027 R28 2.03249 0.00023 0.00000 0.00067 0.00068 2.03316 R29 2.62461 0.00012 0.00000 0.00085 0.00086 2.62547 R30 2.03297 0.00002 0.00000 0.00009 0.00009 2.03306 R31 2.62539 0.00007 0.00000 0.00022 0.00022 2.62561 R32 2.03071 -0.00018 0.00000 -0.00036 -0.00036 2.03035 R33 2.03303 0.00009 0.00000 0.00013 0.00013 2.03316 A1 1.98714 -0.00002 0.00000 -0.00112 -0.00112 1.98601 A2 2.07341 -0.00002 0.00000 0.00076 0.00076 2.07417 A3 2.13964 0.00001 0.00000 0.00139 0.00138 2.14102 A4 1.43649 0.00001 0.00000 -0.00041 -0.00041 1.43608 A5 2.07776 0.00004 0.00000 0.00027 0.00027 2.07803 A6 2.28882 -0.00002 0.00000 -0.00130 -0.00130 2.28752 A7 1.49607 -0.00002 0.00000 -0.00301 -0.00301 1.49307 A8 1.52118 -0.00005 0.00000 -0.00133 -0.00133 1.51984 A9 2.22049 0.00002 0.00000 0.00136 0.00136 2.22185 A10 0.85779 0.00000 0.00000 0.00123 0.00124 0.85902 A11 0.85059 0.00004 0.00000 0.00090 0.00090 0.85149 A12 0.75960 -0.00001 0.00000 0.00073 0.00073 0.76032 A13 2.06411 -0.00003 0.00000 -0.00124 -0.00124 2.06287 A14 2.09984 0.00009 0.00000 0.00314 0.00313 2.10297 A15 1.67972 0.00005 0.00000 0.00031 0.00032 1.68004 A16 1.86619 0.00002 0.00000 0.00032 0.00032 1.86651 A17 2.06471 -0.00005 0.00000 -0.00182 -0.00182 2.06289 A18 1.90616 -0.00002 0.00000 0.00202 0.00202 1.90817 A19 1.51114 0.00001 0.00000 0.00240 0.00240 1.51354 A20 2.13523 0.00001 0.00000 0.00152 0.00152 2.13675 A21 1.90888 -0.00001 0.00000 0.00054 0.00054 1.90942 A22 1.51439 0.00003 0.00000 0.00064 0.00064 1.51503 A23 1.67737 0.00007 0.00000 0.00185 0.00185 1.67922 A24 1.86543 0.00004 0.00000 0.00117 0.00117 1.86660 A25 0.93353 0.00005 0.00000 0.00132 0.00133 0.93486 A26 1.03560 0.00003 0.00000 0.00183 0.00183 1.03743 A27 0.77021 0.00001 0.00000 0.00024 0.00024 0.77045 A28 1.03614 0.00003 0.00000 0.00127 0.00127 1.03741 A29 0.95384 0.00004 0.00000 0.00222 0.00222 0.95606 A30 0.76958 0.00000 0.00000 0.00070 0.00070 0.77028 A31 2.07385 -0.00008 0.00000 -0.00061 -0.00061 2.07324 A32 2.07930 0.00004 0.00000 -0.00083 -0.00083 2.07847 A33 2.22050 0.00001 0.00000 0.00105 0.00103 2.22153 A34 1.98722 0.00001 0.00000 -0.00145 -0.00146 1.98576 A35 2.13949 0.00004 0.00000 0.00292 0.00291 2.14239 A36 1.43865 0.00004 0.00000 0.00006 0.00007 1.43872 A37 1.49717 0.00000 0.00000 -0.00174 -0.00173 1.49544 A38 1.51531 -0.00002 0.00000 0.00354 0.00355 1.51886 A39 2.28746 0.00002 0.00000 0.00114 0.00113 2.28859 A40 0.75998 0.00002 0.00000 0.00039 0.00039 0.76036 A41 0.85857 0.00000 0.00000 0.00053 0.00053 0.85910 A42 0.85177 0.00006 0.00000 0.00007 0.00007 0.85184 A43 0.85864 -0.00002 0.00000 0.00011 0.00012 0.85876 A44 0.85155 0.00005 0.00000 0.00036 0.00036 0.85191 A45 2.28829 -0.00001 0.00000 0.00017 0.00016 2.28845 A46 0.76045 -0.00001 0.00000 -0.00022 -0.00022 0.76023 A47 2.13951 0.00004 0.00000 0.00179 0.00177 2.14128 A48 1.49835 -0.00002 0.00000 -0.00285 -0.00284 1.49552 A49 1.43820 0.00005 0.00000 -0.00039 -0.00039 1.43782 A50 1.51598 -0.00003 0.00000 0.00277 0.00277 1.51876 A51 2.22041 0.00000 0.00000 0.00136 0.00135 2.22176 A52 1.98619 0.00001 0.00000 -0.00037 -0.00037 1.98581 A53 2.07319 0.00000 0.00000 0.00083 0.00083 2.07402 A54 2.08064 -0.00002 0.00000 -0.00257 -0.00257 2.07807 A55 0.93297 0.00005 0.00000 0.00160 0.00160 0.93457 A56 1.03525 0.00002 0.00000 0.00144 0.00143 1.03668 A57 1.67768 0.00002 0.00000 0.00113 0.00113 1.67880 A58 1.91153 -0.00001 0.00000 -0.00154 -0.00155 1.90998 A59 0.76938 0.00000 0.00000 0.00070 0.00070 0.77008 A60 1.03455 0.00004 0.00000 0.00237 0.00237 1.03692 A61 0.95251 0.00003 0.00000 0.00262 0.00262 0.95513 A62 1.86477 0.00002 0.00000 0.00109 0.00109 1.86586 A63 1.51747 0.00000 0.00000 -0.00174 -0.00174 1.51573 A64 0.77037 -0.00002 0.00000 -0.00034 -0.00035 0.77002 A65 2.13896 -0.00002 0.00000 -0.00148 -0.00148 2.13747 A66 1.90881 -0.00002 0.00000 -0.00006 -0.00006 1.90874 A67 1.67870 0.00004 0.00000 0.00085 0.00085 1.67955 A68 1.51384 0.00001 0.00000 0.00041 0.00042 1.51426 A69 1.86445 0.00002 0.00000 0.00108 0.00108 1.86552 A70 2.06396 0.00000 0.00000 -0.00109 -0.00109 2.06287 A71 2.10128 0.00001 0.00000 0.00156 0.00156 2.10284 A72 2.06390 0.00000 0.00000 -0.00094 -0.00094 2.06296 A73 0.75976 -0.00001 0.00000 0.00061 0.00061 0.76037 A74 0.85816 -0.00001 0.00000 0.00078 0.00078 0.85895 A75 2.13883 0.00003 0.00000 0.00161 0.00160 2.14043 A76 1.49648 -0.00003 0.00000 -0.00284 -0.00284 1.49364 A77 0.85064 0.00003 0.00000 0.00105 0.00105 0.85169 A78 2.22194 -0.00002 0.00000 0.00042 0.00042 2.22235 A79 1.43544 0.00003 0.00000 0.00005 0.00005 1.43549 A80 1.52095 -0.00003 0.00000 -0.00076 -0.00076 1.52019 A81 2.28916 -0.00002 0.00000 -0.00108 -0.00108 2.28808 A82 2.07286 0.00001 0.00000 0.00162 0.00162 2.07448 A83 2.07896 -0.00001 0.00000 -0.00123 -0.00123 2.07773 A84 1.98602 0.00000 0.00000 -0.00024 -0.00024 1.98579 D1 2.87534 -0.00005 0.00000 -0.00399 -0.00399 2.87135 D2 -0.62077 -0.00003 0.00000 -0.00412 -0.00413 -0.62490 D3 -1.38736 -0.00005 0.00000 -0.00184 -0.00184 -1.38920 D4 -1.74407 -0.00003 0.00000 -0.00139 -0.00139 -1.74546 D5 0.31972 -0.00005 0.00000 -0.00346 -0.00346 0.31626 D6 3.10679 -0.00003 0.00000 -0.00359 -0.00360 3.10319 D7 2.34021 -0.00004 0.00000 -0.00131 -0.00131 2.33889 D8 1.98350 -0.00003 0.00000 -0.00086 -0.00086 1.98264 D9 -1.60937 -0.00004 0.00000 -0.00289 -0.00289 -1.61226 D10 1.17771 -0.00002 0.00000 -0.00303 -0.00303 1.17467 D11 0.41112 -0.00003 0.00000 -0.00074 -0.00075 0.41037 D12 0.05441 -0.00002 0.00000 -0.00029 -0.00029 0.05412 D13 -2.55340 0.00000 0.00000 0.00241 0.00241 -2.55099 D14 -3.01390 0.00004 0.00000 0.00348 0.00348 -3.01042 D15 -2.15519 0.00001 0.00000 -0.00016 -0.00016 -2.15535 D16 1.98294 0.00001 0.00000 0.00106 0.00106 1.98399 D17 -2.07235 -0.00004 0.00000 0.00004 0.00004 -2.07231 D18 -2.53285 -0.00001 0.00000 0.00111 0.00111 -2.53174 D19 -1.67414 -0.00003 0.00000 -0.00253 -0.00253 -1.67667 D20 2.46399 -0.00004 0.00000 -0.00131 -0.00131 2.46267 D21 -3.10031 -0.00001 0.00000 0.00006 0.00006 -3.10024 D22 2.72237 0.00002 0.00000 0.00114 0.00114 2.72351 D23 -2.70210 -0.00001 0.00000 -0.00251 -0.00251 -2.70460 D24 1.43603 -0.00001 0.00000 -0.00129 -0.00129 1.43474 D25 0.90270 0.00000 0.00000 0.00065 0.00065 0.90335 D26 0.61537 0.00005 0.00000 0.00860 0.00860 0.62397 D27 -3.10837 0.00002 0.00000 0.00279 0.00280 -3.10557 D28 -1.18668 0.00005 0.00000 0.00828 0.00829 -1.17839 D29 -2.88087 0.00007 0.00000 0.00859 0.00858 -2.87229 D30 -0.32142 0.00005 0.00000 0.00277 0.00277 -0.31865 D31 1.60027 0.00007 0.00000 0.00826 0.00826 1.60854 D32 1.37988 0.00006 0.00000 0.00742 0.00743 1.38730 D33 -2.34386 0.00003 0.00000 0.00161 0.00162 -2.34224 D34 -0.42217 0.00006 0.00000 0.00710 0.00711 -0.41506 D35 1.73488 0.00004 0.00000 0.00780 0.00780 1.74269 D36 -1.98885 0.00001 0.00000 0.00199 0.00200 -1.98686 D37 -0.06716 0.00004 0.00000 0.00748 0.00749 -0.05967 D38 1.66970 0.00007 0.00000 0.00541 0.00541 1.67511 D39 2.69797 0.00005 0.00000 0.00487 0.00486 2.70284 D40 2.16414 -0.00004 0.00000 -0.00530 -0.00530 2.15883 D41 -2.46918 0.00006 0.00000 0.00489 0.00490 -2.46428 D42 -1.44091 0.00004 0.00000 0.00435 0.00435 -1.43655 D43 -1.97474 -0.00005 0.00000 -0.00582 -0.00581 -1.98056 D44 2.06324 0.00005 0.00000 0.00531 0.00531 2.06854 D45 3.09151 0.00003 0.00000 0.00477 0.00477 3.09627 D46 2.55767 -0.00006 0.00000 -0.00540 -0.00540 2.55227 D47 2.52289 0.00000 0.00000 0.00455 0.00454 2.52744 D48 -2.73202 -0.00002 0.00000 0.00401 0.00400 -2.72802 D49 3.01733 -0.00011 0.00000 -0.00616 -0.00617 3.01117 D50 2.42261 -0.00003 0.00000 -0.00227 -0.00227 2.42034 D51 -2.42252 0.00004 0.00000 0.00186 0.00186 -2.42066 D52 -3.13791 0.00001 0.00000 -0.00188 -0.00188 -3.13979 D53 3.13923 -0.00001 0.00000 0.00098 0.00098 3.14021 D54 -1.70589 0.00006 0.00000 0.00510 0.00510 -1.70079 D55 -2.42129 0.00003 0.00000 0.00137 0.00137 -2.41992 D56 1.69895 -0.00007 0.00000 -0.00194 -0.00194 1.69701 D57 3.13701 0.00001 0.00000 0.00219 0.00219 3.13920 D58 2.42161 -0.00003 0.00000 -0.00155 -0.00155 2.42006 D59 2.46593 -0.00004 0.00000 -0.00291 -0.00291 2.46303 D60 1.43796 -0.00002 0.00000 -0.00287 -0.00287 1.43509 D61 1.98320 0.00004 0.00000 0.00121 0.00121 1.98441 D62 -1.67245 -0.00007 0.00000 -0.00385 -0.00384 -1.67629 D63 -2.70043 -0.00005 0.00000 -0.00381 -0.00380 -2.70423 D64 -2.15518 0.00002 0.00000 0.00027 0.00027 -2.15491 D65 -2.07179 -0.00004 0.00000 -0.00043 -0.00043 -2.07222 D66 -3.09977 -0.00002 0.00000 -0.00039 -0.00039 -3.10016 D67 -2.55452 0.00004 0.00000 0.00369 0.00369 -2.55083 D68 -2.53197 0.00000 0.00000 0.00047 0.00047 -2.53150 D69 2.72324 0.00002 0.00000 0.00051 0.00051 2.72375 D70 -3.01470 0.00008 0.00000 0.00459 0.00459 -3.01011 D71 -0.90295 -0.00003 0.00000 -0.00085 -0.00085 -0.90380 D72 -2.03811 0.00007 0.00000 0.00632 0.00632 -2.03179 D73 2.55737 -0.00003 0.00000 -0.00433 -0.00433 2.55304 D74 3.01695 -0.00006 0.00000 -0.00497 -0.00497 3.01198 D75 -1.97364 -0.00003 0.00000 -0.00589 -0.00589 -1.97953 D76 2.16502 -0.00005 0.00000 -0.00523 -0.00523 2.15980 D77 2.06471 0.00003 0.00000 0.00422 0.00422 2.06893 D78 2.52430 0.00000 0.00000 0.00358 0.00358 2.52788 D79 -2.46629 0.00004 0.00000 0.00266 0.00266 -2.46363 D80 1.67237 0.00002 0.00000 0.00332 0.00332 1.67569 D81 3.09225 0.00003 0.00000 0.00447 0.00447 3.09672 D82 -2.73135 0.00000 0.00000 0.00383 0.00383 -2.72753 D83 -1.43876 0.00004 0.00000 0.00291 0.00291 -1.43585 D84 2.69990 0.00002 0.00000 0.00357 0.00357 2.70348 D85 2.03725 0.00001 0.00000 -0.00483 -0.00483 2.03242 D86 -0.41971 -0.00002 0.00000 0.00475 0.00475 -0.41496 D87 -0.06463 -0.00003 0.00000 0.00505 0.00506 -0.05957 D88 1.60583 -0.00002 0.00000 0.00321 0.00321 1.60904 D89 -1.18262 -0.00004 0.00000 0.00491 0.00491 -1.17770 D90 1.38102 0.00005 0.00000 0.00593 0.00594 1.38696 D91 1.73610 0.00003 0.00000 0.00624 0.00625 1.74234 D92 -2.87663 0.00004 0.00000 0.00440 0.00440 -2.87223 D93 0.61811 0.00002 0.00000 0.00610 0.00610 0.62421 D94 -2.34371 0.00003 0.00000 0.00193 0.00194 -2.34177 D95 -1.98863 0.00002 0.00000 0.00224 0.00224 -1.98639 D96 -0.31817 0.00003 0.00000 0.00040 0.00040 -0.31777 D97 -3.10662 0.00001 0.00000 0.00210 0.00210 -3.10452 D98 0.40904 0.00003 0.00000 0.00113 0.00113 0.41017 D99 -1.38848 -0.00002 0.00000 -0.00073 -0.00073 -1.38921 D100 2.34028 -0.00004 0.00000 -0.00093 -0.00093 2.33935 D101 0.05205 0.00005 0.00000 0.00178 0.00178 0.05383 D102 -1.74548 0.00000 0.00000 -0.00008 -0.00007 -1.74555 D103 1.98329 -0.00002 0.00000 -0.00028 -0.00028 1.98302 D104 1.17458 0.00004 0.00000 -0.00072 -0.00072 1.17386 D105 -0.62295 -0.00001 0.00000 -0.00257 -0.00257 -0.62552 D106 3.10582 -0.00003 0.00000 -0.00278 -0.00278 3.10305 D107 -1.61388 0.00002 0.00000 0.00101 0.00101 -1.61286 D108 2.87178 -0.00002 0.00000 -0.00085 -0.00085 2.87094 D109 0.31737 -0.00004 0.00000 -0.00105 -0.00105 0.31632 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.009622 0.001800 NO RMS Displacement 0.001850 0.001200 NO Predicted change in Energy=-9.970454D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551182 1.347381 -0.090386 2 1 0 0.263210 1.606393 0.560708 3 1 0 -0.256864 1.194676 -1.113915 4 6 0 -1.814049 1.859913 0.179437 5 1 0 -2.558370 1.812019 -0.595938 6 6 0 -2.241816 2.026256 1.490387 7 1 0 -1.526218 2.324495 2.234236 8 1 0 -3.236440 2.393540 1.673439 9 6 0 -2.431926 0.112204 2.109719 10 1 0 -3.245044 -0.145947 1.456668 11 1 0 -2.728477 0.263581 3.132808 12 6 0 -1.168771 -0.400638 1.841958 13 1 0 -0.425754 -0.353031 2.618559 14 6 0 -0.738796 -0.566740 0.531233 15 1 0 -1.452033 -0.865897 -0.214530 16 1 0 0.256907 -0.932065 0.350454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074358 0.000000 3 H 1.075897 1.801208 0.000000 4 C 1.389362 2.127122 2.130757 0.000000 5 H 2.121385 3.056375 2.438512 1.075878 0.000000 6 C 2.412044 2.704763 3.378453 1.388972 2.121050 7 H 2.703575 2.553120 3.754713 2.126237 3.055790 8 H 3.378778 3.755705 4.252586 2.130726 2.438855 9 C 3.146954 3.449027 4.036639 2.676237 3.197801 10 H 3.446781 4.022597 4.163459 2.775345 2.918619 11 H 4.037848 4.167617 5.001047 3.479490 4.041057 12 C 2.677862 2.778551 3.480487 2.879315 3.573538 13 H 3.200862 2.923827 4.044167 3.574046 4.423627 14 C 2.021254 2.393197 2.457918 2.677420 3.199978 15 H 2.392811 3.107293 2.546229 2.777824 2.922445 16 H 2.458297 2.547158 2.632749 3.480409 4.043691 6 7 8 9 10 6 C 0.000000 7 H 1.074402 0.000000 8 H 1.075956 1.801144 0.000000 9 C 2.020719 2.393750 2.458063 0.000000 10 H 2.392920 3.108385 2.548736 1.074374 0.000000 11 H 2.457928 2.549554 2.631446 1.075904 1.801111 12 C 2.676722 2.776329 3.480098 1.389339 2.127023 13 H 3.198728 2.920252 4.041888 2.121341 3.056350 14 C 3.146851 3.446664 4.038083 2.412316 2.704584 15 H 3.448920 4.022507 4.168029 2.705366 2.554628 16 H 4.036672 4.163334 5.001340 3.378658 3.755709 11 12 13 14 15 11 H 0.000000 12 C 2.130766 0.000000 13 H 2.438687 1.075848 0.000000 14 C 3.378824 1.389413 2.121461 0.000000 15 H 3.756289 2.127404 3.056579 1.074414 0.000000 16 H 4.252479 2.130623 2.438361 1.075903 1.801127 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 -0.977147 -1.206723 -0.255892 2 1 0 -0.824160 -1.278572 -1.316871 3 1 0 -1.299961 -2.126570 0.199330 4 6 0 -1.412302 -0.000242 0.278311 5 1 0 -1.802840 0.000369 1.280804 6 6 0 -0.977734 1.205321 -0.257423 7 1 0 -0.824212 1.274547 -1.318544 8 1 0 -1.302452 2.126014 0.194866 9 6 0 0.976309 1.206549 0.257381 10 1 0 0.821757 1.276466 1.318280 11 1 0 1.299880 2.127301 -0.195484 12 6 0 1.412735 0.001131 -0.278121 13 1 0 1.803987 0.002157 -1.280304 14 6 0 0.978259 -1.205766 0.255825 15 1 0 0.824851 -1.278159 1.316763 16 1 0 1.302429 -2.125175 -0.199331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908340 4.0323038 2.4713809 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 231.7457558879 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) = -231.619320905 A.U. after 11 cycles Convg = 0.7050D-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 0.000011508 0.000070144 0.000243891 2 1 -0.000052748 -0.000067022 -0.000015586 3 1 -0.000089609 -0.000024392 -0.000079066 4 6 0.000062090 -0.000118116 -0.000442386 5 1 0.000022620 0.000032392 -0.000014938 6 6 0.000188748 0.000132890 0.000406246 7 1 -0.000104313 -0.000112663 0.000037968 8 1 -0.000074703 -0.000112363 -0.000112338 9 6 -0.000104448 -0.000042888 -0.000180026 10 1 0.000051548 0.000060422 0.000037165 11 1 0.000107315 0.000060177 0.000083025 12 6 0.000087475 0.000069033 -0.000110446 13 1 0.000000441 -0.000031828 0.000002441 14 6 -0.000249727 -0.000039848 -0.000008437 15 1 0.000047340 0.000076916 0.000086161 16 1 0.000096463 0.000047148 0.000066325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442386 RMS 0.000126855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163308 RMS 0.000026784 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01989 0.00173 0.00458 0.00576 0.00728 Eigenvalues --- 0.00803 0.00813 0.00923 0.01058 0.01099 Eigenvalues --- 0.01168 0.01196 0.01216 0.01238 0.01431 Eigenvalues --- 0.01531 0.01629 0.01944 0.01962 0.02403 Eigenvalues --- 0.03137 0.03465 0.03563 0.04607 0.05533 Eigenvalues --- 0.05721 0.06257 0.06866 0.18204 0.23265 Eigenvalues --- 0.23637 0.26412 0.26562 0.27346 0.28525 Eigenvalues --- 0.29524 0.31648 0.31873 0.32001 0.33625 Eigenvalues --- 0.39042 0.39089 Eigenvectors required to have negative eigenvalues: R5 R20 R7 R22 R26 1 0.31372 -0.30345 0.19498 -0.18950 -0.18008 R9 R10 R24 R6 R21 1 0.16273 0.15997 -0.15834 0.15014 -0.14776 RFO step: Lambda0=1.378037876D-07 Lambda=-6.89482149D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00215448 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03024 -0.00004 0.00000 -0.00027 -0.00027 2.02997 R2 2.03315 0.00004 0.00000 0.00032 0.00032 2.03347 R3 2.62551 -0.00009 0.00000 0.00016 0.00016 2.62568 R4 5.06043 -0.00003 0.00000 -0.00576 -0.00576 5.05467 R5 3.81962 0.00001 0.00000 -0.00527 -0.00527 3.81435 R6 4.52176 -0.00003 0.00000 -0.00347 -0.00347 4.51829 R7 4.64551 0.00001 0.00000 -0.00651 -0.00651 4.63899 R8 5.25070 -0.00003 0.00000 -0.00915 -0.00915 5.24155 R9 4.52249 -0.00002 0.00000 -0.00650 -0.00650 4.51599 R10 4.64479 0.00002 0.00000 -0.00344 -0.00344 4.64135 R11 2.03311 -0.00001 0.00000 -0.00006 -0.00006 2.03306 R12 2.62478 0.00016 0.00000 0.00166 0.00167 2.62645 R13 5.05735 0.00004 0.00000 0.00266 0.00265 5.06001 R14 5.24464 0.00001 0.00000 0.00637 0.00638 5.25102 R15 5.44112 0.00003 0.00000 -0.00053 -0.00053 5.44058 R16 5.05959 -0.00004 0.00000 -0.00247 -0.00247 5.05712 R17 5.24933 -0.00006 0.00000 -0.00304 -0.00304 5.24629 R18 2.03033 -0.00004 0.00000 -0.00049 -0.00048 2.02985 R19 2.03326 0.00002 0.00000 -0.00001 -0.00001 2.03326 R20 3.81861 -0.00002 0.00000 -0.00376 -0.00376 3.81484 R21 4.52196 -0.00003 0.00000 -0.00546 -0.00546 4.51650 R22 4.64481 -0.00002 0.00000 -0.00406 -0.00406 4.64075 R23 5.05827 -0.00001 0.00000 -0.00183 -0.00185 5.05643 R24 4.52353 -0.00005 0.00000 -0.01193 -0.01193 4.51160 R25 5.24650 -0.00001 0.00000 -0.00337 -0.00336 5.24314 R26 4.64507 -0.00002 0.00000 -0.00339 -0.00339 4.64167 R27 2.03027 -0.00004 0.00000 -0.00053 -0.00053 2.02974 R28 2.03316 0.00007 0.00000 0.00002 0.00002 2.03319 R29 2.62547 -0.00003 0.00000 0.00027 0.00028 2.62575 R30 2.03306 0.00000 0.00000 0.00005 0.00005 2.03311 R31 2.62561 -0.00010 0.00000 -0.00023 -0.00023 2.62538 R32 2.03035 -0.00007 0.00000 -0.00056 -0.00056 2.02979 R33 2.03316 0.00004 0.00000 0.00015 0.00015 2.03331 A1 1.98601 0.00001 0.00000 0.00064 0.00064 1.98666 A2 2.07417 0.00004 0.00000 0.00147 0.00147 2.07564 A3 2.14102 -0.00002 0.00000 -0.00072 -0.00072 2.14031 A4 1.43608 -0.00002 0.00000 -0.00144 -0.00144 1.43464 A5 2.07803 -0.00005 0.00000 -0.00249 -0.00249 2.07555 A6 2.28752 -0.00003 0.00000 0.00140 0.00140 2.28892 A7 1.49307 -0.00001 0.00000 0.00058 0.00058 1.49365 A8 1.51984 0.00001 0.00000 0.00052 0.00052 1.52036 A9 2.22185 0.00002 0.00000 0.00184 0.00184 2.22368 A10 0.85902 -0.00002 0.00000 0.00102 0.00102 0.86004 A11 0.85149 -0.00002 0.00000 0.00077 0.00077 0.85226 A12 0.76032 0.00000 0.00000 0.00106 0.00106 0.76139 A13 2.06287 0.00002 0.00000 0.00034 0.00034 2.06321 A14 2.10297 -0.00006 0.00000 -0.00064 -0.00065 2.10232 A15 1.68004 -0.00003 0.00000 -0.00200 -0.00200 1.67804 A16 1.86651 -0.00002 0.00000 -0.00081 -0.00081 1.86570 A17 2.06289 0.00003 0.00000 0.00048 0.00048 2.06338 A18 1.90817 0.00001 0.00000 0.00481 0.00481 1.91298 A19 1.51354 0.00002 0.00000 0.00528 0.00528 1.51883 A20 2.13675 0.00001 0.00000 0.00377 0.00377 2.14052 A21 1.90942 0.00001 0.00000 0.00201 0.00201 1.91142 A22 1.51503 0.00002 0.00000 0.00196 0.00196 1.51699 A23 1.67922 -0.00004 0.00000 -0.00054 -0.00055 1.67867 A24 1.86660 -0.00004 0.00000 -0.00138 -0.00138 1.86522 A25 0.93486 -0.00003 0.00000 0.00019 0.00019 0.93505 A26 1.03743 -0.00003 0.00000 0.00060 0.00061 1.03803 A27 0.77045 -0.00001 0.00000 -0.00003 -0.00003 0.77042 A28 1.03741 -0.00002 0.00000 0.00064 0.00064 1.03805 A29 0.95606 -0.00002 0.00000 0.00134 0.00134 0.95740 A30 0.77028 -0.00002 0.00000 0.00031 0.00031 0.77059 A31 2.07324 0.00005 0.00000 0.00372 0.00372 2.07696 A32 2.07847 -0.00003 0.00000 -0.00267 -0.00267 2.07580 A33 2.22153 -0.00001 0.00000 0.00280 0.00279 2.22432 A34 1.98576 0.00001 0.00000 0.00025 0.00024 1.98600 A35 2.14239 -0.00001 0.00000 -0.00498 -0.00500 2.13739 A36 1.43872 -0.00003 0.00000 -0.00828 -0.00827 1.43045 A37 1.49544 -0.00002 0.00000 -0.00336 -0.00336 1.49208 A38 1.51886 0.00000 0.00000 0.00289 0.00290 1.52176 A39 2.28859 -0.00002 0.00000 0.00005 0.00004 2.28863 A40 0.76036 0.00001 0.00000 0.00089 0.00089 0.76125 A41 0.85910 -0.00001 0.00000 0.00101 0.00102 0.86012 A42 0.85184 0.00000 0.00000 0.00008 0.00009 0.85193 A43 0.85876 0.00004 0.00000 0.00177 0.00178 0.86053 A44 0.85191 0.00002 0.00000 -0.00041 -0.00041 0.85150 A45 2.28845 0.00001 0.00000 -0.00080 -0.00081 2.28763 A46 0.76023 0.00000 0.00000 0.00124 0.00124 0.76147 A47 2.14128 0.00000 0.00000 -0.00025 -0.00027 2.14102 A48 1.49552 -0.00004 0.00000 -0.00477 -0.00477 1.49075 A49 1.43782 -0.00002 0.00000 -0.00418 -0.00417 1.43364 A50 1.51876 -0.00001 0.00000 0.00256 0.00257 1.52133 A51 2.22176 0.00002 0.00000 0.00086 0.00084 2.22260 A52 1.98581 0.00001 0.00000 0.00065 0.00065 1.98647 A53 2.07402 0.00002 0.00000 0.00168 0.00168 2.07570 A54 2.07807 -0.00002 0.00000 -0.00183 -0.00184 2.07623 A55 0.93457 0.00000 0.00000 0.00092 0.00092 0.93549 A56 1.03668 0.00002 0.00000 0.00267 0.00267 1.03935 A57 1.67880 -0.00001 0.00000 0.00138 0.00138 1.68018 A58 1.90998 0.00001 0.00000 -0.00104 -0.00104 1.90895 A59 0.77008 -0.00001 0.00000 0.00099 0.00099 0.77107 A60 1.03692 0.00000 0.00000 0.00193 0.00193 1.03884 A61 0.95513 0.00002 0.00000 0.00365 0.00365 0.95878 A62 1.86586 -0.00001 0.00000 0.00133 0.00133 1.86719 A63 1.51573 0.00001 0.00000 -0.00161 -0.00161 1.51412 A64 0.77002 0.00003 0.00000 0.00137 0.00137 0.77139 A65 2.13747 0.00001 0.00000 0.00013 0.00013 2.13761 A66 1.90874 -0.00001 0.00000 0.00173 0.00173 1.91047 A67 1.67955 0.00001 0.00000 -0.00034 -0.00035 1.67921 A68 1.51426 0.00000 0.00000 0.00146 0.00147 1.51572 A69 1.86552 0.00002 0.00000 0.00228 0.00228 1.86780 A70 2.06287 0.00000 0.00000 -0.00026 -0.00026 2.06261 A71 2.10284 -0.00002 0.00000 0.00069 0.00069 2.10353 A72 2.06296 0.00001 0.00000 -0.00037 -0.00037 2.06258 A73 0.76037 0.00000 0.00000 0.00102 0.00102 0.76139 A74 0.85895 -0.00001 0.00000 0.00114 0.00114 0.86008 A75 2.14043 -0.00001 0.00000 0.00165 0.00165 2.14208 A76 1.49364 -0.00002 0.00000 -0.00155 -0.00155 1.49209 A77 0.85169 -0.00002 0.00000 -0.00003 -0.00003 0.85166 A78 2.22235 0.00002 0.00000 -0.00016 -0.00016 2.22219 A79 1.43549 -0.00001 0.00000 0.00070 0.00070 1.43619 A80 1.52019 0.00000 0.00000 -0.00093 -0.00093 1.51926 A81 2.28808 -0.00003 0.00000 -0.00089 -0.00089 2.28718 A82 2.07448 0.00002 0.00000 0.00083 0.00083 2.07531 A83 2.07773 -0.00004 0.00000 -0.00130 -0.00130 2.07643 A84 1.98579 0.00002 0.00000 0.00096 0.00096 1.98675 D1 2.87135 -0.00001 0.00000 -0.00198 -0.00198 2.86937 D2 -0.62490 -0.00001 0.00000 -0.00134 -0.00133 -0.62624 D3 -1.38920 -0.00001 0.00000 0.00261 0.00261 -1.38660 D4 -1.74546 0.00001 0.00000 0.00396 0.00396 -1.74149 D5 0.31626 -0.00002 0.00000 -0.00151 -0.00151 0.31475 D6 3.10319 -0.00002 0.00000 -0.00086 -0.00087 3.10233 D7 2.33889 -0.00001 0.00000 0.00308 0.00308 2.34197 D8 1.98264 0.00001 0.00000 0.00443 0.00443 1.98707 D9 -1.61226 0.00001 0.00000 -0.00138 -0.00138 -1.61364 D10 1.17467 0.00001 0.00000 -0.00073 -0.00073 1.17394 D11 0.41037 0.00002 0.00000 0.00321 0.00321 0.41358 D12 0.05412 0.00003 0.00000 0.00456 0.00457 0.05869 D13 -2.55099 0.00001 0.00000 0.00201 0.00200 -2.54899 D14 -3.01042 0.00002 0.00000 0.00295 0.00295 -3.00747 D15 -2.15535 0.00002 0.00000 -0.00109 -0.00109 -2.15644 D16 1.98399 0.00002 0.00000 -0.00111 -0.00110 1.98289 D17 -2.07231 -0.00001 0.00000 0.00283 0.00283 -2.06948 D18 -2.53174 0.00000 0.00000 0.00377 0.00377 -2.52797 D19 -1.67667 0.00000 0.00000 -0.00026 -0.00026 -1.67694 D20 2.46267 0.00000 0.00000 -0.00028 -0.00028 2.46239 D21 -3.10024 -0.00004 0.00000 0.00221 0.00220 -3.09804 D22 2.72351 -0.00002 0.00000 0.00315 0.00315 2.72666 D23 -2.70460 -0.00002 0.00000 -0.00089 -0.00089 -2.70549 D24 1.43474 -0.00002 0.00000 -0.00090 -0.00090 1.43384 D25 0.90335 0.00000 0.00000 -0.00113 -0.00113 0.90222 D26 0.62397 -0.00001 0.00000 0.00179 0.00180 0.62577 D27 -3.10557 0.00003 0.00000 0.00425 0.00425 -3.10132 D28 -1.17839 0.00000 0.00000 0.00841 0.00842 -1.16997 D29 -2.87229 -0.00001 0.00000 0.00242 0.00241 -2.86987 D30 -0.31865 0.00003 0.00000 0.00487 0.00487 -0.31377 D31 1.60854 -0.00001 0.00000 0.00903 0.00904 1.61757 D32 1.38730 -0.00001 0.00000 0.00018 0.00018 1.38748 D33 -2.34224 0.00004 0.00000 0.00264 0.00264 -2.33960 D34 -0.41506 0.00000 0.00000 0.00679 0.00680 -0.40826 D35 1.74269 -0.00002 0.00000 0.00069 0.00069 1.74338 D36 -1.98686 0.00002 0.00000 0.00315 0.00315 -1.98371 D37 -0.05967 -0.00002 0.00000 0.00731 0.00732 -0.05236 D38 1.67511 0.00000 0.00000 0.00259 0.00259 1.67770 D39 2.70284 -0.00003 0.00000 0.00365 0.00365 2.70649 D40 2.15883 -0.00005 0.00000 -0.00628 -0.00628 2.15256 D41 -2.46428 0.00001 0.00000 0.00371 0.00371 -2.46057 D42 -1.43655 -0.00001 0.00000 0.00477 0.00477 -1.43178 D43 -1.98056 -0.00003 0.00000 -0.00516 -0.00516 -1.98571 D44 2.06854 0.00002 0.00000 0.00443 0.00443 2.07297 D45 3.09627 -0.00001 0.00000 0.00549 0.00549 3.10177 D46 2.55227 -0.00003 0.00000 -0.00444 -0.00444 2.54783 D47 2.52744 0.00002 0.00000 0.00432 0.00432 2.53176 D48 -2.72802 -0.00001 0.00000 0.00538 0.00538 -2.72264 D49 3.01117 -0.00003 0.00000 -0.00455 -0.00455 3.00662 D50 2.42034 0.00001 0.00000 -0.00171 -0.00172 2.41863 D51 -2.42066 0.00002 0.00000 0.00235 0.00234 -2.41831 D52 -3.13979 -0.00002 0.00000 -0.00404 -0.00405 3.13935 D53 3.14021 0.00003 0.00000 0.00321 0.00320 -3.13977 D54 -1.70079 0.00004 0.00000 0.00727 0.00726 -1.69353 D55 -2.41992 0.00000 0.00000 0.00087 0.00087 -2.41905 D56 1.69701 0.00002 0.00000 0.00118 0.00118 1.69819 D57 3.13920 0.00004 0.00000 0.00525 0.00524 -3.13875 D58 2.42006 0.00000 0.00000 -0.00115 -0.00115 2.41892 D59 2.46303 0.00001 0.00000 -0.00155 -0.00155 2.46148 D60 1.43509 -0.00001 0.00000 -0.00244 -0.00244 1.43265 D61 1.98441 0.00001 0.00000 -0.00289 -0.00289 1.98152 D62 -1.67629 0.00002 0.00000 -0.00056 -0.00056 -1.67685 D63 -2.70423 0.00000 0.00000 -0.00145 -0.00145 -2.70568 D64 -2.15491 0.00003 0.00000 -0.00190 -0.00190 -2.15680 D65 -2.07222 0.00001 0.00000 0.00319 0.00319 -2.06903 D66 -3.10016 -0.00001 0.00000 0.00230 0.00230 -3.09786 D67 -2.55083 0.00002 0.00000 0.00185 0.00185 -2.54899 D68 -2.53150 0.00001 0.00000 0.00412 0.00411 -2.52738 D69 2.72375 0.00000 0.00000 0.00323 0.00323 2.72698 D70 -3.01011 0.00002 0.00000 0.00278 0.00277 -3.00734 D71 -0.90380 0.00001 0.00000 0.00248 0.00248 -0.90132 D72 -2.03179 0.00001 0.00000 0.00464 0.00463 -2.02717 D73 2.55304 -0.00006 0.00000 -0.00465 -0.00465 2.54839 D74 3.01198 -0.00006 0.00000 -0.00467 -0.00467 3.00731 D75 -1.97953 -0.00004 0.00000 -0.00694 -0.00694 -1.98647 D76 2.15980 -0.00006 0.00000 -0.00698 -0.00697 2.15283 D77 2.06893 -0.00002 0.00000 0.00459 0.00459 2.07352 D78 2.52788 -0.00002 0.00000 0.00456 0.00456 2.53244 D79 -2.46363 0.00000 0.00000 0.00229 0.00229 -2.46134 D80 1.67569 -0.00002 0.00000 0.00226 0.00226 1.67796 D81 3.09672 0.00000 0.00000 0.00530 0.00529 3.10201 D82 -2.72753 0.00000 0.00000 0.00527 0.00527 -2.72226 D83 -1.43585 0.00002 0.00000 0.00300 0.00300 -1.43285 D84 2.70348 0.00000 0.00000 0.00297 0.00297 2.70644 D85 2.03242 -0.00001 0.00000 -0.00666 -0.00665 2.02578 D86 -0.41496 -0.00001 0.00000 0.00642 0.00643 -0.40853 D87 -0.05957 -0.00002 0.00000 0.00723 0.00724 -0.05234 D88 1.60904 -0.00001 0.00000 0.00598 0.00598 1.61502 D89 -1.17770 -0.00002 0.00000 0.00589 0.00589 -1.17181 D90 1.38696 0.00000 0.00000 0.00248 0.00249 1.38944 D91 1.74234 -0.00001 0.00000 0.00329 0.00329 1.74564 D92 -2.87223 0.00000 0.00000 0.00204 0.00204 -2.87019 D93 0.62421 -0.00001 0.00000 0.00195 0.00195 0.62616 D94 -2.34177 0.00001 0.00000 0.00362 0.00362 -2.33815 D95 -1.98639 0.00000 0.00000 0.00442 0.00443 -1.98196 D96 -0.31777 0.00001 0.00000 0.00317 0.00317 -0.31460 D97 -3.10452 0.00000 0.00000 0.00308 0.00309 -3.10143 D98 0.41017 0.00000 0.00000 0.00357 0.00356 0.41373 D99 -1.38921 -0.00002 0.00000 0.00191 0.00190 -1.38731 D100 2.33935 -0.00002 0.00000 0.00067 0.00067 2.34003 D101 0.05383 0.00001 0.00000 0.00476 0.00477 0.05860 D102 -1.74555 0.00000 0.00000 0.00310 0.00311 -1.74244 D103 1.98302 0.00000 0.00000 0.00187 0.00187 1.98489 D104 1.17386 0.00000 0.00000 0.00197 0.00197 1.17583 D105 -0.62552 -0.00001 0.00000 0.00031 0.00031 -0.62521 D106 3.10305 -0.00001 0.00000 -0.00092 -0.00092 3.10212 D107 -1.61286 0.00000 0.00000 0.00186 0.00186 -1.61101 D108 2.87094 -0.00002 0.00000 0.00020 0.00020 2.87114 D109 0.31632 -0.00002 0.00000 -0.00103 -0.00103 0.31529 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.011683 0.001800 NO RMS Displacement 0.002154 0.001200 NO Predicted change in Energy=-3.388193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550201 1.345843 -0.089004 2 1 0 0.263982 1.602335 0.563114 3 1 0 -0.255962 1.194538 -1.112939 4 6 0 -1.812962 1.860219 0.178247 5 1 0 -2.555263 1.815740 -0.599223 6 6 0 -2.243533 2.024824 1.489434 7 1 0 -1.532400 2.321774 2.237703 8 1 0 -3.239723 2.389933 1.668259 9 6 0 -2.430758 0.113419 2.111320 10 1 0 -3.246503 -0.144402 1.461887 11 1 0 -2.722499 0.266488 3.135553 12 6 0 -1.168236 -0.400005 1.840939 13 1 0 -0.423939 -0.353092 2.616392 14 6 0 -0.739994 -0.566045 0.529765 15 1 0 -1.453522 -0.864301 -0.215657 16 1 0 0.255890 -0.931132 0.349047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074216 0.000000 3 H 1.076064 1.801609 0.000000 4 C 1.389449 2.127986 2.129447 0.000000 5 H 2.121650 3.056913 2.436511 1.075848 0.000000 6 C 2.412437 2.706326 3.378189 1.389855 2.122117 7 H 2.707530 2.559069 3.758558 2.129109 3.057853 8 H 3.378109 3.757340 4.250513 2.129877 2.437141 9 C 3.145916 3.446076 4.036633 2.677640 3.203192 10 H 3.449077 4.022734 4.167233 2.778719 2.927139 11 H 4.035053 4.161850 4.999477 3.480358 4.046813 12 C 2.674814 2.773707 3.478535 2.879032 3.575997 13 H 3.197107 2.917684 4.041199 3.573889 4.425670 14 C 2.018468 2.389759 2.456098 2.676113 3.200424 15 H 2.390976 3.104931 2.545209 2.776215 2.922940 16 H 2.454850 2.542507 2.630184 3.478644 4.043155 6 7 8 9 10 6 C 0.000000 7 H 1.074149 0.000000 8 H 1.075954 1.801072 0.000000 9 C 2.018729 2.387436 2.456266 0.000000 10 H 2.390031 3.101945 2.542733 1.074092 0.000000 11 H 2.455781 2.539029 2.632393 1.075916 1.801269 12 C 2.675746 2.774548 3.479171 1.389487 2.127959 13 H 3.199288 2.920103 4.043734 2.121334 3.056682 14 C 3.145504 3.447384 4.035172 2.412814 2.707253 15 H 3.446520 4.021973 4.162895 2.706612 2.558747 16 H 4.035502 4.164901 4.998910 3.378576 3.758207 11 12 13 14 15 11 H 0.000000 12 C 2.129782 0.000000 13 H 2.436552 1.075875 0.000000 14 C 3.378397 1.389293 2.121144 0.000000 15 H 3.757605 2.127567 3.056448 1.074120 0.000000 16 H 4.250848 2.129782 2.436627 1.075980 1.801513 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 -0.979410 -1.202936 -0.257937 2 1 0 -0.822969 -1.275181 -1.318243 3 1 0 -1.307668 -2.121379 0.196620 4 6 0 -1.413242 0.003942 0.276670 5 1 0 -1.808584 0.004159 1.277247 6 6 0 -0.972078 1.209489 -0.255990 7 1 0 -0.814393 1.283872 -1.315894 8 1 0 -1.293916 2.129110 0.200514 9 6 0 0.980588 1.203488 0.256185 10 1 0 0.826451 1.278204 1.316531 11 1 0 1.307662 2.120874 -0.201005 12 6 0 1.412079 -0.004997 -0.276781 13 1 0 1.804506 -0.007240 -1.278531 14 6 0 0.971974 -1.209310 0.258079 15 1 0 0.816576 -1.280524 1.318509 16 1 0 1.292866 -2.129947 -0.197102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903804 4.0370783 2.4724383 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 231.7860634408 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) = -231.619318650 A.U. after 11 cycles Convg = 0.4213D-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 -0.000095812 0.000093109 -0.000291739 2 1 -0.000044463 0.000117528 -0.000025095 3 1 0.000118947 -0.000030885 0.000048590 4 6 0.000187641 0.000029379 0.000781279 5 1 -0.000001510 -0.000042178 0.000071859 6 6 -0.000094778 0.000005085 -0.000334550 7 1 0.000171451 0.000251629 -0.000233200 8 1 -0.000053257 0.000035396 0.000076277 9 6 0.000152127 -0.000122448 -0.000120089 10 1 -0.000024016 -0.000167101 -0.000067983 11 1 -0.000069131 0.000006356 0.000055408 12 6 -0.000240487 -0.000058848 0.000044167 13 1 -0.000013608 0.000009021 -0.000009305 14 6 0.000083022 0.000020930 0.000060030 15 1 -0.000066157 -0.000072937 -0.000015906 16 1 -0.000009970 -0.000074037 -0.000039743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781279 RMS 0.000161594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000246722 RMS 0.000038736 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02001 0.00044 0.00517 0.00639 0.00741 Eigenvalues --- 0.00809 0.00835 0.00928 0.01059 0.01104 Eigenvalues --- 0.01178 0.01201 0.01229 0.01261 0.01421 Eigenvalues --- 0.01483 0.01627 0.01944 0.01963 0.02431 Eigenvalues --- 0.03138 0.03466 0.03565 0.04601 0.05589 Eigenvalues --- 0.05720 0.06256 0.06954 0.18244 0.23265 Eigenvalues --- 0.23643 0.26410 0.26558 0.27340 0.28525 Eigenvalues --- 0.29526 0.31649 0.31868 0.31998 0.33624 Eigenvalues --- 0.39043 0.39089 Eigenvectors required to have negative eigenvalues: R5 R20 R7 R22 R26 1 0.32206 -0.29438 0.20234 -0.18125 -0.17481 R9 R10 R6 R24 R21 1 0.16909 0.16461 0.15262 -0.14998 -0.14380 RFO step: Lambda0=1.261369620D-07 Lambda=-8.70457090D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136555 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02997 -0.00004 0.00000 -0.00002 -0.00002 2.02996 R2 2.03347 -0.00001 0.00000 -0.00010 -0.00010 2.03337 R3 2.62568 0.00001 0.00000 -0.00074 -0.00074 2.62494 R4 5.05467 0.00002 0.00000 0.00112 0.00112 5.05579 R5 3.81435 0.00003 0.00000 0.00239 0.00239 3.81675 R6 4.51829 0.00005 0.00000 0.00394 0.00394 4.52223 R7 4.63899 0.00004 0.00000 0.00268 0.00268 4.64167 R8 5.24155 0.00002 0.00000 0.00194 0.00194 5.24349 R9 4.51599 0.00004 0.00000 0.00490 0.00489 4.52089 R10 4.64135 0.00001 0.00000 0.00040 0.00040 4.64175 R11 2.03306 -0.00005 0.00000 0.00000 0.00000 2.03306 R12 2.62645 -0.00025 0.00000 -0.00133 -0.00133 2.62511 R13 5.06001 -0.00012 0.00000 -0.00195 -0.00195 5.05805 R14 5.25102 -0.00004 0.00000 0.00418 0.00418 5.25520 R15 5.44058 -0.00011 0.00000 -0.00181 -0.00181 5.43877 R16 5.05712 -0.00001 0.00000 -0.00195 -0.00195 5.05517 R17 5.24629 0.00003 0.00000 -0.00203 -0.00203 5.24426 R18 2.02985 -0.00005 0.00000 0.00018 0.00019 2.03004 R19 2.03326 0.00003 0.00000 0.00001 0.00001 2.03327 R20 3.81484 0.00005 0.00000 0.00046 0.00046 3.81531 R21 4.51650 0.00008 0.00000 0.00470 0.00471 4.52121 R22 4.64075 0.00006 0.00000 -0.00100 -0.00100 4.63975 R23 5.05643 -0.00001 0.00000 0.00261 0.00261 5.05903 R24 4.51160 0.00012 0.00000 0.00955 0.00955 4.52115 R25 5.24314 0.00001 0.00000 0.01227 0.01227 5.25540 R26 4.64167 0.00005 0.00000 -0.00099 -0.00099 4.64068 R27 2.02974 0.00000 0.00000 0.00037 0.00037 2.03011 R28 2.03319 0.00003 0.00000 0.00024 0.00024 2.03342 R29 2.62575 -0.00007 0.00000 -0.00026 -0.00026 2.62549 R30 2.03311 -0.00002 0.00000 -0.00005 -0.00005 2.03306 R31 2.62538 0.00003 0.00000 -0.00018 -0.00018 2.62520 R32 2.02979 0.00001 0.00000 0.00036 0.00036 2.03015 R33 2.03331 0.00001 0.00000 0.00023 0.00023 2.03354 A1 1.98666 0.00000 0.00000 -0.00012 -0.00012 1.98654 A2 2.07564 -0.00008 0.00000 -0.00086 -0.00086 2.07478 A3 2.14031 0.00002 0.00000 0.00142 0.00142 2.14172 A4 1.43464 0.00004 0.00000 0.00254 0.00254 1.43717 A5 2.07555 0.00009 0.00000 0.00168 0.00169 2.07723 A6 2.28892 0.00000 0.00000 -0.00111 -0.00111 2.28781 A7 1.49365 0.00002 0.00000 0.00025 0.00025 1.49390 A8 1.52036 -0.00003 0.00000 -0.00171 -0.00171 1.51866 A9 2.22368 -0.00003 0.00000 -0.00202 -0.00202 2.22166 A10 0.86004 -0.00001 0.00000 -0.00058 -0.00058 0.85945 A11 0.85226 0.00001 0.00000 -0.00023 -0.00023 0.85202 A12 0.76139 0.00000 0.00000 -0.00045 -0.00045 0.76093 A13 2.06321 -0.00004 0.00000 -0.00115 -0.00115 2.06206 A14 2.10232 0.00009 0.00000 0.00215 0.00215 2.10447 A15 1.67804 0.00004 0.00000 0.00120 0.00119 1.67924 A16 1.86570 0.00001 0.00000 0.00076 0.00076 1.86645 A17 2.06338 -0.00005 0.00000 -0.00113 -0.00112 2.06225 A18 1.91298 -0.00004 0.00000 -0.00148 -0.00148 1.91150 A19 1.51883 -0.00004 0.00000 -0.00136 -0.00136 1.51746 A20 2.14052 -0.00003 0.00000 -0.00247 -0.00247 2.13805 A21 1.91142 -0.00003 0.00000 -0.00304 -0.00304 1.90839 A22 1.51699 -0.00003 0.00000 -0.00324 -0.00324 1.51375 A23 1.67867 0.00006 0.00000 0.00180 0.00180 1.68048 A24 1.86522 0.00004 0.00000 0.00092 0.00092 1.86614 A25 0.93505 0.00001 0.00000 0.00023 0.00023 0.93528 A26 1.03803 0.00000 0.00000 0.00001 0.00001 1.03805 A27 0.77042 -0.00001 0.00000 -0.00053 -0.00053 0.76989 A28 1.03805 -0.00001 0.00000 -0.00070 -0.00070 1.03735 A29 0.95740 -0.00002 0.00000 -0.00103 -0.00103 0.95637 A30 0.77059 0.00001 0.00000 0.00014 0.00014 0.77074 A31 2.07696 -0.00012 0.00000 -0.00366 -0.00366 2.07330 A32 2.07580 0.00004 0.00000 0.00124 0.00123 2.07703 A33 2.22432 0.00000 0.00000 -0.00056 -0.00056 2.22376 A34 1.98600 0.00005 0.00000 0.00042 0.00042 1.98642 A35 2.13739 0.00005 0.00000 0.00476 0.00476 2.14216 A36 1.43045 0.00009 0.00000 0.00478 0.00478 1.43523 A37 1.49208 0.00002 0.00000 -0.00092 -0.00092 1.49116 A38 1.52176 -0.00002 0.00000 -0.00030 -0.00030 1.52146 A39 2.28863 -0.00002 0.00000 -0.00143 -0.00143 2.28721 A40 0.76125 -0.00001 0.00000 -0.00014 -0.00014 0.76111 A41 0.86012 -0.00003 0.00000 -0.00110 -0.00110 0.85902 A42 0.85193 -0.00001 0.00000 -0.00019 -0.00019 0.85174 A43 0.86053 -0.00009 0.00000 -0.00166 -0.00166 0.85887 A44 0.85150 -0.00002 0.00000 0.00035 0.00035 0.85185 A45 2.28763 -0.00004 0.00000 -0.00099 -0.00099 2.28664 A46 0.76147 -0.00001 0.00000 -0.00052 -0.00052 0.76095 A47 2.14102 0.00000 0.00000 0.00114 0.00114 2.14216 A48 1.49075 0.00005 0.00000 -0.00016 -0.00016 1.49059 A49 1.43364 0.00003 0.00000 0.00171 0.00171 1.43535 A50 1.52133 -0.00001 0.00000 -0.00035 -0.00035 1.52098 A51 2.22260 0.00000 0.00000 0.00137 0.00137 2.22397 A52 1.98647 0.00001 0.00000 0.00008 0.00008 1.98655 A53 2.07570 -0.00003 0.00000 -0.00174 -0.00174 2.07396 A54 2.07623 0.00001 0.00000 0.00015 0.00015 2.07638 A55 0.93549 -0.00002 0.00000 -0.00015 -0.00015 0.93534 A56 1.03935 -0.00007 0.00000 -0.00194 -0.00194 1.03741 A57 1.68018 0.00000 0.00000 -0.00016 -0.00016 1.68002 A58 1.90895 -0.00001 0.00000 -0.00136 -0.00136 1.90759 A59 0.77107 -0.00002 0.00000 -0.00032 -0.00032 0.77076 A60 1.03884 -0.00003 0.00000 -0.00038 -0.00038 1.03846 A61 0.95878 -0.00007 0.00000 -0.00193 -0.00193 0.95685 A62 1.86719 -0.00001 0.00000 -0.00098 -0.00098 1.86621 A63 1.51412 0.00000 0.00000 -0.00119 -0.00119 1.51293 A64 0.77139 -0.00007 0.00000 -0.00174 -0.00175 0.76965 A65 2.13761 -0.00003 0.00000 -0.00073 -0.00073 2.13688 A66 1.91047 0.00000 0.00000 0.00031 0.00031 1.91078 A67 1.67921 -0.00001 0.00000 -0.00032 -0.00032 1.67889 A68 1.51572 0.00001 0.00000 0.00106 0.00106 1.51678 A69 1.86780 -0.00006 0.00000 -0.00152 -0.00152 1.86628 A70 2.06261 0.00000 0.00000 0.00015 0.00015 2.06276 A71 2.10353 0.00001 0.00000 -0.00024 -0.00024 2.10328 A72 2.06258 -0.00001 0.00000 -0.00022 -0.00022 2.06237 A73 0.76139 -0.00001 0.00000 -0.00048 -0.00048 0.76091 A74 0.86008 -0.00003 0.00000 -0.00050 -0.00050 0.85959 A75 2.14208 0.00000 0.00000 0.00051 0.00050 2.14259 A76 1.49209 0.00003 0.00000 0.00149 0.00149 1.49358 A77 0.85166 0.00002 0.00000 0.00047 0.00047 0.85213 A78 2.22219 -0.00002 0.00000 -0.00035 -0.00035 2.22184 A79 1.43619 0.00003 0.00000 0.00183 0.00183 1.43803 A80 1.51926 -0.00001 0.00000 -0.00067 -0.00067 1.51859 A81 2.28718 0.00001 0.00000 0.00056 0.00056 2.28774 A82 2.07531 -0.00004 0.00000 -0.00074 -0.00074 2.07457 A83 2.07643 0.00004 0.00000 0.00033 0.00033 2.07676 A84 1.98675 0.00000 0.00000 0.00000 0.00000 1.98676 D1 2.86937 0.00002 0.00000 0.00207 0.00207 2.87144 D2 -0.62624 0.00002 0.00000 0.00143 0.00143 -0.62481 D3 -1.38660 -0.00001 0.00000 0.00063 0.00063 -1.38596 D4 -1.74149 -0.00004 0.00000 0.00047 0.00047 -1.74103 D5 0.31475 0.00001 0.00000 0.00082 0.00082 0.31557 D6 3.10233 0.00002 0.00000 0.00018 0.00018 3.10251 D7 2.34197 -0.00002 0.00000 -0.00062 -0.00062 2.34135 D8 1.98707 -0.00004 0.00000 -0.00078 -0.00079 1.98629 D9 -1.61364 -0.00002 0.00000 0.00349 0.00349 -1.61015 D10 1.17394 -0.00001 0.00000 0.00285 0.00285 1.17679 D11 0.41358 -0.00005 0.00000 0.00205 0.00205 0.41563 D12 0.05869 -0.00007 0.00000 0.00188 0.00188 0.06057 D13 -2.54899 -0.00002 0.00000 -0.00063 -0.00063 -2.54962 D14 -3.00747 -0.00004 0.00000 -0.00063 -0.00062 -3.00810 D15 -2.15644 -0.00003 0.00000 -0.00231 -0.00231 -2.15875 D16 1.98289 -0.00003 0.00000 -0.00192 -0.00192 1.98097 D17 -2.06948 0.00001 0.00000 0.00219 0.00219 -2.06729 D18 -2.52797 -0.00001 0.00000 0.00219 0.00219 -2.52578 D19 -1.67694 0.00000 0.00000 0.00051 0.00051 -1.67643 D20 2.46239 0.00001 0.00000 0.00090 0.00090 2.46330 D21 -3.09804 0.00002 0.00000 0.00243 0.00243 -3.09561 D22 2.72666 0.00000 0.00000 0.00242 0.00243 2.72909 D23 -2.70549 0.00001 0.00000 0.00074 0.00074 -2.70475 D24 1.43384 0.00001 0.00000 0.00114 0.00114 1.43497 D25 0.90222 -0.00001 0.00000 -0.00179 -0.00179 0.90043 D26 0.62577 0.00003 0.00000 0.00446 0.00445 0.63022 D27 -3.10132 -0.00001 0.00000 0.00091 0.00091 -3.10041 D28 -1.16997 0.00001 0.00000 0.00122 0.00122 -1.16875 D29 -2.86987 0.00004 0.00000 0.00381 0.00381 -2.86606 D30 -0.31377 0.00000 0.00000 0.00026 0.00026 -0.31351 D31 1.61757 0.00002 0.00000 0.00058 0.00057 1.61815 D32 1.38748 0.00005 0.00000 0.00671 0.00671 1.39419 D33 -2.33960 0.00001 0.00000 0.00316 0.00316 -2.33644 D34 -0.40826 0.00003 0.00000 0.00347 0.00347 -0.40479 D35 1.74338 0.00006 0.00000 0.00755 0.00755 1.75093 D36 -1.98371 0.00002 0.00000 0.00400 0.00400 -1.97970 D37 -0.05236 0.00004 0.00000 0.00432 0.00431 -0.04804 D38 1.67770 0.00002 0.00000 0.00132 0.00132 1.67902 D39 2.70649 0.00006 0.00000 0.00126 0.00126 2.70774 D40 2.15256 0.00005 0.00000 -0.00169 -0.00169 2.15087 D41 -2.46057 -0.00002 0.00000 0.00009 0.00009 -2.46048 D42 -1.43178 0.00003 0.00000 0.00003 0.00002 -1.43176 D43 -1.98571 0.00002 0.00000 -0.00292 -0.00292 -1.98863 D44 2.07297 -0.00001 0.00000 0.00286 0.00286 2.07584 D45 3.10177 0.00003 0.00000 0.00279 0.00279 3.10456 D46 2.54783 0.00002 0.00000 -0.00015 -0.00015 2.54768 D47 2.53176 -0.00001 0.00000 0.00318 0.00318 2.53493 D48 -2.72264 0.00004 0.00000 0.00311 0.00311 -2.71953 D49 3.00662 0.00002 0.00000 0.00016 0.00016 3.00678 D50 2.41863 0.00001 0.00000 -0.00007 -0.00007 2.41856 D51 -2.41831 -0.00004 0.00000 -0.00148 -0.00147 -2.41979 D52 3.13935 0.00003 0.00000 -0.00214 -0.00214 3.13721 D53 -3.13977 -0.00004 0.00000 0.00094 0.00094 -3.13883 D54 -1.69353 -0.00009 0.00000 -0.00047 -0.00047 -1.69400 D55 -2.41905 -0.00002 0.00000 -0.00114 -0.00113 -2.42018 D56 1.69819 -0.00001 0.00000 0.00234 0.00234 1.70053 D57 -3.13875 -0.00005 0.00000 0.00093 0.00093 -3.13781 D58 2.41892 0.00001 0.00000 0.00027 0.00027 2.41918 D59 2.46148 0.00000 0.00000 0.00086 0.00086 2.46234 D60 1.43265 0.00002 0.00000 0.00152 0.00152 1.43417 D61 1.98152 0.00001 0.00000 -0.00103 -0.00103 1.98050 D62 -1.67685 -0.00003 0.00000 -0.00060 -0.00060 -1.67745 D63 -2.70568 -0.00002 0.00000 0.00006 0.00006 -2.70562 D64 -2.15680 -0.00003 0.00000 -0.00249 -0.00249 -2.15929 D65 -2.06903 -0.00003 0.00000 0.00112 0.00112 -2.06791 D66 -3.09786 -0.00001 0.00000 0.00178 0.00178 -3.09608 D67 -2.54899 -0.00002 0.00000 -0.00076 -0.00077 -2.54975 D68 -2.52738 -0.00004 0.00000 0.00091 0.00091 -2.52647 D69 2.72698 -0.00002 0.00000 0.00157 0.00157 2.72855 D70 -3.00734 -0.00003 0.00000 -0.00098 -0.00098 -3.00831 D71 -0.90132 -0.00002 0.00000 0.00102 0.00102 -0.90030 D72 -2.02717 0.00000 0.00000 0.00206 0.00206 -2.02511 D73 2.54839 0.00004 0.00000 -0.00046 -0.00046 2.54793 D74 3.00731 0.00004 0.00000 -0.00048 -0.00048 3.00683 D75 -1.98647 0.00003 0.00000 -0.00243 -0.00243 -1.98889 D76 2.15283 0.00005 0.00000 -0.00214 -0.00214 2.15069 D77 2.07352 0.00001 0.00000 0.00188 0.00188 2.07540 D78 2.53244 0.00001 0.00000 0.00186 0.00186 2.53430 D79 -2.46134 -0.00001 0.00000 -0.00009 -0.00008 -2.46142 D80 1.67796 0.00001 0.00000 0.00020 0.00020 1.67816 D81 3.10201 0.00002 0.00000 0.00232 0.00232 3.10433 D82 -2.72226 0.00002 0.00000 0.00231 0.00231 -2.71995 D83 -1.43285 0.00000 0.00000 0.00036 0.00036 -1.43249 D84 2.70644 0.00002 0.00000 0.00065 0.00065 2.70709 D85 2.02578 0.00007 0.00000 0.00020 0.00020 2.02598 D86 -0.40853 0.00001 0.00000 0.00271 0.00271 -0.40582 D87 -0.05234 0.00001 0.00000 0.00295 0.00296 -0.04938 D88 1.61502 0.00000 0.00000 0.00104 0.00104 1.61606 D89 -1.17181 0.00001 0.00000 0.00204 0.00205 -1.16976 D90 1.38944 0.00004 0.00000 0.00464 0.00464 1.39408 D91 1.74564 0.00003 0.00000 0.00488 0.00488 1.75052 D92 -2.87019 0.00002 0.00000 0.00297 0.00296 -2.86723 D93 0.62616 0.00003 0.00000 0.00397 0.00397 0.63014 D94 -2.33815 0.00002 0.00000 0.00189 0.00190 -2.33626 D95 -1.98196 0.00002 0.00000 0.00214 0.00214 -1.97982 D96 -0.31460 0.00001 0.00000 0.00022 0.00022 -0.31438 D97 -3.10143 0.00002 0.00000 0.00123 0.00123 -3.10020 D98 0.41373 0.00000 0.00000 0.00272 0.00272 0.41645 D99 -1.38731 0.00000 0.00000 0.00098 0.00098 -1.38633 D100 2.34003 0.00000 0.00000 0.00172 0.00172 2.34174 D101 0.05860 -0.00002 0.00000 0.00296 0.00296 0.06156 D102 -1.74244 -0.00001 0.00000 0.00121 0.00122 -1.74123 D103 1.98489 -0.00001 0.00000 0.00196 0.00196 1.98685 D104 1.17583 0.00000 0.00000 0.00170 0.00170 1.17753 D105 -0.62521 0.00001 0.00000 -0.00004 -0.00004 -0.62525 D106 3.10212 0.00001 0.00000 0.00070 0.00070 3.10282 D107 -1.61101 0.00001 0.00000 0.00264 0.00264 -1.60837 D108 2.87114 0.00001 0.00000 0.00089 0.00089 2.87203 D109 0.31529 0.00001 0.00000 0.00164 0.00164 0.31692 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011330 0.001800 NO RMS Displacement 0.001366 0.001200 NO Predicted change in Energy=-4.289346D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549057 1.347023 -0.088062 2 1 0 0.264298 1.603941 0.564905 3 1 0 -0.253476 1.195432 -1.111514 4 6 0 -1.811901 1.859901 0.179634 5 1 0 -2.553879 1.813399 -0.598029 6 6 0 -2.244422 2.025210 1.489343 7 1 0 -1.532711 2.327770 2.234956 8 1 0 -3.241367 2.388539 1.667619 9 6 0 -2.430307 0.113480 2.111425 10 1 0 -3.246270 -0.147293 1.463124 11 1 0 -2.721283 0.267429 3.135875 12 6 0 -1.168490 -0.400931 1.840348 13 1 0 -0.423500 -0.354340 2.615122 14 6 0 -0.741198 -0.566547 0.528914 15 1 0 -1.456127 -0.863778 -0.215848 16 1 0 0.254068 -0.933096 0.347024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074207 0.000000 3 H 1.076012 1.801485 0.000000 4 C 1.389057 2.127100 2.130087 0.000000 5 H 2.120586 3.055882 2.436680 1.075850 0.000000 6 C 2.412966 2.706608 3.378883 1.389150 2.120790 7 H 2.706631 2.557780 3.757325 2.126311 3.055023 8 H 3.378714 3.757827 4.251421 2.130008 2.436512 9 C 3.146183 3.445881 4.036898 2.676607 3.200958 10 H 3.451683 4.024637 4.169951 2.780933 2.927810 11 H 4.034583 4.160510 4.999157 3.478837 4.044761 12 C 2.675407 2.774734 3.478378 2.878074 3.573268 13 H 3.196498 2.917416 4.039618 3.572411 4.422889 14 C 2.019735 2.392350 2.456308 2.675080 3.196867 15 H 2.393062 3.107905 2.547338 2.775141 2.918630 16 H 2.456267 2.546396 2.629745 3.478085 4.039916 6 7 8 9 10 6 C 0.000000 7 H 1.074250 0.000000 8 H 1.075961 1.801408 0.000000 9 C 2.018973 2.392492 2.455743 0.000000 10 H 2.392521 3.107723 2.544069 1.074286 0.000000 11 H 2.455252 2.543494 2.631610 1.076042 1.801583 12 C 2.677125 2.781039 3.479627 1.389347 2.126923 13 H 3.200842 2.927215 4.044938 2.121283 3.055813 14 C 3.146317 3.451687 4.034852 2.412440 2.706272 15 H 3.446061 4.024709 4.160781 2.705598 2.556739 16 H 4.037191 4.170145 4.999530 3.378505 3.757064 11 12 13 14 15 11 H 0.000000 12 C 2.129850 0.000000 13 H 2.436716 1.075850 0.000000 14 C 3.378239 1.389196 2.120902 0.000000 15 H 3.756900 2.127182 3.056179 1.074309 0.000000 16 H 4.251078 2.129997 2.436868 1.076102 1.801775 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 -0.974803 -1.207287 -0.258364 2 1 0 -0.819400 -1.277662 -1.318938 3 1 0 -1.297723 -2.127874 0.195557 4 6 0 -1.411934 -0.002413 0.277055 5 1 0 -1.804318 -0.004819 1.278795 6 6 0 -0.978401 1.205672 -0.254281 7 1 0 -0.828491 1.280099 -1.315413 8 1 0 -1.302610 2.123536 0.204092 9 6 0 0.975404 1.207686 0.254534 10 1 0 0.825349 1.281867 1.315699 11 1 0 1.297140 2.126358 -0.204152 12 6 0 1.412194 0.000885 -0.277568 13 1 0 1.803408 -0.000690 -1.279766 14 6 0 0.977648 -1.204750 0.258604 15 1 0 0.823175 -1.274868 1.319435 16 1 0 1.302827 -2.124706 -0.195195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902200 4.0365875 2.4722851 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 231.7851755913 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) = -231.619319515 A.U. after 11 cycles Convg = 0.2742D-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 0.000000816 0.000142306 0.000008467 2 1 0.000045661 -0.000049849 0.000027427 3 1 -0.000025648 0.000034534 0.000009719 4 6 -0.000301663 0.000031545 -0.000578815 5 1 -0.000028732 -0.000065993 -0.000029709 6 6 0.000235853 0.000019569 0.000241614 7 1 -0.000039544 -0.000160894 0.000183367 8 1 0.000000017 0.000070026 -0.000032796 9 6 -0.000089185 -0.000003608 0.000059283 10 1 -0.000030443 0.000173543 -0.000038805 11 1 -0.000054330 -0.000083729 -0.000026769 12 6 0.000234234 0.000039178 0.000043157 13 1 0.000005929 0.000019050 0.000013307 14 6 0.000062904 -0.000262984 0.000170656 15 1 0.000063844 0.000083337 -0.000028141 16 1 -0.000079710 0.000013968 -0.000021962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578815 RMS 0.000135150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000166021 RMS 0.000030394 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02046 -0.00001 0.00525 0.00689 0.00740 Eigenvalues --- 0.00809 0.00874 0.00930 0.01059 0.01103 Eigenvalues --- 0.01182 0.01203 0.01228 0.01363 0.01421 Eigenvalues --- 0.01500 0.01631 0.01959 0.01964 0.02525 Eigenvalues --- 0.03153 0.03468 0.03607 0.04605 0.05715 Eigenvalues --- 0.05741 0.06257 0.07270 0.18338 0.23269 Eigenvalues --- 0.23660 0.26413 0.26553 0.27360 0.28525 Eigenvalues --- 0.29610 0.31661 0.31872 0.32003 0.33627 Eigenvalues --- 0.39055 0.39091 Eigenvectors required to have negative eigenvalues: R5 R20 R7 R22 R26 1 0.31433 -0.29894 0.19705 -0.18884 -0.18138 R9 R10 R6 D6 R21 1 0.17264 0.15672 0.15540 -0.14082 -0.13797 RFO step: Lambda0=3.443194821D-07 Lambda=-5.60872535D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.03288020 RMS(Int)= 0.00149775 Iteration 2 RMS(Cart)= 0.00076791 RMS(Int)= 0.00083024 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00083024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02996 0.00005 0.00000 -0.00103 -0.00088 2.02908 R2 2.03337 -0.00003 0.00000 -0.00033 -0.00010 2.03327 R3 2.62494 0.00000 0.00000 -0.00735 -0.00598 2.61896 R4 5.05579 0.00002 0.00000 0.04139 0.04043 5.09622 R5 3.81675 0.00004 0.00000 0.02834 0.02839 3.84514 R6 4.52223 -0.00002 0.00000 0.01598 0.01663 4.53886 R7 4.64167 0.00000 0.00000 0.01581 0.01642 4.65809 R8 5.24349 0.00000 0.00000 0.07262 0.07198 5.31547 R9 4.52089 0.00001 0.00000 -0.00735 -0.00688 4.51401 R10 4.64175 0.00002 0.00000 0.02242 0.02292 4.66467 R11 2.03306 0.00004 0.00000 -0.00024 -0.00024 2.03283 R12 2.62511 0.00017 0.00000 -0.00261 -0.00076 2.62436 R13 5.05805 0.00008 0.00000 -0.04328 -0.04500 5.01306 R14 5.25520 0.00001 0.00000 -0.09423 -0.09478 5.16042 R15 5.43877 0.00009 0.00000 -0.00706 -0.00723 5.43154 R16 5.05517 0.00005 0.00000 0.03845 0.03766 5.09283 R17 5.24426 -0.00001 0.00000 0.09176 0.09110 5.33536 R18 2.03004 0.00006 0.00000 -0.00141 -0.00044 2.02960 R19 2.03327 0.00003 0.00000 -0.00304 -0.00252 2.03075 R20 3.81531 -0.00003 0.00000 -0.01007 -0.01061 3.80470 R21 4.52121 -0.00005 0.00000 0.03033 0.03044 4.55165 R22 4.63975 -0.00001 0.00000 -0.02780 -0.02734 4.61242 R23 5.05903 0.00002 0.00000 -0.04575 -0.04721 5.01182 R24 4.52115 -0.00005 0.00000 -0.00547 -0.00529 4.51586 R25 5.25540 0.00000 0.00000 -0.13970 -0.14044 5.11496 R26 4.64068 0.00000 0.00000 -0.01917 -0.01835 4.62233 R27 2.03011 0.00004 0.00000 0.00121 0.00205 2.03216 R28 2.03342 -0.00001 0.00000 -0.00220 -0.00150 2.03193 R29 2.62549 0.00007 0.00000 -0.00201 -0.00046 2.62502 R30 2.03306 0.00001 0.00000 -0.00032 -0.00032 2.03274 R31 2.62520 -0.00004 0.00000 -0.00293 -0.00154 2.62366 R32 2.03015 0.00002 0.00000 0.00157 0.00167 2.03182 R33 2.03354 -0.00007 0.00000 -0.00062 -0.00047 2.03307 A1 1.98654 0.00000 0.00000 0.00203 0.00205 1.98859 A2 2.07478 0.00005 0.00000 -0.00010 0.00031 2.07509 A3 2.14172 -0.00002 0.00000 -0.02424 -0.02499 2.11673 A4 1.43717 -0.00002 0.00000 -0.03991 -0.03937 1.39780 A5 2.07723 -0.00004 0.00000 0.00359 0.00335 2.08058 A6 2.28781 -0.00001 0.00000 -0.00997 -0.01056 2.27725 A7 1.49390 -0.00001 0.00000 -0.02316 -0.02263 1.47127 A8 1.51866 0.00001 0.00000 0.02102 0.02185 1.54051 A9 2.22166 -0.00001 0.00000 0.00730 0.00511 2.22677 A10 0.85945 0.00000 0.00000 -0.00796 -0.00743 0.85202 A11 0.85202 -0.00003 0.00000 -0.00576 -0.00546 0.84657 A12 0.76093 -0.00001 0.00000 -0.00176 -0.00177 0.75917 A13 2.06206 0.00002 0.00000 0.00370 0.00386 2.06592 A14 2.10447 -0.00007 0.00000 -0.00021 -0.00110 2.10337 A15 1.67924 -0.00002 0.00000 0.01969 0.01888 1.69812 A16 1.86645 0.00001 0.00000 -0.00278 -0.00445 1.86200 A17 2.06225 0.00004 0.00000 0.00041 0.00081 2.06306 A18 1.91150 0.00001 0.00000 -0.02470 -0.02484 1.88666 A19 1.51746 0.00000 0.00000 -0.02990 -0.02919 1.48827 A20 2.13805 0.00001 0.00000 0.00603 0.00566 2.14371 A21 1.90839 0.00002 0.00000 0.03152 0.03140 1.93978 A22 1.51375 0.00001 0.00000 0.03645 0.03661 1.55036 A23 1.68048 -0.00005 0.00000 -0.01582 -0.01684 1.66364 A24 1.86614 -0.00003 0.00000 -0.00220 -0.00364 1.86250 A25 0.93528 -0.00001 0.00000 -0.00144 -0.00104 0.93424 A26 1.03805 0.00000 0.00000 -0.00829 -0.00793 1.03012 A27 0.76989 0.00002 0.00000 0.00293 0.00342 0.77332 A28 1.03735 0.00001 0.00000 -0.00534 -0.00495 1.03240 A29 0.95637 0.00002 0.00000 -0.01359 -0.01321 0.94316 A30 0.77074 0.00000 0.00000 -0.00718 -0.00690 0.76384 A31 2.07330 0.00010 0.00000 -0.01853 -0.01797 2.05534 A32 2.07703 -0.00005 0.00000 0.02458 0.02453 2.10156 A33 2.22376 -0.00001 0.00000 -0.01159 -0.01496 2.20880 A34 1.98642 -0.00003 0.00000 0.00478 0.00439 1.99080 A35 2.14216 -0.00002 0.00000 0.00710 0.00337 2.14553 A36 1.43523 -0.00005 0.00000 0.04187 0.04345 1.47868 A37 1.49116 -0.00002 0.00000 0.04041 0.04192 1.53308 A38 1.52146 0.00001 0.00000 -0.04681 -0.04525 1.47620 A39 2.28721 0.00002 0.00000 0.00493 0.00275 2.28996 A40 0.76111 0.00001 0.00000 0.00059 0.00063 0.76174 A41 0.85902 0.00004 0.00000 -0.00122 -0.00053 0.85849 A42 0.85174 0.00001 0.00000 0.01122 0.01186 0.86359 A43 0.85887 0.00007 0.00000 -0.00017 0.00069 0.85956 A44 0.85185 0.00002 0.00000 0.01172 0.01232 0.86416 A45 2.28664 0.00004 0.00000 -0.00144 -0.00315 2.28349 A46 0.76095 0.00001 0.00000 0.00262 0.00272 0.76367 A47 2.14216 -0.00001 0.00000 0.03163 0.02827 2.17043 A48 1.49059 -0.00002 0.00000 0.03218 0.03385 1.52445 A49 1.43535 -0.00004 0.00000 0.06208 0.06346 1.49881 A50 1.52098 0.00001 0.00000 -0.05111 -0.04967 1.47131 A51 2.22397 0.00000 0.00000 -0.01448 -0.01818 2.20579 A52 1.98655 -0.00002 0.00000 0.00228 0.00186 1.98841 A53 2.07396 0.00004 0.00000 -0.01657 -0.01580 2.05816 A54 2.07638 -0.00001 0.00000 0.01815 0.01814 2.09452 A55 0.93534 0.00001 0.00000 -0.00153 -0.00107 0.93427 A56 1.03741 0.00004 0.00000 -0.00291 -0.00256 1.03485 A57 1.68002 -0.00001 0.00000 -0.01586 -0.01709 1.66293 A58 1.90759 0.00002 0.00000 0.02222 0.02208 1.92967 A59 0.77076 0.00001 0.00000 -0.00584 -0.00551 0.76525 A60 1.03846 0.00001 0.00000 -0.00464 -0.00424 1.03422 A61 0.95685 0.00004 0.00000 -0.00822 -0.00787 0.94898 A62 1.86621 0.00000 0.00000 0.00208 0.00034 1.86655 A63 1.51293 0.00001 0.00000 0.02636 0.02670 1.53963 A64 0.76965 0.00005 0.00000 0.00501 0.00536 0.77501 A65 2.13688 0.00002 0.00000 -0.00612 -0.00648 2.13040 A66 1.91078 0.00000 0.00000 -0.03435 -0.03456 1.87623 A67 1.67889 0.00002 0.00000 0.01834 0.01773 1.69662 A68 1.51678 -0.00002 0.00000 -0.04187 -0.04126 1.47552 A69 1.86628 0.00005 0.00000 -0.00099 -0.00259 1.86369 A70 2.06276 0.00000 0.00000 -0.00007 0.00035 2.06311 A71 2.10328 -0.00001 0.00000 -0.00339 -0.00436 2.09893 A72 2.06237 0.00001 0.00000 0.00394 0.00420 2.06656 A73 0.76091 0.00000 0.00000 -0.00127 -0.00130 0.75961 A74 0.85959 0.00001 0.00000 -0.00591 -0.00545 0.85414 A75 2.14259 -0.00003 0.00000 -0.00877 -0.00961 2.13298 A76 1.49358 -0.00001 0.00000 -0.02966 -0.02914 1.46444 A77 0.85213 -0.00002 0.00000 -0.00664 -0.00629 0.84584 A78 2.22184 0.00000 0.00000 0.00637 0.00423 2.22607 A79 1.43803 -0.00004 0.00000 -0.02605 -0.02542 1.41261 A80 1.51859 0.00001 0.00000 0.01789 0.01877 1.53736 A81 2.28774 0.00000 0.00000 -0.01460 -0.01520 2.27253 A82 2.07457 0.00003 0.00000 -0.00555 -0.00512 2.06946 A83 2.07676 -0.00001 0.00000 0.00308 0.00274 2.07950 A84 1.98676 -0.00001 0.00000 0.00317 0.00335 1.99010 D1 2.87144 0.00001 0.00000 -0.02453 -0.02424 2.84720 D2 -0.62481 0.00001 0.00000 -0.01221 -0.01264 -0.63745 D3 -1.38596 0.00002 0.00000 -0.03991 -0.04021 -1.42618 D4 -1.74103 0.00003 0.00000 -0.06036 -0.06007 -1.80109 D5 0.31557 0.00000 0.00000 -0.03530 -0.03549 0.28008 D6 3.10251 -0.00001 0.00000 -0.02298 -0.02390 3.07861 D7 2.34135 0.00001 0.00000 -0.05067 -0.05147 2.28988 D8 1.98629 0.00001 0.00000 -0.07113 -0.07132 1.91496 D9 -1.61015 0.00002 0.00000 -0.07751 -0.07743 -1.68758 D10 1.17679 0.00001 0.00000 -0.06518 -0.06583 1.11096 D11 0.41563 0.00003 0.00000 -0.09288 -0.09341 0.32222 D12 0.06057 0.00003 0.00000 -0.11334 -0.11326 -0.05269 D13 -2.54962 -0.00001 0.00000 0.01237 0.01195 -2.53766 D14 -3.00810 -0.00001 0.00000 0.00042 0.00008 -3.00802 D15 -2.15875 0.00001 0.00000 0.07139 0.07105 -2.08770 D16 1.98097 0.00000 0.00000 0.07129 0.07134 2.05231 D17 -2.06729 -0.00001 0.00000 -0.06776 -0.06815 -2.13544 D18 -2.52578 -0.00001 0.00000 -0.07971 -0.08002 -2.60580 D19 -1.67643 0.00000 0.00000 -0.00874 -0.00904 -1.68547 D20 2.46330 0.00000 0.00000 -0.00884 -0.00876 2.45453 D21 -3.09561 -0.00001 0.00000 -0.07203 -0.07204 3.11553 D22 2.72909 -0.00001 0.00000 -0.08398 -0.08391 2.64517 D23 -2.70475 0.00001 0.00000 -0.01301 -0.01294 -2.71769 D24 1.43497 0.00000 0.00000 -0.01311 -0.01266 1.42232 D25 0.90043 0.00001 0.00000 0.05469 0.05498 0.95540 D26 0.63022 -0.00004 0.00000 -0.05796 -0.05717 0.57305 D27 -3.10041 -0.00001 0.00000 -0.03672 -0.03556 -3.13597 D28 -1.16875 -0.00005 0.00000 -0.09362 -0.09293 -1.26169 D29 -2.86606 -0.00004 0.00000 -0.04498 -0.04499 -2.91105 D30 -0.31351 -0.00002 0.00000 -0.02374 -0.02337 -0.33688 D31 1.61815 -0.00005 0.00000 -0.08064 -0.08075 1.53740 D32 1.39419 -0.00004 0.00000 -0.07260 -0.07193 1.32226 D33 -2.33644 -0.00002 0.00000 -0.05137 -0.05032 -2.38676 D34 -0.40479 -0.00006 0.00000 -0.10827 -0.10769 -0.51248 D35 1.75093 -0.00006 0.00000 -0.08722 -0.08684 1.66409 D36 -1.97970 -0.00003 0.00000 -0.06598 -0.06523 -2.04493 D37 -0.04804 -0.00007 0.00000 -0.12288 -0.12260 -0.17065 D38 1.67902 -0.00003 0.00000 -0.03514 -0.03441 1.64461 D39 2.70774 -0.00005 0.00000 -0.03698 -0.03690 2.67085 D40 2.15087 -0.00002 0.00000 0.09297 0.09341 2.24428 D41 -2.46048 -0.00001 0.00000 -0.03016 -0.02997 -2.49045 D42 -1.43176 -0.00003 0.00000 -0.03200 -0.03246 -1.46422 D43 -1.98863 0.00000 0.00000 0.09795 0.09785 -1.89078 D44 2.07584 -0.00002 0.00000 -0.08660 -0.08626 1.98957 D45 3.10456 -0.00004 0.00000 -0.08845 -0.08875 3.01581 D46 2.54768 -0.00001 0.00000 0.04150 0.04156 2.58924 D47 2.53493 -0.00002 0.00000 -0.09007 -0.08987 2.44506 D48 -2.71953 -0.00004 0.00000 -0.09191 -0.09236 -2.81189 D49 3.00678 -0.00001 0.00000 0.03803 0.03795 3.04473 D50 2.41856 0.00001 0.00000 0.00957 0.00975 2.42831 D51 -2.41979 0.00002 0.00000 -0.00364 -0.00353 -2.42332 D52 3.13721 0.00000 0.00000 0.07906 0.07912 -3.06685 D53 -3.13883 0.00003 0.00000 -0.07455 -0.07470 3.06965 D54 -1.69400 0.00005 0.00000 -0.08775 -0.08798 -1.78198 D55 -2.42018 0.00002 0.00000 -0.00505 -0.00533 -2.42552 D56 1.70053 0.00001 0.00000 -0.05533 -0.05538 1.64516 D57 -3.13781 0.00002 0.00000 -0.06853 -0.06866 3.07671 D58 2.41918 0.00000 0.00000 0.01416 0.01399 2.43318 D59 2.46234 0.00001 0.00000 -0.01550 -0.01548 2.44685 D60 1.43417 0.00001 0.00000 -0.01985 -0.01944 1.41473 D61 1.98050 -0.00002 0.00000 0.06561 0.06550 2.04600 D62 -1.67745 0.00004 0.00000 -0.01151 -0.01179 -1.68924 D63 -2.70562 0.00003 0.00000 -0.01586 -0.01574 -2.72136 D64 -2.15929 0.00001 0.00000 0.06960 0.06920 -2.09010 D65 -2.06791 0.00001 0.00000 -0.06859 -0.06894 -2.13685 D66 -3.09608 0.00001 0.00000 -0.07294 -0.07289 3.11421 D67 -2.54975 -0.00002 0.00000 0.01251 0.01204 -2.53771 D68 -2.52647 0.00001 0.00000 -0.07904 -0.07950 -2.60597 D69 2.72855 0.00001 0.00000 -0.08339 -0.08345 2.64510 D70 -3.00831 -0.00002 0.00000 0.00207 0.00149 -3.00682 D71 -0.90030 0.00000 0.00000 -0.04926 -0.04952 -0.94982 D72 -2.02511 -0.00001 0.00000 -0.08034 -0.08059 -2.10570 D73 2.54793 -0.00004 0.00000 0.05138 0.05160 2.59953 D74 3.00683 -0.00003 0.00000 0.04682 0.04704 3.05387 D75 -1.98889 -0.00001 0.00000 0.10267 0.10286 -1.88603 D76 2.15069 -0.00003 0.00000 0.10154 0.10208 2.25277 D77 2.07540 -0.00002 0.00000 -0.08145 -0.08117 1.99423 D78 2.53430 -0.00002 0.00000 -0.08601 -0.08574 2.44857 D79 -2.46142 0.00000 0.00000 -0.03015 -0.02991 -2.49133 D80 1.67816 -0.00001 0.00000 -0.03129 -0.03069 1.64747 D81 3.10433 -0.00003 0.00000 -0.08539 -0.08578 3.01856 D82 -2.71995 -0.00003 0.00000 -0.08995 -0.09034 -2.81029 D83 -1.43249 -0.00001 0.00000 -0.03409 -0.03452 -1.46701 D84 2.70709 -0.00003 0.00000 -0.03523 -0.03530 2.67179 D85 2.02598 -0.00004 0.00000 0.08698 0.08716 2.11314 D86 -0.40582 -0.00003 0.00000 -0.11533 -0.11430 -0.52012 D87 -0.04938 -0.00002 0.00000 -0.13156 -0.13099 -0.18037 D88 1.61606 -0.00001 0.00000 -0.09905 -0.09884 1.51722 D89 -1.16976 -0.00003 0.00000 -0.10134 -0.10028 -1.27004 D90 1.39408 -0.00005 0.00000 -0.05047 -0.04981 1.34427 D91 1.75052 -0.00004 0.00000 -0.06670 -0.06650 1.68402 D92 -2.86723 -0.00003 0.00000 -0.03419 -0.03435 -2.90158 D93 0.63014 -0.00005 0.00000 -0.03648 -0.03579 0.59435 D94 -2.33626 -0.00003 0.00000 -0.04272 -0.04162 -2.37788 D95 -1.97982 -0.00003 0.00000 -0.05895 -0.05831 -2.03813 D96 -0.31438 -0.00002 0.00000 -0.02645 -0.02616 -0.34054 D97 -3.10020 -0.00003 0.00000 -0.02874 -0.02760 -3.12780 D98 0.41645 -0.00001 0.00000 -0.09008 -0.09041 0.32605 D99 -1.38633 0.00002 0.00000 -0.05168 -0.05192 -1.43825 D100 2.34174 0.00000 0.00000 -0.05400 -0.05477 2.28697 D101 0.06156 -0.00001 0.00000 -0.11132 -0.11110 -0.04954 D102 -1.74123 0.00002 0.00000 -0.07292 -0.07261 -1.81384 D103 1.98685 0.00000 0.00000 -0.07524 -0.07547 1.91138 D104 1.17753 -0.00001 0.00000 -0.06087 -0.06145 1.11609 D105 -0.62525 0.00002 0.00000 -0.02247 -0.02296 -0.64822 D106 3.10282 0.00000 0.00000 -0.02479 -0.02582 3.07701 D107 -1.60837 -0.00002 0.00000 -0.06236 -0.06212 -1.67049 D108 2.87203 0.00001 0.00000 -0.02396 -0.02364 2.84839 D109 0.31692 -0.00001 0.00000 -0.02628 -0.02649 0.29043 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.157519 0.001800 NO RMS Displacement 0.032916 0.001200 NO Predicted change in Energy=-4.157351D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575129 1.348667 -0.117153 2 1 0 0.260634 1.613410 0.502796 3 1 0 -0.316989 1.175150 -1.147173 4 6 0 -1.825471 1.861798 0.189510 5 1 0 -2.590942 1.828284 -0.565552 6 6 0 -2.215086 2.026396 1.512285 7 1 0 -1.455946 2.275140 2.230163 8 1 0 -3.186966 2.419606 1.748194 9 6 0 -2.454575 0.109372 2.079102 10 1 0 -3.229490 -0.154295 1.381672 11 1 0 -2.804638 0.255581 3.085204 12 6 0 -1.178468 -0.390825 1.853354 13 1 0 -0.458168 -0.324488 2.649503 14 6 0 -0.715094 -0.566273 0.556395 15 1 0 -1.405953 -0.903570 -0.195261 16 1 0 0.296658 -0.897816 0.401799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073743 0.000000 3 H 1.075958 1.802253 0.000000 4 C 1.385894 2.124071 2.129254 0.000000 5 H 2.120046 3.052707 2.436334 1.075726 0.000000 6 C 2.409117 2.705330 3.376405 1.388750 2.120831 7 H 2.672842 2.523555 3.730094 2.114632 3.050233 8 H 3.383507 3.753253 4.262462 2.143435 2.461366 9 C 3.145108 3.481268 4.014226 2.652796 3.157127 10 H 3.398676 4.009759 4.079846 2.730778 2.851323 11 H 4.052239 4.231835 4.994700 3.453078 3.980839 12 C 2.696802 2.812824 3.492504 2.874247 3.573602 13 H 3.235353 2.980013 4.084555 3.563836 4.418113 14 C 2.034760 2.388710 2.468438 2.695008 3.242140 15 H 2.401862 3.098384 2.532401 2.823349 3.000723 16 H 2.464956 2.513514 2.659524 3.487688 4.087251 6 7 8 9 10 6 C 0.000000 7 H 1.074019 0.000000 8 H 1.074625 1.802663 0.000000 9 C 2.013360 2.389693 2.446033 0.000000 10 H 2.408627 3.125308 2.600213 1.075370 0.000000 11 H 2.440785 2.574623 2.572309 1.075250 1.802919 12 C 2.652142 2.706723 3.455958 1.389103 2.117811 13 H 3.147487 2.815932 3.973505 2.121139 3.052308 14 C 3.144142 3.379939 4.055367 2.408511 2.678244 15 H 3.486418 3.998672 4.241759 2.701552 2.524563 16 H 4.011614 4.059826 4.995368 3.375952 3.734527 11 12 13 14 15 11 H 0.000000 12 C 2.140030 0.000000 13 H 2.456062 1.075679 0.000000 14 C 3.381791 1.388380 2.122633 0.000000 15 H 3.749854 2.124024 3.053901 1.075194 0.000000 16 H 4.260167 2.130738 2.439393 1.075855 1.804272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007627 -1.197136 -0.222608 2 1 0 -0.874490 -1.304935 -1.282597 3 1 0 -1.329451 -2.097526 0.270763 4 6 0 -1.409149 0.030214 0.280474 5 1 0 -1.803501 0.068408 1.280581 6 6 0 -0.949634 1.210356 -0.289383 7 1 0 -0.761684 1.215280 -1.346817 8 1 0 -1.257983 2.161125 0.105306 9 6 0 0.978055 1.187137 0.291215 10 1 0 0.811687 1.202215 1.353532 11 1 0 1.304889 2.128637 -0.112419 12 6 0 1.409160 -0.002042 -0.282902 13 1 0 1.790920 0.027745 -1.288117 14 6 0 0.977427 -1.220429 0.223789 15 1 0 0.856121 -1.321090 1.287365 16 1 0 1.274102 -2.128462 -0.271108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5995023 4.0357343 2.4786660 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 231.9326944679 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) = -231.618834402 A.U. after 12 cycles Convg = 0.5643D-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 0.000760714 0.000823348 0.000477123 2 1 0.000310590 -0.000147051 0.000229387 3 1 -0.000074715 0.000348467 0.000131124 4 6 -0.001560853 0.001779069 -0.003716628 5 1 -0.000122007 -0.000255980 -0.000108278 6 6 0.001585061 -0.003842946 0.002141313 7 1 -0.001081826 0.001353980 0.001257015 8 1 -0.000665537 0.000665084 -0.001609178 9 6 -0.001199560 0.001964852 -0.001469817 10 1 -0.000605660 0.001118433 0.001123540 11 1 0.000909828 -0.000938875 0.000737342 12 6 0.003037658 -0.001575416 -0.000444889 13 1 0.000229269 0.000083893 0.000040380 14 6 -0.002023072 -0.002139199 0.001448742 15 1 0.000735333 0.001122446 -0.000247772 16 1 -0.000235224 -0.000360105 0.000010595 ------------------------------------------------------------------- Cartesian Forces: Max 0.003842946 RMS 0.001358665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000929296 RMS 0.000280079 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02042 0.00155 0.00530 0.00707 0.00741 Eigenvalues --- 0.00810 0.00874 0.00931 0.01062 0.01108 Eigenvalues --- 0.01182 0.01212 0.01234 0.01366 0.01427 Eigenvalues --- 0.01503 0.01631 0.01960 0.01965 0.02531 Eigenvalues --- 0.03154 0.03467 0.03609 0.04611 0.05720 Eigenvalues --- 0.05786 0.06262 0.07361 0.18381 0.23243 Eigenvalues --- 0.23692 0.26382 0.26634 0.27373 0.28528 Eigenvalues --- 0.29614 0.31646 0.31905 0.32028 0.33606 Eigenvalues --- 0.39056 0.39091 Eigenvectors required to have negative eigenvalues: R5 R20 R7 R22 R26 1 0.31679 -0.29808 0.19827 -0.19231 -0.18385 R9 R10 R6 D6 D5 1 0.17169 0.15934 0.15827 -0.14536 -0.13190 RFO step: Lambda0=1.248387429D-04 Lambda=-8.31037864D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02101089 RMS(Int)= 0.00061982 Iteration 2 RMS(Cart)= 0.00031835 RMS(Int)= 0.00035651 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00035651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02908 0.00019 0.00000 0.00074 0.00084 2.02992 R2 2.03327 -0.00028 0.00000 0.00003 0.00010 2.03336 R3 2.61896 0.00028 0.00000 0.00773 0.00824 2.62720 R4 5.09622 0.00001 0.00000 -0.02729 -0.02763 5.06859 R5 3.84514 0.00037 0.00000 -0.02910 -0.02907 3.81606 R6 4.53886 -0.00029 0.00000 -0.02680 -0.02651 4.51235 R7 4.65809 0.00018 0.00000 -0.01371 -0.01348 4.64461 R8 5.31547 -0.00008 0.00000 -0.04021 -0.04045 5.27502 R9 4.51401 0.00026 0.00000 -0.00141 -0.00122 4.51279 R10 4.66467 0.00031 0.00000 -0.01876 -0.01858 4.64609 R11 2.03283 0.00017 0.00000 0.00008 0.00008 2.03290 R12 2.62436 0.00069 0.00000 -0.00147 -0.00080 2.62356 R13 5.01306 0.00019 0.00000 0.03532 0.03459 5.04764 R14 5.16042 0.00024 0.00000 0.05292 0.05282 5.21325 R15 5.43154 0.00083 0.00000 0.00901 0.00893 5.44047 R16 5.09283 0.00041 0.00000 -0.02343 -0.02369 5.06914 R17 5.33536 -0.00013 0.00000 -0.05866 -0.05894 5.27642 R18 2.02960 0.00048 0.00000 0.00004 0.00059 2.03020 R19 2.03075 0.00048 0.00000 0.00215 0.00234 2.03308 R20 3.80470 -0.00065 0.00000 0.01667 0.01641 3.82111 R21 4.55165 -0.00067 0.00000 -0.02632 -0.02636 4.52529 R22 4.61242 -0.00001 0.00000 0.03535 0.03549 4.64791 R23 5.01182 0.00007 0.00000 0.03512 0.03458 5.04640 R24 4.51586 -0.00014 0.00000 0.01184 0.01181 4.52768 R25 5.11496 0.00077 0.00000 0.09784 0.09756 5.21252 R26 4.62233 0.00001 0.00000 0.02519 0.02556 4.64789 R27 2.03216 0.00009 0.00000 -0.00289 -0.00237 2.02979 R28 2.03193 0.00023 0.00000 0.00120 0.00153 2.03346 R29 2.62502 0.00070 0.00000 -0.00107 -0.00057 2.62445 R30 2.03274 0.00019 0.00000 0.00033 0.00033 2.03307 R31 2.62366 -0.00093 0.00000 0.00248 0.00297 2.62662 R32 2.03182 -0.00019 0.00000 -0.00217 -0.00212 2.02970 R33 2.03307 -0.00010 0.00000 0.00021 0.00026 2.03333 A1 1.98859 0.00000 0.00000 -0.00272 -0.00270 1.98588 A2 2.07509 0.00040 0.00000 -0.00091 -0.00081 2.07427 A3 2.11673 -0.00015 0.00000 0.01975 0.01960 2.13634 A4 1.39780 -0.00013 0.00000 0.02541 0.02557 1.42337 A5 2.08058 -0.00035 0.00000 -0.00522 -0.00538 2.07520 A6 2.27725 -0.00014 0.00000 0.01091 0.01075 2.28800 A7 1.47127 -0.00009 0.00000 0.01419 0.01435 1.48562 A8 1.54051 0.00015 0.00000 -0.00931 -0.00893 1.53158 A9 2.22677 -0.00008 0.00000 0.00113 0.00033 2.22711 A10 0.85202 -0.00004 0.00000 0.00687 0.00708 0.85910 A11 0.84657 -0.00030 0.00000 0.00329 0.00336 0.84993 A12 0.75917 -0.00011 0.00000 0.00196 0.00199 0.76115 A13 2.06592 0.00023 0.00000 -0.00153 -0.00154 2.06438 A14 2.10337 -0.00059 0.00000 -0.00129 -0.00150 2.10188 A15 1.69812 -0.00021 0.00000 -0.01458 -0.01486 1.68326 A16 1.86200 0.00011 0.00000 0.00379 0.00306 1.86506 A17 2.06306 0.00028 0.00000 -0.00029 -0.00022 2.06284 A18 1.88666 0.00008 0.00000 0.01361 0.01357 1.90023 A19 1.48827 0.00005 0.00000 0.01539 0.01580 1.50407 A20 2.14371 0.00008 0.00000 -0.00527 -0.00540 2.13831 A21 1.93978 0.00009 0.00000 -0.01984 -0.01986 1.91992 A22 1.55036 0.00012 0.00000 -0.02324 -0.02320 1.52716 A23 1.66364 -0.00053 0.00000 0.01156 0.01124 1.67488 A24 1.86250 -0.00033 0.00000 0.00605 0.00560 1.86810 A25 0.93424 -0.00019 0.00000 0.00045 0.00058 0.93482 A26 1.03012 -0.00002 0.00000 0.00638 0.00651 1.03663 A27 0.77332 0.00021 0.00000 -0.00069 -0.00051 0.77281 A28 1.03240 0.00008 0.00000 0.00670 0.00681 1.03922 A29 0.94316 0.00027 0.00000 0.01390 0.01402 0.95719 A30 0.76384 -0.00011 0.00000 0.00494 0.00502 0.76886 A31 2.05534 0.00084 0.00000 0.01831 0.01847 2.07380 A32 2.10156 -0.00068 0.00000 -0.02156 -0.02148 2.08009 A33 2.20880 0.00018 0.00000 0.00840 0.00704 2.21584 A34 1.99080 -0.00038 0.00000 -0.00459 -0.00480 1.98601 A35 2.14553 0.00019 0.00000 0.00107 -0.00093 2.14460 A36 1.47868 -0.00031 0.00000 -0.03078 -0.02993 1.44875 A37 1.53308 -0.00024 0.00000 -0.02855 -0.02782 1.50526 A38 1.47620 0.00039 0.00000 0.03413 0.03471 1.51092 A39 2.28996 0.00034 0.00000 0.00240 0.00139 2.29134 A40 0.76174 0.00004 0.00000 -0.00177 -0.00176 0.75999 A41 0.85849 0.00037 0.00000 0.00183 0.00205 0.86053 A42 0.86359 0.00005 0.00000 -0.01095 -0.01065 0.85294 A43 0.85956 0.00045 0.00000 -0.00038 -0.00005 0.85951 A44 0.86416 0.00003 0.00000 -0.01150 -0.01123 0.85294 A45 2.28349 0.00039 0.00000 0.00800 0.00725 2.29074 A46 0.76367 0.00010 0.00000 -0.00410 -0.00403 0.75964 A47 2.17043 0.00004 0.00000 -0.02562 -0.02734 2.14309 A48 1.52445 -0.00021 0.00000 -0.02017 -0.01928 1.50516 A49 1.49881 -0.00048 0.00000 -0.05180 -0.05108 1.44773 A50 1.47131 0.00043 0.00000 0.03903 0.03955 1.51086 A51 2.20579 0.00019 0.00000 0.01054 0.00901 2.21480 A52 1.98841 -0.00029 0.00000 -0.00161 -0.00176 1.98665 A53 2.05816 0.00063 0.00000 0.01756 0.01783 2.07600 A54 2.09452 -0.00049 0.00000 -0.01599 -0.01591 2.07861 A55 0.93427 0.00001 0.00000 0.00026 0.00043 0.93470 A56 1.03485 0.00026 0.00000 0.00322 0.00332 1.03817 A57 1.66293 -0.00023 0.00000 0.01299 0.01251 1.67545 A58 1.92967 0.00004 0.00000 -0.01067 -0.01069 1.91897 A59 0.76525 0.00011 0.00000 0.00339 0.00351 0.76876 A60 1.03422 0.00009 0.00000 0.00162 0.00179 1.03601 A61 0.94898 0.00031 0.00000 0.00631 0.00640 0.95538 A62 1.86655 -0.00015 0.00000 0.00220 0.00151 1.86806 A63 1.53963 0.00000 0.00000 -0.01370 -0.01353 1.52610 A64 0.77501 0.00028 0.00000 -0.00286 -0.00277 0.77224 A65 2.13040 0.00016 0.00000 0.00719 0.00708 2.13749 A66 1.87623 0.00009 0.00000 0.02337 0.02330 1.89952 A67 1.69662 -0.00001 0.00000 -0.01314 -0.01328 1.68334 A68 1.47552 0.00001 0.00000 0.02746 0.02774 1.50326 A69 1.86369 0.00032 0.00000 0.00111 0.00050 1.86419 A70 2.06311 0.00014 0.00000 -0.00081 -0.00073 2.06238 A71 2.09893 -0.00030 0.00000 0.00407 0.00377 2.10270 A72 2.06656 0.00015 0.00000 -0.00283 -0.00273 2.06383 A73 0.75961 -0.00007 0.00000 0.00135 0.00135 0.76096 A74 0.85414 0.00013 0.00000 0.00447 0.00464 0.85878 A75 2.13298 -0.00033 0.00000 0.00339 0.00317 2.13615 A76 1.46444 -0.00013 0.00000 0.02017 0.02035 1.48479 A77 0.84584 -0.00016 0.00000 0.00420 0.00431 0.85015 A78 2.22607 0.00007 0.00000 0.00155 0.00078 2.22685 A79 1.41261 -0.00039 0.00000 0.01052 0.01072 1.42333 A80 1.53736 0.00006 0.00000 -0.00689 -0.00649 1.53087 A81 2.27253 -0.00002 0.00000 0.01471 0.01458 2.28711 A82 2.06946 0.00063 0.00000 0.00611 0.00626 2.07572 A83 2.07950 -0.00031 0.00000 -0.00508 -0.00531 2.07418 A84 1.99010 -0.00021 0.00000 -0.00414 -0.00397 1.98613 D1 2.84720 0.00008 0.00000 0.01318 0.01330 2.86050 D2 -0.63745 -0.00012 0.00000 0.00301 0.00284 -0.63461 D3 -1.42618 0.00012 0.00000 0.01938 0.01928 -1.40690 D4 -1.80109 0.00027 0.00000 0.03302 0.03323 -1.76786 D5 0.28008 -0.00003 0.00000 0.03070 0.03059 0.31066 D6 3.07861 -0.00022 0.00000 0.02053 0.02013 3.09874 D7 2.28988 0.00002 0.00000 0.03690 0.03657 2.32645 D8 1.91496 0.00017 0.00000 0.05054 0.05052 1.96549 D9 -1.68758 0.00018 0.00000 0.04982 0.04990 -1.63768 D10 1.11096 -0.00001 0.00000 0.03965 0.03944 1.15040 D11 0.32222 0.00023 0.00000 0.05602 0.05588 0.37811 D12 -0.05269 0.00037 0.00000 0.06966 0.06984 0.01714 D13 -2.53766 0.00007 0.00000 -0.00633 -0.00649 -2.54416 D14 -3.00802 0.00012 0.00000 0.00260 0.00244 -3.00558 D15 -2.08770 0.00004 0.00000 -0.04178 -0.04199 -2.12969 D16 2.05231 -0.00002 0.00000 -0.04369 -0.04366 2.00865 D17 -2.13544 0.00008 0.00000 0.03950 0.03938 -2.09606 D18 -2.60580 0.00012 0.00000 0.04843 0.04832 -2.55748 D19 -1.68547 0.00004 0.00000 0.00405 0.00389 -1.68159 D20 2.45453 -0.00001 0.00000 0.00215 0.00222 2.45675 D21 3.11553 0.00006 0.00000 0.04181 0.04179 -3.12587 D22 2.64517 0.00011 0.00000 0.05074 0.05072 2.69589 D23 -2.71769 0.00002 0.00000 0.00636 0.00629 -2.71140 D24 1.42232 -0.00003 0.00000 0.00445 0.00462 1.42694 D25 0.95540 -0.00006 0.00000 -0.03521 -0.03506 0.92035 D26 0.57305 0.00040 0.00000 0.03785 0.03823 0.61128 D27 -3.13597 -0.00014 0.00000 0.02178 0.02224 -3.11373 D28 -1.26169 -0.00005 0.00000 0.05958 0.05971 -1.20198 D29 -2.91105 0.00020 0.00000 0.02746 0.02752 -2.88353 D30 -0.33688 -0.00034 0.00000 0.01139 0.01154 -0.32534 D31 1.53740 -0.00025 0.00000 0.04919 0.04901 1.58641 D32 1.32226 0.00033 0.00000 0.04379 0.04407 1.36633 D33 -2.38676 -0.00021 0.00000 0.02772 0.02809 -2.35867 D34 -0.51248 -0.00012 0.00000 0.06552 0.06556 -0.44692 D35 1.66409 0.00014 0.00000 0.05182 0.05207 1.71616 D36 -2.04493 -0.00040 0.00000 0.03576 0.03609 -2.00884 D37 -0.17065 -0.00031 0.00000 0.07355 0.07356 -0.09709 D38 1.64461 -0.00010 0.00000 0.02387 0.02423 1.66885 D39 2.67085 -0.00018 0.00000 0.02394 0.02402 2.69487 D40 2.24428 -0.00057 0.00000 -0.06182 -0.06167 2.18261 D41 -2.49045 0.00009 0.00000 0.02024 0.02033 -2.47012 D42 -1.46422 0.00000 0.00000 0.02031 0.02012 -1.44410 D43 -1.89078 -0.00038 0.00000 -0.06545 -0.06558 -1.95636 D44 1.98957 0.00006 0.00000 0.05434 0.05445 2.04403 D45 3.01581 -0.00003 0.00000 0.05441 0.05424 3.07005 D46 2.58924 -0.00041 0.00000 -0.03135 -0.03145 2.55779 D47 2.44506 0.00000 0.00000 0.05586 0.05588 2.50094 D48 -2.81189 -0.00009 0.00000 0.05592 0.05567 -2.75622 D49 3.04473 -0.00048 0.00000 -0.02983 -0.03002 3.01471 D50 2.42831 -0.00002 0.00000 -0.00596 -0.00585 2.42246 D51 -2.42332 0.00015 0.00000 0.00432 0.00439 -2.41893 D52 -3.06685 -0.00014 0.00000 -0.04738 -0.04731 -3.11416 D53 3.06965 0.00042 0.00000 0.04959 0.04947 3.11912 D54 -1.78198 0.00059 0.00000 0.05987 0.05971 -1.72227 D55 -2.42552 0.00029 0.00000 0.00817 0.00801 -2.41751 D56 1.64516 0.00006 0.00000 0.02977 0.02970 1.67486 D57 3.07671 0.00023 0.00000 0.04005 0.03994 3.11665 D58 2.43318 -0.00007 0.00000 -0.01165 -0.01176 2.42142 D59 2.44685 0.00007 0.00000 0.01048 0.01051 2.45737 D60 1.41473 0.00015 0.00000 0.01289 0.01304 1.42777 D61 2.04600 -0.00003 0.00000 -0.03549 -0.03553 2.01046 D62 -1.68924 0.00014 0.00000 0.00899 0.00884 -1.68040 D63 -2.72136 0.00023 0.00000 0.01140 0.01137 -2.70999 D64 -2.09010 0.00004 0.00000 -0.03698 -0.03720 -2.12730 D65 -2.13685 0.00004 0.00000 0.04181 0.04168 -2.09517 D66 3.11421 0.00013 0.00000 0.04421 0.04421 -3.12477 D67 -2.53771 -0.00005 0.00000 -0.00417 -0.00436 -2.54207 D68 -2.60597 0.00011 0.00000 0.05026 0.05004 -2.55593 D69 2.64510 0.00019 0.00000 0.05266 0.05256 2.69766 D70 -3.00682 0.00001 0.00000 0.00428 0.00399 -3.00283 D71 -0.94982 -0.00022 0.00000 0.02853 0.02841 -0.92141 D72 -2.10570 0.00024 0.00000 0.05417 0.05397 -2.05173 D73 2.59953 -0.00046 0.00000 -0.03837 -0.03841 2.56112 D74 3.05387 -0.00045 0.00000 -0.03536 -0.03538 3.01848 D75 -1.88603 -0.00047 0.00000 -0.06773 -0.06772 -1.95375 D76 2.25277 -0.00067 0.00000 -0.06688 -0.06673 2.18604 D77 1.99423 0.00019 0.00000 0.05127 0.05138 2.04561 D78 2.44857 0.00020 0.00000 0.05428 0.05440 2.50297 D79 -2.49133 0.00018 0.00000 0.02191 0.02207 -2.46927 D80 1.64747 -0.00002 0.00000 0.02277 0.02306 1.67053 D81 3.01856 0.00005 0.00000 0.05330 0.05306 3.07162 D82 -2.81029 0.00006 0.00000 0.05631 0.05608 -2.75421 D83 -1.46701 0.00004 0.00000 0.02394 0.02375 -1.44326 D84 2.67179 -0.00016 0.00000 0.02480 0.02474 2.69654 D85 2.11314 -0.00052 0.00000 -0.06043 -0.06029 2.05285 D86 -0.52012 0.00007 0.00000 0.07246 0.07272 -0.44740 D87 -0.18037 0.00006 0.00000 0.08321 0.08333 -0.09704 D88 1.51722 0.00002 0.00000 0.06781 0.06777 1.58499 D89 -1.27004 0.00001 0.00000 0.06707 0.06737 -1.20267 D90 1.34427 0.00010 0.00000 0.02110 0.02131 1.36558 D91 1.68402 0.00008 0.00000 0.03185 0.03192 1.71594 D92 -2.90158 0.00005 0.00000 0.01645 0.01636 -2.88521 D93 0.59435 0.00004 0.00000 0.01571 0.01596 0.61031 D94 -2.37788 -0.00026 0.00000 0.02075 0.02118 -2.35670 D95 -2.03813 -0.00028 0.00000 0.03150 0.03178 -2.00634 D96 -0.34054 -0.00031 0.00000 0.01610 0.01623 -0.32431 D97 -3.12780 -0.00032 0.00000 0.01536 0.01583 -3.11197 D98 0.32605 0.00029 0.00000 0.05271 0.05267 0.37872 D99 -1.43825 0.00025 0.00000 0.03097 0.03091 -1.40735 D100 2.28697 0.00012 0.00000 0.03800 0.03771 2.32468 D101 -0.04954 0.00037 0.00000 0.06649 0.06666 0.01712 D102 -1.81384 0.00032 0.00000 0.04475 0.04490 -1.76895 D103 1.91138 0.00019 0.00000 0.05178 0.05170 1.96308 D104 1.11609 0.00013 0.00000 0.03545 0.03522 1.15131 D105 -0.64822 0.00009 0.00000 0.01372 0.01346 -0.63476 D106 3.07701 -0.00004 0.00000 0.02074 0.02026 3.09727 D107 -1.67049 0.00013 0.00000 0.03430 0.03442 -1.63607 D108 2.84839 0.00008 0.00000 0.01257 0.01266 2.86105 D109 0.29043 -0.00004 0.00000 0.01959 0.01946 0.30989 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.105930 0.001800 NO RMS Displacement 0.021005 0.001200 NO Predicted change in Energy=-4.433342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559140 1.343894 -0.099207 2 1 0 0.263767 1.607116 0.539081 3 1 0 -0.278932 1.187630 -1.126272 4 6 0 -1.818563 1.860950 0.182429 5 1 0 -2.570746 1.817488 -0.585429 6 6 0 -2.232268 2.027746 1.497144 7 1 0 -1.506289 2.311516 2.236481 8 1 0 -3.220655 2.405296 1.692138 9 6 0 -2.439741 0.109068 2.100713 10 1 0 -3.244061 -0.141780 1.434475 11 1 0 -2.749580 0.254272 3.120920 12 6 0 -1.172451 -0.398500 1.845530 13 1 0 -0.437508 -0.347174 2.629548 14 6 0 -0.729593 -0.564540 0.538523 15 1 0 -1.431638 -0.875946 -0.212332 16 1 0 0.271774 -0.920899 0.371098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074185 0.000000 3 H 1.076010 1.801081 0.000000 4 C 1.390256 2.127847 2.129911 0.000000 5 H 2.123032 3.056672 2.437549 1.075767 0.000000 6 C 2.411503 2.706475 3.376926 1.388326 2.120350 7 H 2.699782 2.551558 3.752018 2.125948 3.056192 8 H 3.379224 3.756039 4.252044 2.131055 2.440330 9 C 3.146601 3.462917 4.030611 2.671098 3.186098 10 H 3.430482 4.020600 4.137239 2.758731 2.893457 11 H 4.044072 4.192415 5.001390 3.476052 4.026493 12 C 2.682180 2.791420 3.485082 2.878973 3.574268 13 H 3.212570 2.946369 4.060413 3.573726 4.424087 14 C 2.019375 2.388065 2.458605 2.682473 3.213592 15 H 2.387831 3.099132 2.534238 2.792159 2.948111 16 H 2.457822 2.533602 2.644105 3.484794 4.061235 6 7 8 9 10 6 C 0.000000 7 H 1.074333 0.000000 8 H 1.075861 1.801154 0.000000 9 C 2.022044 2.395943 2.459558 0.000000 10 H 2.394681 3.111548 2.560183 1.074118 0.000000 11 H 2.459567 2.561301 2.624926 1.076061 1.801517 12 C 2.670440 2.758347 3.475621 1.388801 2.127543 13 H 3.184925 2.892305 4.025014 2.120557 3.057307 14 C 3.145939 3.428997 4.044273 2.412217 2.702592 15 H 3.463343 4.020221 4.194537 2.708635 2.556531 16 H 4.028984 4.133965 5.000578 3.377086 3.754849 11 12 13 14 15 11 H 0.000000 12 C 2.130743 0.000000 13 H 2.439029 1.075853 0.000000 14 C 3.379286 1.389949 2.122485 0.000000 15 H 3.758315 2.128364 3.056825 1.074070 0.000000 16 H 4.251015 2.128999 2.435741 1.075992 1.801118 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 -0.981611 -1.206317 -0.244370 2 1 0 -0.837185 -1.291761 -1.305367 3 1 0 -1.306558 -2.118816 0.224195 4 6 0 -1.412418 0.007775 0.278313 5 1 0 -1.804543 0.021038 1.279980 6 6 0 -0.972202 1.205035 -0.269614 7 1 0 -0.806462 1.259496 -1.329688 8 1 0 -1.297893 2.132835 0.166952 9 6 0 0.976596 1.202473 0.269686 10 1 0 0.809726 1.260098 1.329197 11 1 0 1.305368 2.128147 -0.169568 12 6 0 1.412316 0.002847 -0.277864 13 1 0 1.803686 0.014472 -1.279939 14 6 0 0.977664 -1.209613 0.244610 15 1 0 0.832795 -1.296217 1.305335 16 1 0 1.298995 -2.122493 -0.225661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5917557 4.0331369 2.4722948 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 231.7663218550 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) = -231.619274420 A.U. after 12 cycles Convg = 0.4389D-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 -0.000027827 -0.000192576 0.000379715 2 1 -0.000004095 0.000149204 0.000083904 3 1 0.000092828 -0.000080365 0.000025111 4 6 0.000493411 -0.000065982 -0.000156553 5 1 0.000045407 0.000008108 -0.000091736 6 6 -0.000127058 0.000562834 0.000011936 7 1 -0.000167701 -0.000000038 0.000008518 8 1 -0.000212281 -0.000263274 -0.000136994 9 6 0.000419207 -0.000217976 0.000568716 10 1 -0.000000355 -0.000160678 0.000065587 11 1 0.000148334 0.000215506 -0.000049506 12 6 -0.000411143 -0.000100555 -0.000266658 13 1 -0.000009442 -0.000092221 -0.000035124 14 6 -0.000008087 0.000415631 -0.000282906 15 1 -0.000231024 -0.000141725 0.000071972 16 1 -0.000000174 -0.000035893 -0.000195981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568716 RMS 0.000218103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000177920 RMS 0.000045172 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02089 0.00142 0.00528 0.00681 0.00742 Eigenvalues --- 0.00812 0.00875 0.00931 0.01061 0.01105 Eigenvalues --- 0.01182 0.01214 0.01265 0.01374 0.01449 Eigenvalues --- 0.01519 0.01632 0.01960 0.01967 0.02532 Eigenvalues --- 0.03159 0.03467 0.03608 0.04610 0.05721 Eigenvalues --- 0.05758 0.06255 0.07370 0.18351 0.23263 Eigenvalues --- 0.23689 0.26398 0.26591 0.27376 0.28533 Eigenvalues --- 0.29614 0.31657 0.31877 0.31992 0.33624 Eigenvalues --- 0.39056 0.39091 Eigenvectors required to have negative eigenvalues: R5 R20 R7 R22 R26 1 0.32424 -0.29115 0.20407 -0.18694 -0.18000 R9 R10 R6 D6 D5 1 0.17457 0.16435 0.15991 -0.14175 -0.13072 RFO step: Lambda0=2.697287328D-06 Lambda=-1.16205711D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01191351 RMS(Int)= 0.00020425 Iteration 2 RMS(Cart)= 0.00010251 RMS(Int)= 0.00011220 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02992 -0.00002 0.00000 0.00004 0.00008 2.03000 R2 2.03336 0.00006 0.00000 -0.00037 -0.00032 2.03304 R3 2.62720 -0.00006 0.00000 -0.00424 -0.00406 2.62314 R4 5.06859 -0.00003 0.00000 -0.01017 -0.01030 5.05828 R5 3.81606 -0.00007 0.00000 0.00628 0.00628 3.82234 R6 4.51235 0.00004 0.00000 0.01997 0.01997 4.53232 R7 4.64461 -0.00004 0.00000 -0.00351 -0.00341 4.64120 R8 5.27502 0.00002 0.00000 -0.02611 -0.02617 5.24885 R9 4.51279 0.00002 0.00000 0.01481 0.01483 4.52762 R10 4.64609 -0.00008 0.00000 -0.00564 -0.00555 4.64054 R11 2.03290 0.00003 0.00000 0.00032 0.00032 2.03322 R12 2.62356 0.00011 0.00000 0.00366 0.00396 2.62751 R13 5.04764 0.00009 0.00000 0.01132 0.01107 5.05872 R14 5.21325 0.00006 0.00000 0.04392 0.04382 5.25707 R15 5.44047 -0.00004 0.00000 0.00050 0.00046 5.44093 R16 5.06914 -0.00008 0.00000 -0.01009 -0.01023 5.05891 R17 5.27642 -0.00004 0.00000 -0.02406 -0.02409 5.25232 R18 2.03020 -0.00004 0.00000 -0.00035 -0.00034 2.02985 R19 2.03308 0.00001 0.00000 -0.00002 0.00006 2.03314 R20 3.82111 0.00008 0.00000 -0.00789 -0.00794 3.81317 R21 4.52529 0.00006 0.00000 -0.00172 -0.00160 4.52369 R22 4.64791 -0.00004 0.00000 -0.01584 -0.01579 4.63212 R23 5.04640 0.00002 0.00000 0.01228 0.01204 5.05844 R24 4.52768 -0.00002 0.00000 -0.01613 -0.01604 4.51164 R25 5.21252 0.00004 0.00000 0.03452 0.03444 5.24696 R26 4.64789 0.00005 0.00000 -0.01156 -0.01150 4.63640 R27 2.02979 0.00002 0.00000 0.00077 0.00076 2.03055 R28 2.03346 -0.00006 0.00000 -0.00075 -0.00067 2.03279 R29 2.62445 -0.00018 0.00000 0.00125 0.00153 2.62598 R30 2.03307 -0.00004 0.00000 -0.00004 -0.00004 2.03303 R31 2.62662 0.00008 0.00000 -0.00289 -0.00269 2.62393 R32 2.02970 -0.00001 0.00000 0.00064 0.00071 2.03041 R33 2.03333 0.00006 0.00000 -0.00002 0.00002 2.03335 A1 1.98588 0.00001 0.00000 0.00130 0.00124 1.98712 A2 2.07427 -0.00002 0.00000 0.00096 0.00101 2.07528 A3 2.13634 0.00005 0.00000 0.00543 0.00521 2.14155 A4 1.42337 0.00006 0.00000 0.01444 0.01456 1.43794 A5 2.07520 0.00000 0.00000 0.00239 0.00240 2.07760 A6 2.28800 -0.00001 0.00000 -0.00428 -0.00439 2.28362 A7 1.48562 0.00000 0.00000 0.00553 0.00566 1.49128 A8 1.53158 -0.00006 0.00000 -0.01652 -0.01647 1.51510 A9 2.22711 0.00003 0.00000 -0.00471 -0.00507 2.22204 A10 0.85910 -0.00001 0.00000 -0.00149 -0.00143 0.85768 A11 0.84993 0.00004 0.00000 0.00210 0.00217 0.85210 A12 0.76115 0.00001 0.00000 -0.00087 -0.00088 0.76027 A13 2.06438 -0.00002 0.00000 -0.00213 -0.00209 2.06229 A14 2.10188 0.00002 0.00000 0.00230 0.00211 2.10398 A15 1.68326 -0.00003 0.00000 -0.00369 -0.00380 1.67946 A16 1.86506 -0.00004 0.00000 0.00063 0.00045 1.86551 A17 2.06284 0.00000 0.00000 -0.00048 -0.00036 2.06248 A18 1.90023 0.00003 0.00000 0.01165 0.01160 1.91183 A19 1.50407 0.00003 0.00000 0.01381 0.01383 1.51790 A20 2.13831 -0.00002 0.00000 0.00038 0.00031 2.13862 A21 1.91992 -0.00004 0.00000 -0.01083 -0.01085 1.90907 A22 1.52716 -0.00004 0.00000 -0.01226 -0.01219 1.51497 A23 1.67488 0.00004 0.00000 0.00425 0.00405 1.67892 A24 1.86810 0.00000 0.00000 -0.00439 -0.00468 1.86342 A25 0.93482 0.00000 0.00000 -0.00028 -0.00021 0.93461 A26 1.03663 -0.00001 0.00000 -0.00046 -0.00043 1.03620 A27 0.77281 -0.00005 0.00000 -0.00378 -0.00372 0.76908 A28 1.03922 -0.00003 0.00000 -0.00372 -0.00366 1.03556 A29 0.95719 -0.00004 0.00000 -0.00384 -0.00379 0.95339 A30 0.76886 0.00000 0.00000 0.00044 0.00049 0.76934 A31 2.07380 -0.00001 0.00000 0.00129 0.00141 2.07522 A32 2.08009 0.00005 0.00000 -0.00254 -0.00257 2.07751 A33 2.21584 -0.00003 0.00000 0.00979 0.00937 2.22521 A34 1.98601 0.00002 0.00000 0.00095 0.00092 1.98692 A35 2.14460 -0.00004 0.00000 -0.00676 -0.00697 2.13763 A36 1.44875 -0.00004 0.00000 -0.01737 -0.01728 1.43146 A37 1.50526 -0.00001 0.00000 -0.01414 -0.01404 1.49122 A38 1.51092 -0.00001 0.00000 0.00735 0.00757 1.51849 A39 2.29134 -0.00007 0.00000 -0.00515 -0.00537 2.28597 A40 0.75999 0.00000 0.00000 0.00162 0.00161 0.76160 A41 0.86053 -0.00006 0.00000 -0.00229 -0.00220 0.85834 A42 0.85294 -0.00003 0.00000 0.00012 0.00019 0.85313 A43 0.85951 0.00000 0.00000 0.00083 0.00093 0.86044 A44 0.85294 0.00002 0.00000 -0.00033 -0.00025 0.85268 A45 2.29074 -0.00003 0.00000 -0.00670 -0.00686 2.28389 A46 0.75964 0.00000 0.00000 0.00255 0.00255 0.76219 A47 2.14309 -0.00002 0.00000 0.00310 0.00290 2.14599 A48 1.50516 -0.00004 0.00000 -0.01749 -0.01744 1.48772 A49 1.44773 -0.00001 0.00000 -0.00937 -0.00924 1.43848 A50 1.51086 -0.00004 0.00000 0.00543 0.00564 1.51649 A51 2.21480 0.00004 0.00000 0.01064 0.01019 2.22499 A52 1.98665 0.00003 0.00000 -0.00006 -0.00008 1.98657 A53 2.07600 -0.00009 0.00000 -0.00494 -0.00487 2.07112 A54 2.07861 0.00006 0.00000 0.00076 0.00071 2.07932 A55 0.93470 0.00001 0.00000 0.00036 0.00042 0.93513 A56 1.03817 0.00001 0.00000 0.00024 0.00029 1.03846 A57 1.67545 0.00005 0.00000 0.00369 0.00350 1.67895 A58 1.91897 -0.00001 0.00000 -0.01205 -0.01208 1.90690 A59 0.76876 -0.00002 0.00000 0.00121 0.00125 0.77001 A60 1.03601 0.00000 0.00000 0.00205 0.00209 1.03810 A61 0.95538 0.00000 0.00000 0.00234 0.00238 0.95776 A62 1.86806 0.00001 0.00000 -0.00265 -0.00288 1.86518 A63 1.52610 -0.00001 0.00000 -0.01355 -0.01353 1.51256 A64 0.77224 0.00001 0.00000 -0.00142 -0.00135 0.77089 A65 2.13749 0.00000 0.00000 -0.00186 -0.00194 2.13555 A66 1.89952 0.00000 0.00000 0.00982 0.00979 1.90931 A67 1.68334 0.00000 0.00000 -0.00322 -0.00336 1.67998 A68 1.50326 0.00001 0.00000 0.01147 0.01154 1.51481 A69 1.86419 0.00000 0.00000 0.00465 0.00441 1.86859 A70 2.06238 -0.00004 0.00000 0.00009 0.00021 2.06258 A71 2.10270 0.00006 0.00000 0.00049 0.00030 2.10300 A72 2.06383 -0.00002 0.00000 -0.00127 -0.00124 2.06259 A73 0.76096 0.00002 0.00000 -0.00036 -0.00038 0.76058 A74 0.85878 -0.00001 0.00000 -0.00041 -0.00035 0.85843 A75 2.13615 0.00006 0.00000 0.00882 0.00859 2.14473 A76 1.48479 0.00002 0.00000 0.00604 0.00618 1.49096 A77 0.85015 0.00001 0.00000 0.00126 0.00131 0.85146 A78 2.22685 0.00001 0.00000 -0.00510 -0.00541 2.22143 A79 1.42333 0.00007 0.00000 0.01718 0.01730 1.44064 A80 1.53087 -0.00003 0.00000 -0.01556 -0.01550 1.51536 A81 2.28711 -0.00001 0.00000 -0.00334 -0.00349 2.28362 A82 2.07572 -0.00008 0.00000 -0.00322 -0.00318 2.07254 A83 2.07418 0.00003 0.00000 0.00487 0.00490 2.07908 A84 1.98613 0.00002 0.00000 0.00100 0.00097 1.98710 D1 2.86050 -0.00002 0.00000 0.00828 0.00834 2.86884 D2 -0.63461 -0.00002 0.00000 0.00719 0.00715 -0.62746 D3 -1.40690 -0.00001 0.00000 0.01903 0.01897 -1.38793 D4 -1.76786 -0.00001 0.00000 0.02430 0.02429 -1.74357 D5 0.31066 0.00001 0.00000 -0.00056 -0.00057 0.31009 D6 3.09874 0.00000 0.00000 -0.00166 -0.00176 3.09698 D7 2.32645 0.00002 0.00000 0.01019 0.01005 2.33650 D8 1.96549 0.00002 0.00000 0.01546 0.01538 1.98087 D9 -1.63768 0.00007 0.00000 0.02677 0.02678 -1.61090 D10 1.15040 0.00006 0.00000 0.02568 0.02560 1.17599 D11 0.37811 0.00008 0.00000 0.03752 0.03741 0.41552 D12 0.01714 0.00008 0.00000 0.04279 0.04274 0.05988 D13 -2.54416 -0.00001 0.00000 -0.00460 -0.00464 -2.54880 D14 -3.00558 0.00001 0.00000 -0.00172 -0.00175 -3.00732 D15 -2.12969 -0.00005 0.00000 -0.02784 -0.02778 -2.15746 D16 2.00865 -0.00002 0.00000 -0.02545 -0.02543 1.98322 D17 -2.09606 0.00002 0.00000 0.02833 0.02823 -2.06782 D18 -2.55748 0.00003 0.00000 0.03121 0.03113 -2.52635 D19 -1.68159 -0.00003 0.00000 0.00508 0.00509 -1.67649 D20 2.45675 0.00000 0.00000 0.00748 0.00745 2.46420 D21 -3.12587 0.00001 0.00000 0.02981 0.02980 -3.09607 D22 2.69589 0.00003 0.00000 0.03269 0.03270 2.72859 D23 -2.71140 -0.00003 0.00000 0.00656 0.00666 -2.70473 D24 1.42694 0.00000 0.00000 0.00895 0.00901 1.43595 D25 0.92035 -0.00004 0.00000 -0.01886 -0.01885 0.90150 D26 0.61128 -0.00001 0.00000 0.01446 0.01453 0.62581 D27 -3.11373 0.00008 0.00000 0.01424 0.01438 -3.09934 D28 -1.20198 0.00008 0.00000 0.03128 0.03149 -1.17048 D29 -2.88353 -0.00002 0.00000 0.01304 0.01300 -2.87053 D30 -0.32534 0.00008 0.00000 0.01282 0.01286 -0.31249 D31 1.58641 0.00007 0.00000 0.02985 0.02996 1.61637 D32 1.36633 0.00000 0.00000 0.02342 0.02349 1.38982 D33 -2.35867 0.00010 0.00000 0.02320 0.02335 -2.33532 D34 -0.44692 0.00009 0.00000 0.04024 0.04046 -0.40646 D35 1.71616 0.00002 0.00000 0.03037 0.03031 1.74647 D36 -2.00884 0.00012 0.00000 0.03015 0.03017 -1.97867 D37 -0.09709 0.00011 0.00000 0.04718 0.04727 -0.04981 D38 1.66885 0.00004 0.00000 0.00923 0.00928 1.67812 D39 2.69487 0.00003 0.00000 0.01258 0.01254 2.70741 D40 2.18261 0.00000 0.00000 -0.02822 -0.02811 2.15450 D41 -2.47012 0.00002 0.00000 0.00923 0.00923 -2.46089 D42 -1.44410 0.00000 0.00000 0.01258 0.01250 -1.43160 D43 -1.95636 -0.00002 0.00000 -0.02822 -0.02815 -1.98451 D44 2.04403 0.00009 0.00000 0.03089 0.03092 2.07494 D45 3.07005 0.00007 0.00000 0.03424 0.03418 3.10423 D46 2.55779 0.00005 0.00000 -0.00656 -0.00647 2.55132 D47 2.50094 0.00010 0.00000 0.03321 0.03325 2.53419 D48 -2.75622 0.00008 0.00000 0.03656 0.03651 -2.71970 D49 3.01471 0.00006 0.00000 -0.00424 -0.00413 3.01057 D50 2.42246 0.00000 0.00000 -0.00368 -0.00368 2.41879 D51 -2.41893 0.00000 0.00000 0.00050 0.00045 -2.41847 D52 -3.11416 -0.00005 0.00000 -0.03108 -0.03109 3.13793 D53 3.11912 0.00002 0.00000 0.02353 0.02354 -3.14052 D54 -1.72227 0.00003 0.00000 0.02770 0.02767 -1.69460 D55 -2.41751 -0.00003 0.00000 -0.00387 -0.00387 -2.42138 D56 1.67486 0.00005 0.00000 0.02700 0.02705 1.70191 D57 3.11665 0.00006 0.00000 0.03118 0.03118 -3.13536 D58 2.42142 0.00000 0.00000 -0.00040 -0.00037 2.42105 D59 2.45737 0.00000 0.00000 0.00410 0.00408 2.46145 D60 1.42777 -0.00002 0.00000 0.00501 0.00508 1.43285 D61 2.01046 -0.00006 0.00000 -0.03145 -0.03144 1.97902 D62 -1.68040 0.00001 0.00000 0.00179 0.00180 -1.67860 D63 -2.70999 -0.00002 0.00000 0.00270 0.00279 -2.70720 D64 -2.12730 -0.00005 0.00000 -0.03376 -0.03373 -2.16103 D65 -2.09517 0.00007 0.00000 0.02627 0.02617 -2.06900 D66 -3.12477 0.00004 0.00000 0.02717 0.02717 -3.09760 D67 -2.54207 0.00001 0.00000 -0.00929 -0.00935 -2.55143 D68 -2.55593 0.00006 0.00000 0.02771 0.02767 -2.52825 D69 2.69766 0.00003 0.00000 0.02861 0.02867 2.72633 D70 -3.00283 0.00000 0.00000 -0.00785 -0.00785 -3.01068 D71 -0.92141 0.00009 0.00000 0.02252 0.02251 -0.89890 D72 -2.05173 0.00002 0.00000 0.02371 0.02372 -2.02801 D73 2.56112 -0.00002 0.00000 -0.01288 -0.01278 2.54834 D74 3.01848 -0.00002 0.00000 -0.01163 -0.01154 3.00695 D75 -1.95375 -0.00004 0.00000 -0.03470 -0.03463 -1.98839 D76 2.18604 -0.00002 0.00000 -0.03522 -0.03511 2.15093 D77 2.04561 0.00001 0.00000 0.02795 0.02799 2.07360 D78 2.50297 0.00001 0.00000 0.02920 0.02923 2.53220 D79 -2.46927 -0.00001 0.00000 0.00613 0.00613 -2.46314 D80 1.67053 0.00001 0.00000 0.00560 0.00566 1.67619 D81 3.07162 0.00005 0.00000 0.03132 0.03127 3.10289 D82 -2.75421 0.00005 0.00000 0.03257 0.03251 -2.72170 D83 -1.44326 0.00004 0.00000 0.00949 0.00942 -1.43385 D84 2.69654 0.00006 0.00000 0.00897 0.00894 2.70548 D85 2.05285 -0.00005 0.00000 -0.02658 -0.02649 2.02635 D86 -0.44740 0.00008 0.00000 0.04010 0.04032 -0.40707 D87 -0.09704 0.00010 0.00000 0.04575 0.04590 -0.05114 D88 1.58499 0.00008 0.00000 0.02810 0.02822 1.61322 D89 -1.20267 0.00009 0.00000 0.03053 0.03076 -1.17191 D90 1.36558 0.00002 0.00000 0.02995 0.02999 1.39557 D91 1.71594 0.00004 0.00000 0.03561 0.03557 1.75151 D92 -2.88521 0.00002 0.00000 0.01796 0.01789 -2.86732 D93 0.61031 0.00002 0.00000 0.02039 0.02043 0.63074 D94 -2.35670 0.00005 0.00000 0.02204 0.02216 -2.33454 D95 -2.00634 0.00007 0.00000 0.02769 0.02773 -1.97861 D96 -0.32431 0.00005 0.00000 0.01004 0.01006 -0.31425 D97 -3.11197 0.00006 0.00000 0.01247 0.01259 -3.09938 D98 0.37872 0.00001 0.00000 0.03681 0.03670 0.41543 D99 -1.40735 -0.00003 0.00000 0.01840 0.01833 -1.38901 D100 2.32468 0.00001 0.00000 0.01326 0.01311 2.33779 D101 0.01712 0.00002 0.00000 0.04342 0.04342 0.06054 D102 -1.76895 -0.00002 0.00000 0.02501 0.02505 -1.74390 D103 1.96308 0.00002 0.00000 0.01987 0.01983 1.98291 D104 1.15131 0.00000 0.00000 0.02546 0.02539 1.17670 D105 -0.63476 -0.00004 0.00000 0.00705 0.00702 -0.62774 D106 3.09727 0.00000 0.00000 0.00191 0.00180 3.09907 D107 -1.63607 0.00001 0.00000 0.02763 0.02764 -1.60843 D108 2.86105 -0.00003 0.00000 0.00922 0.00927 2.87032 D109 0.30989 0.00001 0.00000 0.00407 0.00405 0.31394 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.049978 0.001800 NO RMS Displacement 0.011914 0.001200 NO Predicted change in Energy=-6.094845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549173 1.348576 -0.088553 2 1 0 0.264919 1.606428 0.563164 3 1 0 -0.254965 1.192897 -1.111604 4 6 0 -1.811113 1.861141 0.179070 5 1 0 -2.553121 1.815559 -0.598734 6 6 0 -2.243761 2.025281 1.490229 7 1 0 -1.532544 2.322829 2.238185 8 1 0 -3.240796 2.387636 1.669576 9 6 0 -2.430339 0.114287 2.110692 10 1 0 -3.244606 -0.149091 1.460922 11 1 0 -2.723981 0.271096 3.133597 12 6 0 -1.168363 -0.400867 1.840419 13 1 0 -0.423517 -0.353057 2.615230 14 6 0 -0.741315 -0.567686 0.529771 15 1 0 -1.457505 -0.867682 -0.212866 16 1 0 0.254558 -0.931211 0.345738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074229 0.000000 3 H 1.075839 1.801704 0.000000 4 C 1.388105 2.126574 2.129316 0.000000 5 H 2.119945 3.055339 2.435625 1.075934 0.000000 6 C 2.412905 2.707096 3.379011 1.390419 2.122134 7 H 2.707378 2.559258 3.758995 2.128547 3.057288 8 H 3.378683 3.758254 4.251771 2.131385 2.438319 9 C 3.146257 3.447571 4.034705 2.676957 3.201623 10 H 3.450976 4.025491 4.166146 2.781919 2.929195 11 H 4.033981 4.162183 4.996748 3.477183 4.042877 12 C 2.676729 2.777572 3.476898 2.879216 3.574852 13 H 3.197153 2.919674 4.038276 3.572529 4.423536 14 C 2.022697 2.395911 2.455667 2.677061 3.199378 15 H 2.398399 3.112906 2.549474 2.779410 2.923876 16 H 2.456017 2.546957 2.625889 3.477355 4.039781 6 7 8 9 10 6 C 0.000000 7 H 1.074153 0.000000 8 H 1.075893 1.801567 0.000000 9 C 2.017841 2.387456 2.453475 0.000000 10 H 2.393834 3.105750 2.545296 1.074523 0.000000 11 H 2.451211 2.535921 2.624918 1.075709 1.801513 12 C 2.676809 2.776574 3.478493 1.389610 2.125605 13 H 3.199282 2.921038 4.042613 2.121392 3.054926 14 C 3.146951 3.449609 4.034909 2.411888 2.703467 15 H 3.447892 4.024008 4.161827 2.703625 2.551797 16 H 4.036372 4.166997 4.998479 3.378876 3.754929 11 12 13 14 15 11 H 0.000000 12 C 2.131618 0.000000 13 H 2.439346 1.075832 0.000000 14 C 3.378526 1.388524 2.120425 0.000000 15 H 3.754942 2.125440 3.054848 1.074446 0.000000 16 H 4.253163 2.130736 2.438164 1.076002 1.802008 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 -0.976757 -1.206630 -0.258255 2 1 0 -0.823159 -1.277903 -1.319054 3 1 0 -1.296201 -2.127114 0.197919 4 6 0 -1.412870 -0.002473 0.277139 5 1 0 -1.805722 -0.004760 1.278785 6 6 0 -0.977381 1.206272 -0.254416 7 1 0 -0.822419 1.281350 -1.314677 8 1 0 -1.299688 2.124651 0.204106 9 6 0 0.975162 1.207031 0.254757 10 1 0 0.827315 1.278151 1.316681 11 1 0 1.293597 2.127339 -0.202170 12 6 0 1.412302 0.000384 -0.278091 13 1 0 1.802040 -0.000653 -1.280845 14 6 0 0.978903 -1.204851 0.258166 15 1 0 0.828154 -1.273644 1.319758 16 1 0 1.299925 -2.125815 -0.196313 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905521 4.0343856 2.4717520 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 231.7685177482 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) = -231.619312471 A.U. after 11 cycles Convg = 0.4072D-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 0.000123083 0.000266035 -0.000331385 2 1 0.000012569 -0.000350188 0.000099498 3 1 0.000068029 0.000219300 -0.000120314 4 6 -0.000693223 0.000195567 0.000261402 5 1 -0.000048905 -0.000065207 0.000118546 6 6 0.000195291 -0.001028158 -0.000133675 7 1 0.000091452 0.000321753 -0.000092146 8 1 0.000029694 0.000278195 -0.000106863 9 6 -0.000534651 0.000310361 -0.000768877 10 1 -0.000090598 0.000324951 0.000119084 11 1 0.000064777 -0.000369546 0.000252365 12 6 0.000749947 0.000138605 0.000459397 13 1 0.000066089 0.000088702 0.000034982 14 6 -0.000192464 -0.000691873 0.000322546 15 1 0.000238240 0.000492736 -0.000269093 16 1 -0.000079331 -0.000131232 0.000154532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028158 RMS 0.000337814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000298419 RMS 0.000069641 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02106 0.00159 0.00503 0.00644 0.00746 Eigenvalues --- 0.00801 0.00853 0.00939 0.01057 0.01100 Eigenvalues --- 0.01185 0.01213 0.01325 0.01399 0.01498 Eigenvalues --- 0.01629 0.01694 0.01956 0.01985 0.02548 Eigenvalues --- 0.03165 0.03468 0.03608 0.04611 0.05713 Eigenvalues --- 0.05865 0.06281 0.07506 0.18525 0.23280 Eigenvalues --- 0.23675 0.26430 0.26565 0.27363 0.28555 Eigenvalues --- 0.29626 0.31681 0.31889 0.32025 0.33654 Eigenvalues --- 0.39059 0.39094 Eigenvectors required to have negative eigenvalues: R5 R20 R22 R7 R26 1 0.31203 -0.30320 -0.19824 0.19507 -0.19393 R10 R9 R6 D6 R21 1 0.16093 0.15946 0.14864 -0.14364 -0.13236 RFO step: Lambda0=4.586631431D-06 Lambda=-2.49553619D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00189365 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03000 0.00007 0.00000 -0.00004 -0.00004 2.02996 R2 2.03304 0.00001 0.00000 0.00020 0.00020 2.03324 R3 2.62314 0.00018 0.00000 0.00201 0.00201 2.62515 R4 5.05828 0.00005 0.00000 0.00011 0.00011 5.05840 R5 3.82234 0.00008 0.00000 -0.00382 -0.00382 3.81852 R6 4.53232 -0.00012 0.00000 -0.01144 -0.01144 4.52088 R7 4.64120 0.00007 0.00000 0.00267 0.00267 4.64387 R8 5.24885 -0.00008 0.00000 -0.00137 -0.00137 5.24748 R9 4.52762 -0.00004 0.00000 -0.00595 -0.00595 4.52167 R10 4.64054 0.00016 0.00000 0.00277 0.00277 4.64331 R11 2.03322 -0.00005 0.00000 -0.00017 -0.00017 2.03305 R12 2.62751 -0.00030 0.00000 -0.00201 -0.00200 2.62551 R13 5.05872 -0.00015 0.00000 -0.00014 -0.00015 5.05857 R14 5.25707 -0.00005 0.00000 -0.00991 -0.00990 5.24716 R15 5.44093 0.00009 0.00000 -0.00042 -0.00043 5.44050 R16 5.05891 0.00013 0.00000 -0.00081 -0.00082 5.05809 R17 5.25232 0.00000 0.00000 -0.00592 -0.00591 5.24641 R18 2.02985 0.00006 0.00000 0.00020 0.00020 2.03005 R19 2.03314 0.00007 0.00000 0.00019 0.00019 2.03333 R20 3.81317 -0.00013 0.00000 0.00525 0.00524 3.81841 R21 4.52369 -0.00014 0.00000 -0.00360 -0.00359 4.52010 R22 4.63212 0.00012 0.00000 0.01237 0.01236 4.64448 R23 5.05844 -0.00003 0.00000 0.00043 0.00042 5.05886 R24 4.51164 0.00006 0.00000 0.00929 0.00930 4.52093 R25 5.24696 0.00003 0.00000 0.00148 0.00148 5.24845 R26 4.63640 -0.00002 0.00000 0.00775 0.00775 4.64414 R27 2.03055 -0.00001 0.00000 -0.00059 -0.00058 2.02997 R28 2.03279 0.00010 0.00000 0.00055 0.00056 2.03335 R29 2.62598 0.00020 0.00000 -0.00054 -0.00054 2.62544 R30 2.03303 0.00007 0.00000 0.00003 0.00003 2.03306 R31 2.62393 -0.00002 0.00000 0.00113 0.00113 2.62506 R32 2.03041 0.00006 0.00000 -0.00051 -0.00050 2.02991 R33 2.03335 -0.00006 0.00000 0.00000 0.00000 2.03335 A1 1.98712 -0.00003 0.00000 -0.00052 -0.00052 1.98660 A2 2.07528 0.00006 0.00000 -0.00087 -0.00087 2.07441 A3 2.14155 -0.00006 0.00000 -0.00025 -0.00025 2.14130 A4 1.43794 -0.00009 0.00000 -0.00160 -0.00160 1.43633 A5 2.07760 0.00000 0.00000 -0.00019 -0.00020 2.07740 A6 2.28362 0.00004 0.00000 0.00375 0.00375 2.28737 A7 1.49128 -0.00001 0.00000 0.00185 0.00185 1.49313 A8 1.51510 0.00007 0.00000 0.00429 0.00429 1.51939 A9 2.22204 -0.00005 0.00000 -0.00007 -0.00008 2.22196 A10 0.85768 0.00006 0.00000 0.00148 0.00147 0.85915 A11 0.85210 -0.00004 0.00000 -0.00051 -0.00051 0.85159 A12 0.76027 -0.00001 0.00000 0.00048 0.00048 0.76075 A13 2.06229 0.00003 0.00000 0.00069 0.00068 2.06297 A14 2.10398 -0.00004 0.00000 -0.00094 -0.00094 2.10304 A15 1.67946 0.00002 0.00000 0.00003 0.00003 1.67950 A16 1.86551 0.00006 0.00000 0.00125 0.00125 1.86676 A17 2.06248 0.00000 0.00000 0.00034 0.00035 2.06283 A18 1.91183 -0.00003 0.00000 -0.00233 -0.00233 1.90950 A19 1.51790 -0.00004 0.00000 -0.00284 -0.00284 1.51506 A20 2.13862 0.00003 0.00000 -0.00128 -0.00128 2.13734 A21 1.90907 0.00003 0.00000 0.00021 0.00021 1.90928 A22 1.51497 0.00002 0.00000 -0.00017 -0.00016 1.51481 A23 1.67892 -0.00004 0.00000 0.00067 0.00067 1.67959 A24 1.86342 0.00002 0.00000 0.00310 0.00310 1.86652 A25 0.93461 0.00001 0.00000 0.00030 0.00030 0.93491 A26 1.03620 0.00005 0.00000 0.00143 0.00143 1.03763 A27 0.76908 0.00008 0.00000 0.00139 0.00139 0.77047 A28 1.03556 0.00006 0.00000 0.00219 0.00219 1.03775 A29 0.95339 0.00011 0.00000 0.00325 0.00325 0.95665 A30 0.76934 0.00004 0.00000 0.00103 0.00103 0.77037 A31 2.07522 0.00002 0.00000 -0.00031 -0.00031 2.07491 A32 2.07751 -0.00011 0.00000 -0.00042 -0.00042 2.07709 A33 2.22521 0.00009 0.00000 -0.00319 -0.00320 2.22201 A34 1.98692 -0.00001 0.00000 -0.00068 -0.00069 1.98624 A35 2.13763 0.00008 0.00000 0.00328 0.00328 2.14091 A36 1.43146 0.00004 0.00000 0.00405 0.00405 1.43551 A37 1.49122 -0.00004 0.00000 0.00189 0.00189 1.49311 A38 1.51849 0.00006 0.00000 0.00182 0.00183 1.52031 A39 2.28597 0.00008 0.00000 0.00193 0.00192 2.28790 A40 0.76160 0.00000 0.00000 -0.00087 -0.00087 0.76073 A41 0.85834 0.00011 0.00000 0.00099 0.00099 0.85932 A42 0.85313 0.00002 0.00000 -0.00162 -0.00162 0.85151 A43 0.86044 -0.00003 0.00000 -0.00110 -0.00110 0.85934 A44 0.85268 -0.00006 0.00000 -0.00105 -0.00104 0.85164 A45 2.28389 0.00004 0.00000 0.00427 0.00427 2.28816 A46 0.76219 0.00002 0.00000 -0.00158 -0.00158 0.76061 A47 2.14599 -0.00002 0.00000 -0.00566 -0.00565 2.14035 A48 1.48772 0.00007 0.00000 0.00553 0.00552 1.49325 A49 1.43848 -0.00007 0.00000 -0.00333 -0.00333 1.43516 A50 1.51649 0.00012 0.00000 0.00397 0.00398 1.52047 A51 2.22499 -0.00001 0.00000 -0.00276 -0.00276 2.22223 A52 1.98657 -0.00007 0.00000 0.00001 0.00002 1.98659 A53 2.07112 0.00019 0.00000 0.00374 0.00374 2.07486 A54 2.07932 -0.00015 0.00000 -0.00247 -0.00248 2.07685 A55 0.93513 -0.00003 0.00000 -0.00032 -0.00032 0.93480 A56 1.03846 -0.00004 0.00000 -0.00097 -0.00097 1.03749 A57 1.67895 -0.00007 0.00000 0.00054 0.00054 1.67950 A58 1.90690 0.00001 0.00000 0.00292 0.00292 1.90981 A59 0.77001 0.00006 0.00000 0.00028 0.00028 0.77029 A60 1.03810 0.00002 0.00000 -0.00079 -0.00079 1.03731 A61 0.95776 0.00000 0.00000 -0.00156 -0.00156 0.95619 A62 1.86518 -0.00001 0.00000 0.00094 0.00094 1.86612 A63 1.51256 -0.00001 0.00000 0.00286 0.00286 1.51542 A64 0.77089 -0.00005 0.00000 -0.00047 -0.00047 0.77043 A65 2.13555 0.00002 0.00000 0.00256 0.00256 2.13811 A66 1.90931 0.00004 0.00000 0.00073 0.00073 1.91004 A67 1.67998 -0.00004 0.00000 -0.00058 -0.00059 1.67939 A68 1.51481 0.00003 0.00000 0.00086 0.00087 1.51567 A69 1.86859 -0.00003 0.00000 -0.00218 -0.00219 1.86641 A70 2.06258 0.00008 0.00000 0.00014 0.00015 2.06273 A71 2.10300 -0.00011 0.00000 0.00032 0.00031 2.10331 A72 2.06259 0.00003 0.00000 0.00028 0.00028 2.06287 A73 0.76058 0.00000 0.00000 0.00011 0.00011 0.76069 A74 0.85843 0.00005 0.00000 0.00069 0.00069 0.85912 A75 2.14473 -0.00011 0.00000 -0.00398 -0.00398 2.14075 A76 1.49096 -0.00002 0.00000 0.00246 0.00247 1.49343 A77 0.85146 0.00001 0.00000 0.00028 0.00028 0.85175 A78 2.22143 -0.00002 0.00000 0.00078 0.00078 2.22221 A79 1.44064 -0.00015 0.00000 -0.00471 -0.00471 1.43592 A80 1.51536 0.00003 0.00000 0.00428 0.00428 1.51964 A81 2.28362 0.00005 0.00000 0.00413 0.00413 2.28775 A82 2.07254 0.00018 0.00000 0.00202 0.00201 2.07455 A83 2.07908 -0.00006 0.00000 -0.00200 -0.00200 2.07709 A84 1.98710 -0.00006 0.00000 -0.00036 -0.00035 1.98675 D1 2.86884 0.00009 0.00000 0.00257 0.00257 2.87140 D2 -0.62746 0.00008 0.00000 0.00293 0.00293 -0.62453 D3 -1.38793 0.00008 0.00000 0.00006 0.00006 -1.38787 D4 -1.74357 0.00009 0.00000 0.00015 0.00015 -1.74342 D5 0.31009 0.00003 0.00000 0.00567 0.00567 0.31576 D6 3.09698 0.00002 0.00000 0.00603 0.00603 3.10301 D7 2.33650 0.00002 0.00000 0.00316 0.00316 2.33967 D8 1.98087 0.00003 0.00000 0.00325 0.00325 1.98412 D9 -1.61090 -0.00003 0.00000 -0.00063 -0.00062 -1.61152 D10 1.17599 -0.00004 0.00000 -0.00027 -0.00027 1.17573 D11 0.41552 -0.00004 0.00000 -0.00313 -0.00313 0.41238 D12 0.05988 -0.00003 0.00000 -0.00305 -0.00305 0.05683 D13 -2.54880 0.00003 0.00000 -0.00169 -0.00169 -2.55049 D14 -3.00732 0.00000 0.00000 -0.00203 -0.00203 -3.00935 D15 -2.15746 0.00005 0.00000 0.00093 0.00093 -2.15653 D16 1.98322 -0.00001 0.00000 -0.00053 -0.00054 1.98269 D17 -2.06782 0.00004 0.00000 -0.00275 -0.00275 -2.07057 D18 -2.52635 0.00001 0.00000 -0.00309 -0.00309 -2.52944 D19 -1.67649 0.00006 0.00000 -0.00013 -0.00013 -1.67662 D20 2.46420 0.00000 0.00000 -0.00159 -0.00159 2.46260 D21 -3.09607 0.00006 0.00000 -0.00293 -0.00293 -3.09900 D22 2.72859 0.00003 0.00000 -0.00327 -0.00327 2.72533 D23 -2.70473 0.00008 0.00000 -0.00032 -0.00031 -2.70504 D24 1.43595 0.00002 0.00000 -0.00178 -0.00177 1.43418 D25 0.90150 0.00003 0.00000 0.00070 0.00070 0.90220 D26 0.62581 0.00010 0.00000 -0.00114 -0.00114 0.62466 D27 -3.09934 -0.00010 0.00000 -0.00397 -0.00397 -3.10331 D28 -1.17048 -0.00004 0.00000 -0.00441 -0.00440 -1.17489 D29 -2.87053 0.00010 0.00000 -0.00071 -0.00071 -2.87124 D30 -0.31249 -0.00010 0.00000 -0.00354 -0.00354 -0.31603 D31 1.61637 -0.00005 0.00000 -0.00398 -0.00398 1.61239 D32 1.38982 0.00009 0.00000 -0.00153 -0.00153 1.38829 D33 -2.33532 -0.00011 0.00000 -0.00436 -0.00436 -2.33968 D34 -0.40646 -0.00006 0.00000 -0.00480 -0.00479 -0.41126 D35 1.74647 0.00006 0.00000 -0.00240 -0.00241 1.74407 D36 -1.97867 -0.00014 0.00000 -0.00522 -0.00523 -1.98391 D37 -0.04981 -0.00008 0.00000 -0.00567 -0.00567 -0.05548 D38 1.67812 -0.00006 0.00000 -0.00166 -0.00166 1.67647 D39 2.70741 0.00002 0.00000 -0.00284 -0.00284 2.70457 D40 2.15450 -0.00008 0.00000 0.00020 0.00021 2.15471 D41 -2.46089 -0.00002 0.00000 -0.00171 -0.00171 -2.46260 D42 -1.43160 0.00005 0.00000 -0.00289 -0.00289 -1.43449 D43 -1.98451 -0.00004 0.00000 0.00015 0.00015 -1.98436 D44 2.07494 -0.00008 0.00000 -0.00364 -0.00364 2.07130 D45 3.10423 -0.00001 0.00000 -0.00482 -0.00482 3.09941 D46 2.55132 -0.00010 0.00000 -0.00178 -0.00178 2.54954 D47 2.53419 -0.00010 0.00000 -0.00395 -0.00395 2.53024 D48 -2.71970 -0.00002 0.00000 -0.00513 -0.00513 -2.72484 D49 3.01057 -0.00012 0.00000 -0.00209 -0.00209 3.00849 D50 2.41879 -0.00001 0.00000 0.00128 0.00128 2.42007 D51 -2.41847 -0.00002 0.00000 -0.00121 -0.00121 -2.41968 D52 3.13793 0.00004 0.00000 0.00338 0.00338 3.14132 D53 -3.14052 0.00000 0.00000 -0.00013 -0.00013 -3.14065 D54 -1.69460 -0.00002 0.00000 -0.00262 -0.00262 -1.69721 D55 -2.42138 0.00005 0.00000 0.00197 0.00198 -2.41940 D56 1.70191 -0.00008 0.00000 -0.00346 -0.00346 1.69845 D57 -3.13536 -0.00009 0.00000 -0.00595 -0.00595 -3.14130 D58 2.42105 -0.00003 0.00000 -0.00136 -0.00136 2.41970 D59 2.46145 0.00001 0.00000 0.00166 0.00166 2.46311 D60 1.43285 0.00005 0.00000 0.00198 0.00199 1.43483 D61 1.97902 0.00005 0.00000 0.00448 0.00448 1.98350 D62 -1.67860 0.00000 0.00000 0.00244 0.00245 -1.67615 D63 -2.70720 0.00004 0.00000 0.00277 0.00277 -2.70443 D64 -2.16103 0.00005 0.00000 0.00526 0.00526 -2.15576 D65 -2.06900 -0.00005 0.00000 -0.00136 -0.00136 -2.07036 D66 -3.09760 -0.00001 0.00000 -0.00103 -0.00104 -3.09864 D67 -2.55143 0.00000 0.00000 0.00146 0.00146 -2.54997 D68 -2.52825 -0.00003 0.00000 -0.00095 -0.00095 -2.52920 D69 2.72633 0.00001 0.00000 -0.00062 -0.00062 2.72571 D70 -3.01068 0.00002 0.00000 0.00187 0.00187 -3.00881 D71 -0.89890 -0.00013 0.00000 -0.00353 -0.00353 -0.90243 D72 -2.02801 0.00002 0.00000 -0.00102 -0.00101 -2.02902 D73 2.54834 0.00000 0.00000 0.00168 0.00168 2.55002 D74 3.00695 0.00001 0.00000 0.00208 0.00208 3.00903 D75 -1.98839 -0.00002 0.00000 0.00479 0.00479 -1.98359 D76 2.15093 -0.00005 0.00000 0.00450 0.00451 2.15544 D77 2.07360 0.00006 0.00000 -0.00218 -0.00217 2.07142 D78 2.53220 0.00006 0.00000 -0.00177 -0.00177 2.53043 D79 -2.46314 0.00003 0.00000 0.00094 0.00094 -2.46219 D80 1.67619 0.00000 0.00000 0.00065 0.00066 1.67684 D81 3.10289 0.00000 0.00000 -0.00312 -0.00312 3.09976 D82 -2.72170 0.00001 0.00000 -0.00271 -0.00272 -2.72441 D83 -1.43385 -0.00003 0.00000 0.00000 -0.00001 -1.43385 D84 2.70548 -0.00006 0.00000 -0.00029 -0.00029 2.70518 D85 2.02635 0.00004 0.00000 0.00259 0.00259 2.02895 D86 -0.40707 -0.00004 0.00000 -0.00398 -0.00397 -0.41105 D87 -0.05114 -0.00006 0.00000 -0.00406 -0.00405 -0.05519 D88 1.61322 -0.00004 0.00000 -0.00008 -0.00007 1.61315 D89 -1.17191 -0.00006 0.00000 -0.00244 -0.00244 -1.17435 D90 1.39557 0.00001 0.00000 -0.00746 -0.00747 1.38810 D91 1.75151 0.00000 0.00000 -0.00754 -0.00755 1.74395 D92 -2.86732 0.00001 0.00000 -0.00356 -0.00357 -2.87089 D93 0.63074 0.00000 0.00000 -0.00593 -0.00594 0.62480 D94 -2.33454 -0.00006 0.00000 -0.00511 -0.00511 -2.33966 D95 -1.97861 -0.00008 0.00000 -0.00519 -0.00519 -1.98380 D96 -0.31425 -0.00006 0.00000 -0.00121 -0.00121 -0.31546 D97 -3.09938 -0.00008 0.00000 -0.00358 -0.00358 -3.10296 D98 0.41543 0.00007 0.00000 -0.00323 -0.00323 0.41220 D99 -1.38901 0.00014 0.00000 0.00124 0.00124 -1.38777 D100 2.33779 0.00004 0.00000 0.00197 0.00197 2.33976 D101 0.06054 0.00006 0.00000 -0.00394 -0.00394 0.05660 D102 -1.74390 0.00013 0.00000 0.00053 0.00053 -1.74337 D103 1.98291 0.00004 0.00000 0.00125 0.00126 1.98417 D104 1.17670 0.00006 0.00000 -0.00149 -0.00149 1.17521 D105 -0.62774 0.00013 0.00000 0.00298 0.00298 -0.62476 D106 3.09907 0.00003 0.00000 0.00371 0.00371 3.10277 D107 -1.60843 0.00003 0.00000 -0.00383 -0.00383 -1.61225 D108 2.87032 0.00010 0.00000 0.00064 0.00064 2.87096 D109 0.31394 0.00001 0.00000 0.00137 0.00137 0.31531 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.012303 0.001800 NO RMS Displacement 0.001894 0.001200 NO Predicted change in Energy=-1.020825D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550432 1.347180 -0.089612 2 1 0 0.263348 1.605479 0.562284 3 1 0 -0.255789 1.194610 -1.113118 4 6 0 -1.813284 1.859865 0.178993 5 1 0 -2.556809 1.812544 -0.597131 6 6 0 -2.242514 2.026208 1.489874 7 1 0 -1.529157 2.324781 2.235532 8 1 0 -3.238261 2.391768 1.670472 9 6 0 -2.431283 0.112545 2.110478 10 1 0 -3.245754 -0.144945 1.459114 11 1 0 -2.724996 0.264585 3.134393 12 6 0 -1.168633 -0.400697 1.841178 13 1 0 -0.425072 -0.354241 2.617330 14 6 0 -0.739649 -0.566685 0.530422 15 1 0 -1.453417 -0.864657 -0.214973 16 1 0 0.256081 -0.932204 0.349602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074209 0.000000 3 H 1.075944 1.801469 0.000000 4 C 1.389169 2.126975 2.130236 0.000000 5 H 2.121247 3.056208 2.437781 1.075843 0.000000 6 C 2.412260 2.704955 3.378491 1.389359 2.121326 7 H 2.705532 2.555431 3.756623 2.127493 3.056540 8 H 3.378385 3.756008 4.251670 2.130256 2.437602 9 C 3.146795 3.447723 4.036732 2.676879 3.199515 10 H 3.448152 4.022697 4.165414 2.776678 2.921395 11 H 4.036700 4.164606 5.000328 3.480018 4.043357 12 C 2.676789 2.776848 3.479390 2.878989 3.573629 13 H 3.199701 2.921925 4.042752 3.574197 4.424028 14 C 2.020674 2.392764 2.457133 2.676628 3.199090 15 H 2.392346 3.106925 2.545890 2.776281 2.920774 16 H 2.457430 2.546590 2.631520 3.479515 4.042560 6 7 8 9 10 6 C 0.000000 7 H 1.074259 0.000000 8 H 1.075993 1.801338 0.000000 9 C 2.020616 2.392375 2.457575 0.000000 10 H 2.391932 3.106297 2.545513 1.074215 0.000000 11 H 2.457752 2.546054 2.632757 1.076005 1.801517 12 C 2.677033 2.777359 3.479994 1.389325 2.127396 13 H 3.200124 2.922659 4.043654 2.121243 3.056389 14 C 3.146783 3.448376 4.036733 2.412375 2.705715 15 H 3.447648 4.022838 4.164717 2.705340 2.555978 16 H 4.036756 4.165544 5.000391 3.378477 3.756813 11 12 13 14 15 11 H 0.000000 12 C 2.130087 0.000000 13 H 2.437201 1.075849 0.000000 14 C 3.378354 1.389122 2.121150 0.000000 15 H 3.756375 2.126998 3.056134 1.074182 0.000000 16 H 4.251374 2.130049 2.437335 1.076001 1.801581 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 -0.977016 -1.206202 -0.257004 2 1 0 -0.823001 -1.277287 -1.317736 3 1 0 -1.300379 -2.126111 0.197816 4 6 0 -1.412382 -0.000329 0.277893 5 1 0 -1.803813 -0.000503 1.280001 6 6 0 -0.977367 1.206058 -0.256625 7 1 0 -0.823339 1.278145 -1.317337 8 1 0 -1.301458 2.125559 0.198614 9 6 0 0.977001 1.206351 0.256538 10 1 0 0.822465 1.278496 1.317128 11 1 0 1.301105 2.125726 -0.198975 12 6 0 1.412510 0.000008 -0.277591 13 1 0 1.804715 -0.000068 -1.279403 14 6 0 0.977219 -1.206024 0.256891 15 1 0 0.822752 -1.277481 1.317503 16 1 0 1.301169 -2.125648 -0.198222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907986 4.0333827 2.4715848 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 231.7580306980 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) = -231.619322328 A.U. after 9 cycles Convg = 0.9792D-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 -0.000000231 0.000013753 0.000013364 2 1 0.000037533 -0.000034166 0.000007586 3 1 -0.000008700 -0.000000657 -0.000031841 4 6 -0.000041238 0.000050623 0.000066162 5 1 -0.000001267 0.000008246 -0.000004261 6 6 0.000016424 -0.000030096 0.000004899 7 1 0.000018978 0.000000442 -0.000034072 8 1 -0.000016016 -0.000033583 -0.000008978 9 6 0.000024704 0.000037310 -0.000024233 10 1 -0.000010615 -0.000038177 0.000003238 11 1 -0.000012636 0.000026558 -0.000017314 12 6 -0.000036106 0.000017795 0.000109289 13 1 0.000003562 0.000006881 -0.000000564 14 6 0.000037684 -0.000021937 -0.000014928 15 1 0.000000369 -0.000008740 -0.000055109 16 1 -0.000012446 0.000005746 -0.000013237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109289 RMS 0.000029427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052382 RMS 0.000008580 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02098 0.00156 0.00580 0.00640 0.00722 Eigenvalues --- 0.00805 0.00869 0.00938 0.01054 0.01114 Eigenvalues --- 0.01198 0.01227 0.01311 0.01405 0.01484 Eigenvalues --- 0.01625 0.01705 0.01960 0.01989 0.02553 Eigenvalues --- 0.03161 0.03468 0.03622 0.04614 0.05735 Eigenvalues --- 0.05883 0.06285 0.07530 0.18575 0.23284 Eigenvalues --- 0.23686 0.26439 0.26571 0.27373 0.28559 Eigenvalues --- 0.29619 0.31671 0.31880 0.32015 0.33652 Eigenvalues --- 0.39059 0.39095 Eigenvectors required to have negative eigenvalues: R5 R20 R7 R22 R26 1 0.31854 -0.29734 0.19983 -0.19423 -0.19061 R10 R9 R6 D6 R21 1 0.16483 0.16305 0.15142 -0.14229 -0.13066 RFO step: Lambda0=1.527150077D-09 Lambda=-3.99524439D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031399 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02996 0.00002 0.00000 0.00009 0.00009 2.03005 R2 2.03324 0.00002 0.00000 0.00011 0.00011 2.03335 R3 2.62515 0.00002 0.00000 0.00021 0.00021 2.62536 R4 5.05840 0.00001 0.00000 0.00005 0.00005 5.05845 R5 3.81852 -0.00001 0.00000 -0.00035 -0.00035 3.81817 R6 4.52088 0.00000 0.00000 -0.00031 -0.00031 4.52056 R7 4.64387 -0.00001 0.00000 -0.00057 -0.00057 4.64330 R8 5.24748 0.00001 0.00000 -0.00002 -0.00002 5.24746 R9 4.52167 -0.00001 0.00000 -0.00116 -0.00116 4.52050 R10 4.64331 0.00000 0.00000 0.00029 0.00029 4.64360 R11 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R12 2.62551 -0.00003 0.00000 -0.00026 -0.00026 2.62525 R13 5.05857 -0.00001 0.00000 -0.00022 -0.00022 5.05835 R14 5.24716 0.00001 0.00000 0.00054 0.00054 5.24770 R15 5.44050 0.00001 0.00000 0.00010 0.00010 5.44060 R16 5.05809 0.00001 0.00000 0.00037 0.00037 5.05847 R17 5.24641 0.00002 0.00000 0.00114 0.00114 5.24755 R18 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03001 R19 2.03333 0.00000 0.00000 -0.00005 -0.00005 2.03328 R20 3.81841 -0.00001 0.00000 -0.00017 -0.00017 3.81824 R21 4.52010 0.00001 0.00000 0.00114 0.00114 4.52123 R22 4.64448 -0.00001 0.00000 -0.00152 -0.00152 4.64296 R23 5.05886 -0.00001 0.00000 -0.00053 -0.00053 5.05833 R24 4.52093 0.00000 0.00000 0.00008 0.00008 4.52102 R25 5.24845 -0.00002 0.00000 -0.00100 -0.00100 5.24745 R26 4.64414 -0.00001 0.00000 -0.00094 -0.00094 4.64320 R27 2.02997 0.00000 0.00000 0.00006 0.00006 2.03003 R28 2.03335 0.00000 0.00000 -0.00006 -0.00006 2.03330 R29 2.62544 -0.00001 0.00000 -0.00015 -0.00015 2.62529 R30 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R31 2.62506 0.00005 0.00000 0.00037 0.00037 2.62543 R32 2.02991 0.00003 0.00000 0.00013 0.00013 2.03004 R33 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03332 A1 1.98660 -0.00001 0.00000 -0.00008 -0.00008 1.98652 A2 2.07441 0.00001 0.00000 0.00049 0.00049 2.07490 A3 2.14130 -0.00001 0.00000 -0.00055 -0.00055 2.14075 A4 1.43633 -0.00001 0.00000 -0.00087 -0.00087 1.43546 A5 2.07740 0.00000 0.00000 -0.00045 -0.00045 2.07695 A6 2.28737 0.00001 0.00000 0.00038 0.00038 2.28775 A7 1.49313 -0.00001 0.00000 -0.00016 -0.00016 1.49297 A8 1.51939 0.00000 0.00000 0.00057 0.00057 1.51996 A9 2.22196 0.00000 0.00000 0.00033 0.00033 2.22229 A10 0.85915 0.00002 0.00000 0.00021 0.00021 0.85936 A11 0.85159 0.00001 0.00000 0.00011 0.00011 0.85170 A12 0.76075 0.00000 0.00000 0.00002 0.00002 0.76077 A13 2.06297 0.00000 0.00000 -0.00016 -0.00016 2.06282 A14 2.10304 0.00000 0.00000 0.00005 0.00005 2.10309 A15 1.67950 0.00000 0.00000 -0.00006 -0.00006 1.67944 A16 1.86676 0.00000 0.00000 -0.00042 -0.00042 1.86633 A17 2.06283 0.00000 0.00000 0.00005 0.00005 2.06288 A18 1.90950 0.00000 0.00000 0.00001 0.00001 1.90950 A19 1.51506 0.00000 0.00000 0.00003 0.00003 1.51509 A20 2.13734 0.00000 0.00000 0.00024 0.00024 2.13758 A21 1.90928 0.00000 0.00000 0.00028 0.00028 1.90955 A22 1.51481 0.00000 0.00000 0.00031 0.00031 1.51513 A23 1.67959 0.00001 0.00000 -0.00017 -0.00017 1.67942 A24 1.86652 0.00001 0.00000 -0.00003 -0.00003 1.86649 A25 0.93491 0.00001 0.00000 -0.00003 -0.00003 0.93488 A26 1.03763 0.00001 0.00000 0.00001 0.00001 1.03764 A27 0.77047 0.00000 0.00000 -0.00011 -0.00011 0.77036 A28 1.03775 0.00000 0.00000 -0.00022 -0.00022 1.03753 A29 0.95665 0.00001 0.00000 -0.00016 -0.00016 0.95649 A30 0.77037 0.00001 0.00000 0.00008 0.00008 0.77046 A31 2.07491 -0.00001 0.00000 -0.00024 -0.00024 2.07467 A32 2.07709 -0.00001 0.00000 0.00006 0.00006 2.07715 A33 2.22201 0.00001 0.00000 0.00028 0.00028 2.22229 A34 1.98624 0.00001 0.00000 0.00032 0.00032 1.98656 A35 2.14091 0.00001 0.00000 0.00006 0.00006 2.14097 A36 1.43551 0.00001 0.00000 0.00034 0.00034 1.43585 A37 1.49311 -0.00001 0.00000 -0.00013 -0.00013 1.49298 A38 1.52031 0.00000 0.00000 -0.00076 -0.00076 1.51955 A39 2.28790 -0.00001 0.00000 -0.00040 -0.00040 2.28750 A40 0.76073 0.00000 0.00000 0.00004 0.00004 0.76076 A41 0.85932 0.00000 0.00000 -0.00009 -0.00009 0.85923 A42 0.85151 0.00000 0.00000 0.00024 0.00024 0.85174 A43 0.85934 -0.00001 0.00000 -0.00010 -0.00010 0.85924 A44 0.85164 -0.00001 0.00000 0.00005 0.00005 0.85169 A45 2.28816 -0.00001 0.00000 -0.00083 -0.00083 2.28733 A46 0.76061 0.00000 0.00000 0.00015 0.00015 0.76076 A47 2.14035 0.00001 0.00000 0.00077 0.00077 2.14112 A48 1.49325 0.00000 0.00000 -0.00041 -0.00041 1.49283 A49 1.43516 0.00001 0.00000 0.00082 0.00082 1.43598 A50 1.52047 0.00000 0.00000 -0.00104 -0.00104 1.51943 A51 2.22223 0.00000 0.00000 -0.00001 -0.00001 2.22222 A52 1.98659 0.00000 0.00000 -0.00007 -0.00007 1.98652 A53 2.07486 0.00000 0.00000 -0.00021 -0.00021 2.07465 A54 2.07685 0.00000 0.00000 0.00039 0.00039 2.07724 A55 0.93480 0.00000 0.00000 0.00005 0.00005 0.93485 A56 1.03749 -0.00001 0.00000 0.00004 0.00004 1.03753 A57 1.67950 0.00000 0.00000 -0.00008 -0.00008 1.67942 A58 1.90981 0.00000 0.00000 -0.00024 -0.00024 1.90958 A59 0.77029 0.00001 0.00000 0.00016 0.00016 0.77045 A60 1.03731 0.00001 0.00000 0.00032 0.00032 1.03763 A61 0.95619 0.00000 0.00000 0.00030 0.00030 0.95649 A62 1.86612 0.00001 0.00000 0.00037 0.00037 1.86649 A63 1.51542 0.00000 0.00000 -0.00028 -0.00028 1.51514 A64 0.77043 -0.00001 0.00000 -0.00005 -0.00005 0.77037 A65 2.13811 0.00000 0.00000 -0.00051 -0.00051 2.13760 A66 1.91004 0.00000 0.00000 -0.00051 -0.00051 1.90953 A67 1.67939 -0.00001 0.00000 0.00005 0.00005 1.67944 A68 1.51567 0.00000 0.00000 -0.00057 -0.00057 1.51511 A69 1.86641 -0.00001 0.00000 -0.00006 -0.00006 1.86635 A70 2.06273 0.00000 0.00000 0.00015 0.00015 2.06288 A71 2.10331 -0.00001 0.00000 -0.00021 -0.00021 2.10310 A72 2.06287 0.00000 0.00000 -0.00007 -0.00007 2.06281 A73 0.76069 0.00001 0.00000 0.00008 0.00008 0.76077 A74 0.85912 0.00001 0.00000 0.00023 0.00023 0.85935 A75 2.14075 0.00000 0.00000 0.00004 0.00004 2.14080 A76 1.49343 -0.00001 0.00000 -0.00059 -0.00059 1.49284 A77 0.85175 0.00001 0.00000 -0.00012 -0.00012 0.85163 A78 2.22221 0.00000 0.00000 0.00001 0.00001 2.22222 A79 1.43592 -0.00001 0.00000 -0.00044 -0.00044 1.43548 A80 1.51964 0.00000 0.00000 0.00018 0.00018 1.51982 A81 2.28775 0.00000 0.00000 -0.00019 -0.00019 2.28756 A82 2.07455 0.00001 0.00000 0.00034 0.00034 2.07489 A83 2.07709 0.00000 0.00000 0.00002 0.00002 2.07711 A84 1.98675 -0.00001 0.00000 -0.00030 -0.00030 1.98645 D1 2.87140 0.00001 0.00000 -0.00013 -0.00013 2.87128 D2 -0.62453 0.00001 0.00000 -0.00030 -0.00030 -0.62483 D3 -1.38787 0.00001 0.00000 -0.00022 -0.00022 -1.38809 D4 -1.74342 0.00001 0.00000 -0.00039 -0.00038 -1.74381 D5 0.31576 0.00000 0.00000 -0.00002 -0.00002 0.31574 D6 3.10301 0.00000 0.00000 -0.00019 -0.00019 3.10282 D7 2.33967 0.00000 0.00000 -0.00011 -0.00011 2.33956 D8 1.98412 0.00000 0.00000 -0.00028 -0.00027 1.98384 D9 -1.61152 0.00000 0.00000 -0.00071 -0.00071 -1.61224 D10 1.17573 0.00000 0.00000 -0.00088 -0.00088 1.17484 D11 0.41238 0.00000 0.00000 -0.00080 -0.00080 0.41158 D12 0.05683 0.00000 0.00000 -0.00097 -0.00097 0.05587 D13 -2.55049 0.00001 0.00000 0.00070 0.00070 -2.54978 D14 -3.00935 0.00000 0.00000 0.00064 0.00064 -3.00871 D15 -2.15653 0.00001 0.00000 0.00122 0.00122 -2.15532 D16 1.98269 0.00001 0.00000 0.00117 0.00117 1.98386 D17 -2.07057 0.00000 0.00000 -0.00051 -0.00051 -2.07108 D18 -2.52944 0.00000 0.00000 -0.00057 -0.00057 -2.53001 D19 -1.67662 0.00000 0.00000 0.00000 0.00000 -1.67662 D20 2.46260 0.00000 0.00000 -0.00004 -0.00004 2.46256 D21 -3.09900 0.00001 0.00000 -0.00038 -0.00038 -3.09938 D22 2.72533 0.00001 0.00000 -0.00045 -0.00045 2.72488 D23 -2.70504 0.00001 0.00000 0.00013 0.00013 -2.70491 D24 1.43418 0.00001 0.00000 0.00008 0.00008 1.43427 D25 0.90220 0.00001 0.00000 0.00079 0.00079 0.90299 D26 0.62466 0.00001 0.00000 0.00030 0.00030 0.62496 D27 -3.10331 0.00001 0.00000 0.00066 0.00066 -3.10265 D28 -1.17489 0.00000 0.00000 -0.00019 -0.00019 -1.17508 D29 -2.87124 0.00001 0.00000 0.00009 0.00009 -2.87116 D30 -0.31603 0.00000 0.00000 0.00045 0.00045 -0.31558 D31 1.61239 0.00000 0.00000 -0.00040 -0.00040 1.61199 D32 1.38829 0.00001 0.00000 -0.00015 -0.00015 1.38814 D33 -2.33968 0.00000 0.00000 0.00021 0.00021 -2.33947 D34 -0.41126 0.00000 0.00000 -0.00064 -0.00064 -0.41190 D35 1.74407 0.00001 0.00000 -0.00029 -0.00029 1.74378 D36 -1.98391 0.00000 0.00000 0.00007 0.00007 -1.98383 D37 -0.05548 0.00000 0.00000 -0.00078 -0.00078 -0.05626 D38 1.67647 0.00000 0.00000 0.00005 0.00005 1.67652 D39 2.70457 0.00001 0.00000 0.00029 0.00029 2.70486 D40 2.15471 0.00001 0.00000 0.00106 0.00106 2.15577 D41 -2.46260 0.00000 0.00000 -0.00015 -0.00015 -2.46275 D42 -1.43449 0.00001 0.00000 0.00009 0.00009 -1.43441 D43 -1.98436 0.00001 0.00000 0.00086 0.00086 -1.98349 D44 2.07130 0.00000 0.00000 -0.00049 -0.00049 2.07081 D45 3.09941 0.00001 0.00000 -0.00025 -0.00025 3.09916 D46 2.54954 0.00001 0.00000 0.00053 0.00053 2.55007 D47 2.53024 0.00000 0.00000 -0.00056 -0.00056 2.52969 D48 -2.72484 0.00001 0.00000 -0.00032 -0.00032 -2.72515 D49 3.00849 0.00001 0.00000 0.00046 0.00046 3.00894 D50 2.42007 -0.00001 0.00000 -0.00048 -0.00048 2.41959 D51 -2.41968 0.00000 0.00000 -0.00008 -0.00008 -2.41976 D52 3.14132 0.00001 0.00000 0.00032 0.00032 -3.14155 D53 -3.14065 -0.00002 0.00000 -0.00117 -0.00117 3.14137 D54 -1.69721 -0.00001 0.00000 -0.00077 -0.00077 -1.69798 D55 -2.41940 0.00000 0.00000 -0.00037 -0.00037 -2.41977 D56 1.69845 -0.00002 0.00000 -0.00092 -0.00092 1.69752 D57 -3.14130 -0.00002 0.00000 -0.00052 -0.00052 3.14136 D58 2.41970 -0.00001 0.00000 -0.00013 -0.00013 2.41957 D59 2.46311 0.00000 0.00000 -0.00051 -0.00051 2.46260 D60 1.43483 0.00000 0.00000 -0.00057 -0.00057 1.43427 D61 1.98350 0.00000 0.00000 0.00025 0.00025 1.98375 D62 -1.67615 0.00000 0.00000 -0.00043 -0.00043 -1.67659 D63 -2.70443 0.00000 0.00000 -0.00049 -0.00049 -2.70492 D64 -2.15576 0.00000 0.00000 0.00032 0.00032 -2.15544 D65 -2.07036 0.00000 0.00000 -0.00070 -0.00070 -2.07106 D66 -3.09864 0.00000 0.00000 -0.00076 -0.00076 -3.09939 D67 -2.54997 0.00000 0.00000 0.00006 0.00006 -2.54991 D68 -2.52920 0.00000 0.00000 -0.00078 -0.00078 -2.52997 D69 2.72571 0.00000 0.00000 -0.00084 -0.00084 2.72488 D70 -3.00881 0.00000 0.00000 -0.00002 -0.00002 -3.00883 D71 -0.90243 -0.00001 0.00000 -0.00053 -0.00053 -0.90297 D72 -2.02902 -0.00001 0.00000 -0.00059 -0.00059 -2.02961 D73 2.55002 0.00000 0.00000 0.00001 0.00001 2.55003 D74 3.00903 0.00000 0.00000 -0.00011 -0.00011 3.00892 D75 -1.98359 0.00000 0.00000 0.00006 0.00006 -1.98353 D76 2.15544 0.00000 0.00000 0.00030 0.00030 2.15574 D77 2.07142 0.00000 0.00000 -0.00057 -0.00057 2.07085 D78 2.53043 0.00000 0.00000 -0.00069 -0.00069 2.52974 D79 -2.46219 0.00000 0.00000 -0.00051 -0.00051 -2.46271 D80 1.67684 0.00000 0.00000 -0.00028 -0.00028 1.67656 D81 3.09976 0.00000 0.00000 -0.00059 -0.00059 3.09918 D82 -2.72441 0.00000 0.00000 -0.00071 -0.00071 -2.72512 D83 -1.43385 0.00000 0.00000 -0.00053 -0.00053 -1.43438 D84 2.70518 0.00000 0.00000 -0.00030 -0.00030 2.70489 D85 2.02895 0.00001 0.00000 0.00066 0.00066 2.02960 D86 -0.41105 0.00000 0.00000 -0.00082 -0.00082 -0.41187 D87 -0.05519 0.00000 0.00000 -0.00104 -0.00104 -0.05623 D88 1.61315 0.00000 0.00000 -0.00110 -0.00110 1.61204 D89 -1.17435 0.00000 0.00000 -0.00071 -0.00071 -1.17505 D90 1.38810 0.00001 0.00000 0.00018 0.00018 1.38828 D91 1.74395 0.00001 0.00000 -0.00003 -0.00003 1.74392 D92 -2.87089 0.00001 0.00000 -0.00010 -0.00010 -2.87100 D93 0.62480 0.00001 0.00000 0.00029 0.00029 0.62509 D94 -2.33966 0.00000 0.00000 0.00037 0.00037 -2.33929 D95 -1.98380 0.00000 0.00000 0.00016 0.00016 -1.98364 D96 -0.31546 0.00000 0.00000 0.00009 0.00009 -0.31537 D97 -3.10296 0.00001 0.00000 0.00049 0.00049 -3.10247 D98 0.41220 0.00000 0.00000 -0.00069 -0.00069 0.41151 D99 -1.38777 0.00001 0.00000 -0.00036 -0.00036 -1.38813 D100 2.33976 0.00000 0.00000 -0.00038 -0.00038 2.33938 D101 0.05660 0.00000 0.00000 -0.00082 -0.00082 0.05579 D102 -1.74337 0.00001 0.00000 -0.00049 -0.00049 -1.74385 D103 1.98417 0.00000 0.00000 -0.00051 -0.00051 1.98366 D104 1.17521 0.00000 0.00000 -0.00044 -0.00044 1.17477 D105 -0.62476 0.00001 0.00000 -0.00011 -0.00011 -0.62487 D106 3.10277 0.00000 0.00000 -0.00013 -0.00013 3.10264 D107 -1.61225 0.00000 0.00000 -0.00008 -0.00008 -1.61234 D108 2.87096 0.00001 0.00000 0.00025 0.00025 2.87121 D109 0.31531 0.00000 0.00000 0.00022 0.00022 0.31553 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001495 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-1.990000D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0759 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R6 R(1,15) 2.3923 -DE/DX = 0.0 ! ! R7 R(1,16) 2.4574 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7768 -DE/DX = 0.0 ! ! R9 R(2,14) 2.3928 -DE/DX = 0.0 ! ! R10 R(3,14) 2.4571 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3894 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6769 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7767 -DE/DX = 0.0 ! ! R15 R(4,12) 2.879 -DE/DX = 0.0 ! ! R16 R(4,14) 2.6766 -DE/DX = 0.0 ! ! R17 R(4,15) 2.7763 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,8) 1.076 -DE/DX = 0.0 ! ! R20 R(6,9) 2.0206 -DE/DX = 0.0 ! ! R21 R(6,10) 2.3919 -DE/DX = 0.0 ! ! R22 R(6,11) 2.4578 -DE/DX = 0.0 ! ! R23 R(6,12) 2.677 -DE/DX = 0.0 ! ! R24 R(7,9) 2.3924 -DE/DX = 0.0 ! ! R25 R(7,12) 2.7774 -DE/DX = 0.0 ! ! R26 R(8,9) 2.4576 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3891 -DE/DX = 0.0001 ! ! R32 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R33 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8239 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8549 -DE/DX = 0.0 ! ! A3 A(2,1,15) 122.6872 -DE/DX = 0.0 ! ! A4 A(2,1,16) 82.2959 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.0263 -DE/DX = 0.0 ! ! A6 A(3,1,12) 131.0567 -DE/DX = 0.0 ! ! A7 A(3,1,15) 85.5502 -DE/DX = 0.0 ! ! A8 A(3,1,16) 87.0547 -DE/DX = 0.0 ! ! A9 A(4,1,16) 127.3089 -DE/DX = 0.0 ! ! A10 A(12,1,15) 49.2257 -DE/DX = 0.0 ! ! A11 A(12,1,16) 48.7924 -DE/DX = 0.0 ! ! A12 A(15,1,16) 43.5877 -DE/DX = 0.0 ! ! A13 A(1,4,5) 118.1996 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.4955 -DE/DX = 0.0 ! ! A15 A(1,4,9) 96.2281 -DE/DX = 0.0 ! ! A16 A(1,4,10) 106.9573 -DE/DX = 0.0 ! ! A17 A(5,4,6) 118.1912 -DE/DX = 0.0 ! ! A18 A(5,4,9) 109.4063 -DE/DX = 0.0 ! ! A19 A(5,4,10) 86.8065 -DE/DX = 0.0 ! ! A20 A(5,4,12) 122.4606 -DE/DX = 0.0 ! ! A21 A(5,4,14) 109.3936 -DE/DX = 0.0 ! ! A22 A(5,4,15) 86.7924 -DE/DX = 0.0 ! ! A23 A(6,4,14) 96.2336 -DE/DX = 0.0 ! ! A24 A(6,4,15) 106.9435 -DE/DX = 0.0 ! ! A25 A(9,4,14) 53.5664 -DE/DX = 0.0 ! ! A26 A(9,4,15) 59.4519 -DE/DX = 0.0 ! ! A27 A(10,4,12) 44.145 -DE/DX = 0.0 ! ! A28 A(10,4,14) 59.4588 -DE/DX = 0.0 ! ! A29 A(10,4,15) 54.8118 -DE/DX = 0.0 ! ! A30 A(12,4,15) 44.1391 -DE/DX = 0.0 ! ! A31 A(4,6,7) 118.8836 -DE/DX = 0.0 ! ! A32 A(4,6,8) 119.0085 -DE/DX = 0.0 ! ! A33 A(4,6,11) 127.3119 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8031 -DE/DX = 0.0 ! ! A35 A(7,6,10) 122.665 -DE/DX = 0.0 ! ! A36 A(7,6,11) 82.2489 -DE/DX = 0.0 ! ! A37 A(8,6,10) 85.5491 -DE/DX = 0.0 ! ! A38 A(8,6,11) 87.1075 -DE/DX = 0.0 ! ! A39 A(8,6,12) 131.0868 -DE/DX = 0.0 ! ! A40 A(10,6,11) 43.5863 -DE/DX = 0.0 ! ! A41 A(10,6,12) 49.2357 -DE/DX = 0.0 ! ! A42 A(11,6,12) 48.7878 -DE/DX = 0.0 ! ! A43 A(4,9,7) 49.2368 -DE/DX = 0.0 ! ! A44 A(4,9,8) 48.7953 -DE/DX = 0.0 ! ! A45 A(4,9,11) 131.1018 -DE/DX = 0.0 ! ! A46 A(7,9,8) 43.5798 -DE/DX = 0.0 ! ! A47 A(7,9,10) 122.6328 -DE/DX = 0.0 ! ! A48 A(7,9,11) 85.5568 -DE/DX = 0.0 ! ! A49 A(8,9,10) 82.2284 -DE/DX = 0.0 ! ! A50 A(8,9,11) 87.1165 -DE/DX = 0.0 ! ! A51 A(8,9,12) 127.3245 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8232 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8806 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.9946 -DE/DX = 0.0 ! ! A55 A(1,12,6) 53.5602 -DE/DX = 0.0 ! ! A56 A(1,12,7) 59.4439 -DE/DX = 0.0 ! ! A57 A(1,12,9) 96.228 -DE/DX = 0.0 ! ! A58 A(1,12,13) 109.4243 -DE/DX = 0.0 ! ! A59 A(2,12,4) 44.1345 -DE/DX = 0.0 ! ! A60 A(2,12,6) 59.4337 -DE/DX = 0.0 ! ! A61 A(2,12,7) 54.7857 -DE/DX = 0.0 ! ! A62 A(2,12,9) 106.9206 -DE/DX = 0.0 ! ! A63 A(2,12,13) 86.8272 -DE/DX = 0.0 ! ! A64 A(4,12,7) 44.1421 -DE/DX = 0.0 ! ! A65 A(4,12,13) 122.5048 -DE/DX = 0.0 ! ! A66 A(6,12,13) 109.4372 -DE/DX = 0.0 ! ! A67 A(6,12,14) 96.222 -DE/DX = 0.0 ! ! A68 A(7,12,13) 86.8417 -DE/DX = 0.0 ! ! A69 A(7,12,14) 106.9373 -DE/DX = 0.0 ! ! A70 A(9,12,13) 118.1858 -DE/DX = 0.0 ! ! A71 A(9,12,14) 120.5108 -DE/DX = 0.0 ! ! A72 A(13,12,14) 118.1939 -DE/DX = 0.0 ! ! A73 A(2,14,3) 43.5843 -DE/DX = 0.0 ! ! A74 A(2,14,4) 49.2241 -DE/DX = 0.0 ! ! A75 A(2,14,15) 122.6561 -DE/DX = 0.0 ! ! A76 A(2,14,16) 85.5673 -DE/DX = 0.0 ! ! A77 A(3,14,4) 48.8014 -DE/DX = 0.0 ! ! A78 A(3,14,12) 127.3232 -DE/DX = 0.0 ! ! A79 A(3,14,15) 82.2723 -DE/DX = 0.0 ! ! A80 A(3,14,16) 87.0689 -DE/DX = 0.0 ! ! A81 A(4,14,16) 131.0783 -DE/DX = 0.0 ! ! A82 A(12,14,15) 118.863 -DE/DX = 0.0 ! ! A83 A(12,14,16) 119.0084 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8324 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5194 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.7829 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -79.5192 -DE/DX = 0.0 ! ! D4 D(2,1,4,10) -99.8908 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 18.0915 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 177.7893 -DE/DX = 0.0 ! ! D7 D(3,1,4,9) 134.0529 -DE/DX = 0.0 ! ! D8 D(3,1,4,10) 113.6814 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) -92.3335 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) 67.3642 -DE/DX = 0.0 ! ! D11 D(16,1,4,9) 23.6279 -DE/DX = 0.0 ! ! D12 D(16,1,4,10) 3.2563 -DE/DX = 0.0 ! ! D13 D(3,1,12,6) -146.1322 -DE/DX = 0.0 ! ! D14 D(3,1,12,7) -172.4232 -DE/DX = 0.0 ! ! D15 D(3,1,12,9) -123.5603 -DE/DX = 0.0 ! ! D16 D(3,1,12,13) 113.5997 -DE/DX = 0.0 ! ! D17 D(15,1,12,6) -118.6352 -DE/DX = 0.0 ! ! D18 D(15,1,12,7) -144.9262 -DE/DX = 0.0 ! ! D19 D(15,1,12,9) -96.0633 -DE/DX = 0.0 ! ! D20 D(15,1,12,13) 141.0967 -DE/DX = 0.0 ! ! D21 D(16,1,12,6) -177.5594 -DE/DX = 0.0 ! ! D22 D(16,1,12,7) 156.1496 -DE/DX = 0.0 ! ! D23 D(16,1,12,9) -154.9875 -DE/DX = 0.0 ! ! D24 D(16,1,12,13) 82.1725 -DE/DX = 0.0 ! ! D25 D(1,2,12,14) 51.6922 -DE/DX = 0.0 ! ! D26 D(1,4,6,7) 35.7907 -DE/DX = 0.0 ! ! D27 D(1,4,6,8) -177.8065 -DE/DX = 0.0 ! ! D28 D(1,4,6,11) -67.316 -DE/DX = 0.0 ! ! D29 D(5,4,6,7) -164.51 -DE/DX = 0.0 ! ! D30 D(5,4,6,8) -18.1071 -DE/DX = 0.0 ! ! D31 D(5,4,6,11) 92.3834 -DE/DX = 0.0 ! ! D32 D(14,4,6,7) 79.5434 -DE/DX = 0.0 ! ! D33 D(14,4,6,8) -134.0538 -DE/DX = 0.0 ! ! D34 D(14,4,6,11) -23.5633 -DE/DX = 0.0 ! ! D35 D(15,4,6,7) 99.9277 -DE/DX = 0.0 ! ! D36 D(15,4,6,8) -113.6694 -DE/DX = 0.0 ! ! D37 D(15,4,6,11) -3.1789 -DE/DX = 0.0 ! ! D38 D(1,4,9,7) 96.0545 -DE/DX = 0.0 ! ! D39 D(1,4,9,8) 154.9606 -DE/DX = 0.0 ! ! D40 D(1,4,9,11) 123.4558 -DE/DX = 0.0 ! ! D41 D(5,4,9,7) -141.0965 -DE/DX = 0.0 ! ! D42 D(5,4,9,8) -82.1904 -DE/DX = 0.0 ! ! D43 D(5,4,9,11) -113.6952 -DE/DX = 0.0 ! ! D44 D(14,4,9,7) 118.6767 -DE/DX = 0.0 ! ! D45 D(14,4,9,8) 177.5828 -DE/DX = 0.0 ! ! D46 D(14,4,9,11) 146.078 -DE/DX = 0.0 ! ! D47 D(15,4,9,7) 144.9723 -DE/DX = 0.0 ! ! D48 D(15,4,9,8) -156.1216 -DE/DX = 0.0 ! ! D49 D(15,4,9,11) 172.3736 -DE/DX = 0.0 ! ! D50 D(5,4,12,2) 138.6596 -DE/DX = 0.0 ! ! D51 D(5,4,12,7) -138.6376 -DE/DX = 0.0 ! ! D52 D(5,4,12,13) -180.0158 -DE/DX = 0.0 ! ! D53 D(10,4,12,2) 180.054 -DE/DX = 0.0 ! ! D54 D(10,4,12,7) -97.2433 -DE/DX = 0.0 ! ! D55 D(10,4,12,13) -138.6214 -DE/DX = 0.0 ! ! D56 D(15,4,12,2) 97.3138 -DE/DX = 0.0 ! ! D57 D(15,4,12,7) 180.0166 -DE/DX = 0.0 ! ! D58 D(15,4,12,13) 138.6384 -DE/DX = 0.0 ! ! D59 D(5,4,14,2) 141.1257 -DE/DX = 0.0 ! ! D60 D(5,4,14,3) 82.2098 -DE/DX = 0.0 ! ! D61 D(5,4,14,16) 113.646 -DE/DX = 0.0 ! ! D62 D(6,4,14,2) -96.0365 -DE/DX = 0.0 ! ! D63 D(6,4,14,3) -154.9524 -DE/DX = 0.0 ! ! D64 D(6,4,14,16) -123.5162 -DE/DX = 0.0 ! ! D65 D(9,4,14,2) -118.6229 -DE/DX = 0.0 ! ! D66 D(9,4,14,3) -177.5388 -DE/DX = 0.0 ! ! D67 D(9,4,14,16) -146.1026 -DE/DX = 0.0 ! ! D68 D(10,4,14,2) -144.9124 -DE/DX = 0.0 ! ! D69 D(10,4,14,3) 156.1718 -DE/DX = 0.0 ! ! D70 D(10,4,14,16) -172.392 -DE/DX = 0.0 ! ! D71 D(14,4,15,1) -51.7057 -DE/DX = 0.0 ! ! D72 D(9,6,10,4) -116.2542 -DE/DX = 0.0 ! ! D73 D(8,6,12,1) 146.1056 -DE/DX = 0.0 ! ! D74 D(8,6,12,2) 172.4047 -DE/DX = 0.0 ! ! D75 D(8,6,12,13) -113.6515 -DE/DX = 0.0 ! ! D76 D(8,6,12,14) 123.4977 -DE/DX = 0.0 ! ! D77 D(10,6,12,1) 118.6839 -DE/DX = 0.0 ! ! D78 D(10,6,12,2) 144.983 -DE/DX = 0.0 ! ! D79 D(10,6,12,13) -141.0732 -DE/DX = 0.0 ! ! D80 D(10,6,12,14) 96.076 -DE/DX = 0.0 ! ! D81 D(11,6,12,1) 177.6034 -DE/DX = 0.0 ! ! D82 D(11,6,12,2) -156.0975 -DE/DX = 0.0 ! ! D83 D(11,6,12,13) -82.1537 -DE/DX = 0.0 ! ! D84 D(11,6,12,14) 154.9955 -DE/DX = 0.0 ! ! D85 D(6,7,9,12) 116.2502 -DE/DX = 0.0 ! ! D86 D(8,9,12,1) -23.5512 -DE/DX = 0.0 ! ! D87 D(8,9,12,2) -3.1623 -DE/DX = 0.0 ! ! D88 D(8,9,12,13) 92.4264 -DE/DX = 0.0 ! ! D89 D(8,9,12,14) -67.2851 -DE/DX = 0.0 ! ! D90 D(10,9,12,1) 79.5322 -DE/DX = 0.0 ! ! D91 D(10,9,12,2) 99.9211 -DE/DX = 0.0 ! ! D92 D(10,9,12,13) -164.4901 -DE/DX = 0.0 ! ! D93 D(10,9,12,14) 35.7984 -DE/DX = 0.0 ! ! D94 D(11,9,12,1) -134.0525 -DE/DX = 0.0 ! ! D95 D(11,9,12,2) -113.6635 -DE/DX = 0.0 ! ! D96 D(11,9,12,13) -18.0748 -DE/DX = 0.0 ! ! D97 D(11,9,12,14) -177.7863 -DE/DX = 0.0 ! ! D98 D(6,12,14,3) 23.6172 -DE/DX = 0.0 ! ! D99 D(6,12,14,15) -79.5135 -DE/DX = 0.0 ! ! D100 D(6,12,14,16) 134.0583 -DE/DX = 0.0 ! ! D101 D(7,12,14,3) 3.2432 -DE/DX = 0.0 ! ! D102 D(7,12,14,15) -99.8875 -DE/DX = 0.0 ! ! D103 D(7,12,14,16) 113.6844 -DE/DX = 0.0 ! ! D104 D(9,12,14,3) 67.3346 -DE/DX = 0.0 ! ! D105 D(9,12,14,15) -35.796 -DE/DX = 0.0 ! ! D106 D(9,12,14,16) 177.7758 -DE/DX = 0.0 ! ! D107 D(13,12,14,3) -92.3752 -DE/DX = 0.0 ! ! D108 D(13,12,14,15) 164.4941 -DE/DX = 0.0 ! ! D109 D(13,12,14,16) 18.066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550432 1.347180 -0.089612 2 1 0 0.263348 1.605479 0.562284 3 1 0 -0.255789 1.194610 -1.113118 4 6 0 -1.813284 1.859865 0.178993 5 1 0 -2.556809 1.812544 -0.597131 6 6 0 -2.242514 2.026208 1.489874 7 1 0 -1.529157 2.324781 2.235532 8 1 0 -3.238261 2.391768 1.670472 9 6 0 -2.431283 0.112545 2.110478 10 1 0 -3.245754 -0.144945 1.459114 11 1 0 -2.724996 0.264585 3.134393 12 6 0 -1.168633 -0.400697 1.841178 13 1 0 -0.425072 -0.354241 2.617330 14 6 0 -0.739649 -0.566685 0.530422 15 1 0 -1.453417 -0.864657 -0.214973 16 1 0 0.256081 -0.932204 0.349602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074209 0.000000 3 H 1.075944 1.801469 0.000000 4 C 1.389169 2.126975 2.130236 0.000000 5 H 2.121247 3.056208 2.437781 1.075843 0.000000 6 C 2.412260 2.704955 3.378491 1.389359 2.121326 7 H 2.705532 2.555431 3.756623 2.127493 3.056540 8 H 3.378385 3.756008 4.251670 2.130256 2.437602 9 C 3.146795 3.447723 4.036732 2.676879 3.199515 10 H 3.448152 4.022697 4.165414 2.776678 2.921395 11 H 4.036700 4.164606 5.000328 3.480018 4.043357 12 C 2.676789 2.776848 3.479390 2.878989 3.573629 13 H 3.199701 2.921925 4.042752 3.574197 4.424028 14 C 2.020674 2.392764 2.457133 2.676628 3.199090 15 H 2.392346 3.106925 2.545890 2.776281 2.920774 16 H 2.457430 2.546590 2.631520 3.479515 4.042560 6 7 8 9 10 6 C 0.000000 7 H 1.074259 0.000000 8 H 1.075993 1.801338 0.000000 9 C 2.020616 2.392375 2.457575 0.000000 10 H 2.391932 3.106297 2.545513 1.074215 0.000000 11 H 2.457752 2.546054 2.632757 1.076005 1.801517 12 C 2.677033 2.777359 3.479994 1.389325 2.127396 13 H 3.200124 2.922659 4.043654 2.121243 3.056389 14 C 3.146783 3.448376 4.036733 2.412375 2.705715 15 H 3.447648 4.022838 4.164717 2.705340 2.555978 16 H 4.036756 4.165544 5.000391 3.378477 3.756813 11 12 13 14 15 11 H 0.000000 12 C 2.130087 0.000000 13 H 2.437201 1.075849 0.000000 14 C 3.378354 1.389122 2.121150 0.000000 15 H 3.756375 2.126998 3.056134 1.074182 0.000000 16 H 4.251374 2.130049 2.437335 1.076001 1.801581 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 -0.977016 -1.206202 -0.257004 2 1 0 -0.823001 -1.277287 -1.317736 3 1 0 -1.300379 -2.126111 0.197816 4 6 0 -1.412382 -0.000329 0.277893 5 1 0 -1.803813 -0.000503 1.280001 6 6 0 -0.977367 1.206058 -0.256625 7 1 0 -0.823339 1.278145 -1.317337 8 1 0 -1.301458 2.125559 0.198614 9 6 0 0.977001 1.206351 0.256538 10 1 0 0.822465 1.278496 1.317128 11 1 0 1.301105 2.125726 -0.198975 12 6 0 1.412510 0.000008 -0.277591 13 1 0 1.804715 -0.000068 -1.279403 14 6 0 0.977219 -1.206024 0.256891 15 1 0 0.822752 -1.277481 1.317503 16 1 0 1.301169 -2.125648 -0.198222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907986 4.0333827 2.4715848 ********************************************************************** 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03227 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76458 -0.74766 -0.65471 -0.63084 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50751 -0.50300 Alpha occ. eigenvalues -- -0.47903 -0.33707 -0.28108 Alpha virt. eigenvalues -- 0.14417 0.20672 0.28004 0.28801 0.30974 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34108 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38826 0.41866 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57358 0.88002 0.88841 0.89365 Alpha virt. eigenvalues -- 0.93599 0.97945 0.98266 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12134 1.14693 1.20023 Alpha virt. eigenvalues -- 1.26121 1.28954 1.29578 1.31547 1.33179 Alpha virt. eigenvalues -- 1.34295 1.38374 1.40630 1.41953 1.43383 Alpha virt. eigenvalues -- 1.45974 1.48868 1.61263 1.62741 1.67681 Alpha virt. eigenvalues -- 1.77715 1.95830 2.00061 2.28229 2.30809 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373109 0.397100 0.387654 0.438490 -0.042369 -0.112878 2 H 0.397100 0.474379 -0.024070 -0.049780 0.002276 0.000548 3 H 0.387654 -0.024070 0.471683 -0.044462 -0.002375 0.003384 4 C 0.438490 -0.049780 -0.044462 5.303786 0.407678 0.438456 5 H -0.042369 0.002276 -0.002375 0.407678 0.468713 -0.042364 6 C -0.112878 0.000548 0.003384 0.438456 -0.042364 5.372941 7 H 0.000553 0.001857 -0.000042 -0.049705 0.002273 0.397063 8 H 0.003386 -0.000042 -0.000062 -0.044476 -0.002377 0.387644 9 C -0.018439 0.000460 0.000187 -0.055797 0.000217 0.093429 10 H 0.000461 -0.000005 -0.000011 -0.006392 0.000398 -0.021025 11 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010525 12 C -0.055787 -0.006382 0.001082 -0.052650 0.000011 -0.055757 13 H 0.000216 0.000397 -0.000016 0.000010 0.000004 0.000217 14 C 0.093206 -0.020961 -0.010548 -0.055822 0.000216 -0.018439 15 H -0.020996 0.000958 -0.000563 -0.006398 0.000399 0.000460 16 H -0.010529 -0.000560 -0.000293 0.001083 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000553 0.003386 -0.018439 0.000461 0.000187 -0.055787 2 H 0.001857 -0.000042 0.000460 -0.000005 -0.000011 -0.006382 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001082 4 C -0.049705 -0.044476 -0.055797 -0.006392 0.001082 -0.052650 5 H 0.002273 -0.002377 0.000217 0.000398 -0.000016 0.000011 6 C 0.397063 0.387644 0.093429 -0.021025 -0.010525 -0.055757 7 H 0.474406 -0.024096 -0.020990 0.000959 -0.000562 -0.006375 8 H -0.024096 0.471790 -0.010539 -0.000564 -0.000290 0.001081 9 C -0.020990 -0.010539 5.372984 0.397083 0.387654 0.438410 10 H 0.000959 -0.000564 0.397083 0.474398 -0.024073 -0.049722 11 H -0.000562 -0.000290 0.387654 -0.024073 0.471779 -0.044502 12 C -0.006375 0.001081 0.438410 -0.049722 -0.044502 5.303746 13 H 0.000397 -0.000016 -0.042374 0.002274 -0.002380 0.407693 14 C 0.000461 0.000187 -0.112822 0.000560 0.003386 0.438460 15 H -0.000005 -0.000011 0.000554 0.001855 -0.000042 -0.049776 16 H -0.000011 0.000000 0.003385 -0.000042 -0.000062 -0.044492 13 14 15 16 1 C 0.000216 0.093206 -0.020996 -0.010529 2 H 0.000397 -0.020961 0.000958 -0.000560 3 H -0.000016 -0.010548 -0.000563 -0.000293 4 C 0.000010 -0.055822 -0.006398 0.001083 5 H 0.000004 0.000216 0.000399 -0.000016 6 C 0.000217 -0.018439 0.000460 0.000187 7 H 0.000397 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042374 -0.112822 0.000554 0.003385 10 H 0.002274 0.000560 0.001855 -0.000042 11 H -0.002380 0.003386 -0.000042 -0.000062 12 C 0.407693 0.438460 -0.049776 -0.044492 13 H 0.468728 -0.042381 0.002276 -0.002379 14 C -0.042381 5.373132 0.397114 0.387660 15 H 0.002276 0.397114 0.474382 -0.024062 16 H -0.002379 0.387660 -0.024062 0.471714 Mulliken atomic charges: 1 1 C -0.433362 2 H 0.223835 3 H 0.218452 4 C -0.225103 5 H 0.207335 6 C -0.433341 7 H 0.223817 8 H 0.218386 9 C -0.433400 10 H 0.223846 11 H 0.218374 12 C -0.225039 13 H 0.207336 14 C -0.433409 15 H 0.223854 16 H 0.218420 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008925 4 C -0.017769 6 C 0.008861 9 C 0.008821 12 C -0.017703 14 C 0.008865 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= -0.0002 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3726 YY= -35.6422 ZZ= -36.8766 XY= -0.0011 XZ= -2.0250 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4088 YY= 3.3216 ZZ= 2.0872 XY= -0.0011 XZ= -2.0250 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0075 YYY= -0.0077 ZZZ= 0.0008 XYY= -0.0015 XXY= 0.0013 XXZ= -0.0063 XZZ= -0.0028 YZZ= 0.0011 YYZ= -0.0017 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6643 YYYY= -308.2032 ZZZZ= -86.4990 XXXY= -0.0079 XXXZ= -13.2362 YYYX= -0.0021 YYYZ= -0.0036 ZZZX= -2.6546 ZZZY= -0.0011 XXYY= -111.4724 XXZZ= -73.4677 YYZZ= -68.8269 XXYZ= -0.0009 YYXZ= -4.0247 ZZXY= -0.0004 N-N= 2.317580306980D+02 E-N=-1.001857156943D+03 KE= 2.312269469722D+02 1|1|UNPC-CHWS-265|FTS|RHF|3-21G|C6H10|SMW110|28-Oct-2012|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g geom=connectivity||Chair TS OPTFREQ||0,1 |C,-0.5504319201,1.3471798231,-0.0896123344|H,0.2633482489,1.605479472 4,0.5622837497|H,-0.25578916,1.1946095055,-1.1131183178|C,-1.813283725 9,1.8598653714,0.1789930764|H,-2.5568090213,1.8125439417,-0.597131063| C,-2.2425143865,2.0262079417,1.4898738916|H,-1.5291566906,2.3247813879 ,2.2355320995|H,-3.238260947,2.3917675773,1.6704721614|C,-2.4312831544 ,0.1125451098,2.1104775563|H,-3.2457539368,-0.1449447625,1.4591137218| H,-2.7249962565,0.2645853381,3.1343928786|C,-1.1686330141,-0.400697177 3,1.8411784682|H,-0.4250723791,-0.3542411194,2.61733019|C,-0.739649488 8,-0.5666848267,0.5304223357|H,-1.4534174402,-0.8646567355,-0.21497282 96|H,0.2560809725,-0.9322037777,0.3496022357||Version=EM64W-G09RevC.01 |State=1-A|HF=-231.6193223|RMSD=9.792e-009|RMSF=2.943e-005|Dipole=0.00 02696,-0.0000294,-0.0001458|Quadrupole=2.1484609,-3.6893579,1.540897,- 0.6270492,-0.0739622,1.976357|PG=C01 [X(C6H10)]||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 28 18:57:31 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\smw110\Desktop\Module_3\2b_hexadiene_chair_optfreq.chk ---------------- Chair TS OPTFREQ ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5504319201,1.3471798231,-0.0896123344 H,0,0.2633482489,1.6054794724,0.5622837497 H,0,-0.25578916,1.1946095055,-1.1131183178 C,0,-1.8132837259,1.8598653714,0.1789930764 H,0,-2.5568090213,1.8125439417,-0.597131063 C,0,-2.2425143865,2.0262079417,1.4898738916 H,0,-1.5291566906,2.3247813879,2.2355320995 H,0,-3.238260947,2.3917675773,1.6704721614 C,0,-2.4312831544,0.1125451098,2.1104775563 H,0,-3.2457539368,-0.1449447625,1.4591137218 H,0,-2.7249962565,0.2645853381,3.1343928786 C,0,-1.1686330141,-0.4006971773,1.8411784682 H,0,-0.4250723791,-0.3542411194,2.61733019 C,0,-0.7396494888,-0.5666848267,0.5304223357 H,0,-1.4534174402,-0.8646567355,-0.2149728296 H,0,0.2560809725,-0.9322037777,0.3496022357 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0759 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.6768 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.0207 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.3923 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.4574 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.7768 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.3928 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.4571 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3894 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6769 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.7767 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.879 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.6766 calculate D2E/DX2 analytically ! ! R17 R(4,15) 2.7763 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.0206 calculate D2E/DX2 analytically ! ! R21 R(6,10) 2.3919 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.4578 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.677 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.3924 calculate D2E/DX2 analytically ! ! R25 R(7,12) 2.7774 calculate D2E/DX2 analytically ! ! R26 R(8,9) 2.4576 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3891 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8239 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8549 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 122.6872 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 82.2959 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.0263 calculate D2E/DX2 analytically ! ! A6 A(3,1,12) 131.0567 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 85.5502 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 87.0547 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 127.3089 calculate D2E/DX2 analytically ! ! A10 A(12,1,15) 49.2257 calculate D2E/DX2 analytically ! ! A11 A(12,1,16) 48.7924 calculate D2E/DX2 analytically ! ! A12 A(15,1,16) 43.5877 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 118.1996 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.4955 calculate D2E/DX2 analytically ! ! A15 A(1,4,9) 96.2281 calculate D2E/DX2 analytically ! ! A16 A(1,4,10) 106.9573 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 118.1912 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 109.4063 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 86.8065 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 122.4606 calculate D2E/DX2 analytically ! ! A21 A(5,4,14) 109.3936 calculate D2E/DX2 analytically ! ! A22 A(5,4,15) 86.7924 calculate D2E/DX2 analytically ! ! A23 A(6,4,14) 96.2336 calculate D2E/DX2 analytically ! ! A24 A(6,4,15) 106.9435 calculate D2E/DX2 analytically ! ! A25 A(9,4,14) 53.5664 calculate D2E/DX2 analytically ! ! A26 A(9,4,15) 59.4519 calculate D2E/DX2 analytically ! ! A27 A(10,4,12) 44.145 calculate D2E/DX2 analytically ! ! A28 A(10,4,14) 59.4588 calculate D2E/DX2 analytically ! ! A29 A(10,4,15) 54.8118 calculate D2E/DX2 analytically ! ! A30 A(12,4,15) 44.1391 calculate D2E/DX2 analytically ! ! A31 A(4,6,7) 118.8836 calculate D2E/DX2 analytically ! ! A32 A(4,6,8) 119.0085 calculate D2E/DX2 analytically ! ! A33 A(4,6,11) 127.3119 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 113.8031 calculate D2E/DX2 analytically ! ! A35 A(7,6,10) 122.665 calculate D2E/DX2 analytically ! ! A36 A(7,6,11) 82.2489 calculate D2E/DX2 analytically ! ! A37 A(8,6,10) 85.5491 calculate D2E/DX2 analytically ! ! A38 A(8,6,11) 87.1075 calculate D2E/DX2 analytically ! ! A39 A(8,6,12) 131.0868 calculate D2E/DX2 analytically ! ! A40 A(10,6,11) 43.5863 calculate D2E/DX2 analytically ! ! A41 A(10,6,12) 49.2357 calculate D2E/DX2 analytically ! ! A42 A(11,6,12) 48.7878 calculate D2E/DX2 analytically ! ! A43 A(4,9,7) 49.2368 calculate D2E/DX2 analytically ! ! A44 A(4,9,8) 48.7953 calculate D2E/DX2 analytically ! ! A45 A(4,9,11) 131.1018 calculate D2E/DX2 analytically ! ! A46 A(7,9,8) 43.5798 calculate D2E/DX2 analytically ! ! A47 A(7,9,10) 122.6328 calculate D2E/DX2 analytically ! ! A48 A(7,9,11) 85.5568 calculate D2E/DX2 analytically ! ! A49 A(8,9,10) 82.2284 calculate D2E/DX2 analytically ! ! A50 A(8,9,11) 87.1165 calculate D2E/DX2 analytically ! ! A51 A(8,9,12) 127.3245 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 113.8232 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 118.8806 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 118.9946 calculate D2E/DX2 analytically ! ! A55 A(1,12,6) 53.5602 calculate D2E/DX2 analytically ! ! A56 A(1,12,7) 59.4439 calculate D2E/DX2 analytically ! ! A57 A(1,12,9) 96.228 calculate D2E/DX2 analytically ! ! A58 A(1,12,13) 109.4243 calculate D2E/DX2 analytically ! ! A59 A(2,12,4) 44.1345 calculate D2E/DX2 analytically ! ! A60 A(2,12,6) 59.4337 calculate D2E/DX2 analytically ! ! A61 A(2,12,7) 54.7857 calculate D2E/DX2 analytically ! ! A62 A(2,12,9) 106.9206 calculate D2E/DX2 analytically ! ! A63 A(2,12,13) 86.8272 calculate D2E/DX2 analytically ! ! A64 A(4,12,7) 44.1421 calculate D2E/DX2 analytically ! ! A65 A(4,12,13) 122.5048 calculate D2E/DX2 analytically ! ! A66 A(6,12,13) 109.4372 calculate D2E/DX2 analytically ! ! A67 A(6,12,14) 96.222 calculate D2E/DX2 analytically ! ! A68 A(7,12,13) 86.8417 calculate D2E/DX2 analytically ! ! A69 A(7,12,14) 106.9373 calculate D2E/DX2 analytically ! ! A70 A(9,12,13) 118.1858 calculate D2E/DX2 analytically ! ! A71 A(9,12,14) 120.5108 calculate D2E/DX2 analytically ! ! A72 A(13,12,14) 118.1939 calculate D2E/DX2 analytically ! ! A73 A(2,14,3) 43.5843 calculate D2E/DX2 analytically ! ! A74 A(2,14,4) 49.2241 calculate D2E/DX2 analytically ! ! A75 A(2,14,15) 122.6561 calculate D2E/DX2 analytically ! ! A76 A(2,14,16) 85.5673 calculate D2E/DX2 analytically ! ! A77 A(3,14,4) 48.8014 calculate D2E/DX2 analytically ! ! A78 A(3,14,12) 127.3232 calculate D2E/DX2 analytically ! ! A79 A(3,14,15) 82.2723 calculate D2E/DX2 analytically ! ! A80 A(3,14,16) 87.0689 calculate D2E/DX2 analytically ! ! A81 A(4,14,16) 131.0783 calculate D2E/DX2 analytically ! ! A82 A(12,14,15) 118.863 calculate D2E/DX2 analytically ! ! A83 A(12,14,16) 119.0084 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 113.8324 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.5194 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.7829 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) -79.5192 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,10) -99.8908 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 18.0915 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 177.7893 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,9) 134.0529 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,10) 113.6814 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,5) -92.3335 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,6) 67.3642 calculate D2E/DX2 analytically ! ! D11 D(16,1,4,9) 23.6279 calculate D2E/DX2 analytically ! ! D12 D(16,1,4,10) 3.2563 calculate D2E/DX2 analytically ! ! D13 D(3,1,12,6) -146.1322 calculate D2E/DX2 analytically ! ! D14 D(3,1,12,7) -172.4232 calculate D2E/DX2 analytically ! ! D15 D(3,1,12,9) -123.5603 calculate D2E/DX2 analytically ! ! D16 D(3,1,12,13) 113.5997 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,6) -118.6352 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,7) -144.9262 calculate D2E/DX2 analytically ! ! D19 D(15,1,12,9) -96.0633 calculate D2E/DX2 analytically ! ! D20 D(15,1,12,13) 141.0967 calculate D2E/DX2 analytically ! ! D21 D(16,1,12,6) -177.5594 calculate D2E/DX2 analytically ! ! D22 D(16,1,12,7) 156.1496 calculate D2E/DX2 analytically ! ! D23 D(16,1,12,9) -154.9875 calculate D2E/DX2 analytically ! ! D24 D(16,1,12,13) 82.1725 calculate D2E/DX2 analytically ! ! D25 D(1,2,12,14) 51.6922 calculate D2E/DX2 analytically ! ! D26 D(1,4,6,7) 35.7907 calculate D2E/DX2 analytically ! ! D27 D(1,4,6,8) -177.8065 calculate D2E/DX2 analytically ! ! D28 D(1,4,6,11) -67.316 calculate D2E/DX2 analytically ! ! D29 D(5,4,6,7) -164.51 calculate D2E/DX2 analytically ! ! D30 D(5,4,6,8) -18.1071 calculate D2E/DX2 analytically ! ! D31 D(5,4,6,11) 92.3834 calculate D2E/DX2 analytically ! ! D32 D(14,4,6,7) 79.5434 calculate D2E/DX2 analytically ! ! D33 D(14,4,6,8) -134.0538 calculate D2E/DX2 analytically ! ! D34 D(14,4,6,11) -23.5633 calculate D2E/DX2 analytically ! ! D35 D(15,4,6,7) 99.9277 calculate D2E/DX2 analytically ! ! D36 D(15,4,6,8) -113.6694 calculate D2E/DX2 analytically ! ! D37 D(15,4,6,11) -3.1789 calculate D2E/DX2 analytically ! ! D38 D(1,4,9,7) 96.0545 calculate D2E/DX2 analytically ! ! D39 D(1,4,9,8) 154.9606 calculate D2E/DX2 analytically ! ! D40 D(1,4,9,11) 123.4558 calculate D2E/DX2 analytically ! ! D41 D(5,4,9,7) -141.0965 calculate D2E/DX2 analytically ! ! D42 D(5,4,9,8) -82.1904 calculate D2E/DX2 analytically ! ! D43 D(5,4,9,11) -113.6952 calculate D2E/DX2 analytically ! ! D44 D(14,4,9,7) 118.6767 calculate D2E/DX2 analytically ! ! D45 D(14,4,9,8) 177.5828 calculate D2E/DX2 analytically ! ! D46 D(14,4,9,11) 146.078 calculate D2E/DX2 analytically ! ! D47 D(15,4,9,7) 144.9723 calculate D2E/DX2 analytically ! ! D48 D(15,4,9,8) -156.1216 calculate D2E/DX2 analytically ! ! D49 D(15,4,9,11) 172.3736 calculate D2E/DX2 analytically ! ! D50 D(5,4,12,2) 138.6596 calculate D2E/DX2 analytically ! ! D51 D(5,4,12,7) -138.6376 calculate D2E/DX2 analytically ! ! D52 D(5,4,12,13) 179.9842 calculate D2E/DX2 analytically ! ! D53 D(10,4,12,2) -179.946 calculate D2E/DX2 analytically ! ! D54 D(10,4,12,7) -97.2433 calculate D2E/DX2 analytically ! ! D55 D(10,4,12,13) -138.6214 calculate D2E/DX2 analytically ! ! D56 D(15,4,12,2) 97.3138 calculate D2E/DX2 analytically ! ! D57 D(15,4,12,7) -179.9834 calculate D2E/DX2 analytically ! ! D58 D(15,4,12,13) 138.6384 calculate D2E/DX2 analytically ! ! D59 D(5,4,14,2) 141.1257 calculate D2E/DX2 analytically ! ! D60 D(5,4,14,3) 82.2098 calculate D2E/DX2 analytically ! ! D61 D(5,4,14,16) 113.646 calculate D2E/DX2 analytically ! ! D62 D(6,4,14,2) -96.0365 calculate D2E/DX2 analytically ! ! D63 D(6,4,14,3) -154.9524 calculate D2E/DX2 analytically ! ! D64 D(6,4,14,16) -123.5162 calculate D2E/DX2 analytically ! ! D65 D(9,4,14,2) -118.6229 calculate D2E/DX2 analytically ! ! D66 D(9,4,14,3) -177.5388 calculate D2E/DX2 analytically ! ! D67 D(9,4,14,16) -146.1026 calculate D2E/DX2 analytically ! ! D68 D(10,4,14,2) -144.9124 calculate D2E/DX2 analytically ! ! D69 D(10,4,14,3) 156.1718 calculate D2E/DX2 analytically ! ! D70 D(10,4,14,16) -172.392 calculate D2E/DX2 analytically ! ! D71 D(14,4,15,1) -51.7057 calculate D2E/DX2 analytically ! ! D72 D(9,6,10,4) -116.2542 calculate D2E/DX2 analytically ! ! D73 D(8,6,12,1) 146.1056 calculate D2E/DX2 analytically ! ! D74 D(8,6,12,2) 172.4047 calculate D2E/DX2 analytically ! ! D75 D(8,6,12,13) -113.6515 calculate D2E/DX2 analytically ! ! D76 D(8,6,12,14) 123.4977 calculate D2E/DX2 analytically ! ! D77 D(10,6,12,1) 118.6839 calculate D2E/DX2 analytically ! ! D78 D(10,6,12,2) 144.983 calculate D2E/DX2 analytically ! ! D79 D(10,6,12,13) -141.0732 calculate D2E/DX2 analytically ! ! D80 D(10,6,12,14) 96.076 calculate D2E/DX2 analytically ! ! D81 D(11,6,12,1) 177.6034 calculate D2E/DX2 analytically ! ! D82 D(11,6,12,2) -156.0975 calculate D2E/DX2 analytically ! ! D83 D(11,6,12,13) -82.1537 calculate D2E/DX2 analytically ! ! D84 D(11,6,12,14) 154.9955 calculate D2E/DX2 analytically ! ! D85 D(6,7,9,12) 116.2502 calculate D2E/DX2 analytically ! ! D86 D(8,9,12,1) -23.5512 calculate D2E/DX2 analytically ! ! D87 D(8,9,12,2) -3.1623 calculate D2E/DX2 analytically ! ! D88 D(8,9,12,13) 92.4264 calculate D2E/DX2 analytically ! ! D89 D(8,9,12,14) -67.2851 calculate D2E/DX2 analytically ! ! D90 D(10,9,12,1) 79.5322 calculate D2E/DX2 analytically ! ! D91 D(10,9,12,2) 99.9211 calculate D2E/DX2 analytically ! ! D92 D(10,9,12,13) -164.4901 calculate D2E/DX2 analytically ! ! D93 D(10,9,12,14) 35.7984 calculate D2E/DX2 analytically ! ! D94 D(11,9,12,1) -134.0525 calculate D2E/DX2 analytically ! ! D95 D(11,9,12,2) -113.6635 calculate D2E/DX2 analytically ! ! D96 D(11,9,12,13) -18.0748 calculate D2E/DX2 analytically ! ! D97 D(11,9,12,14) -177.7863 calculate D2E/DX2 analytically ! ! D98 D(6,12,14,3) 23.6172 calculate D2E/DX2 analytically ! ! D99 D(6,12,14,15) -79.5135 calculate D2E/DX2 analytically ! ! D100 D(6,12,14,16) 134.0583 calculate D2E/DX2 analytically ! ! D101 D(7,12,14,3) 3.2432 calculate D2E/DX2 analytically ! ! D102 D(7,12,14,15) -99.8875 calculate D2E/DX2 analytically ! ! D103 D(7,12,14,16) 113.6844 calculate D2E/DX2 analytically ! ! D104 D(9,12,14,3) 67.3346 calculate D2E/DX2 analytically ! ! D105 D(9,12,14,15) -35.796 calculate D2E/DX2 analytically ! ! D106 D(9,12,14,16) 177.7758 calculate D2E/DX2 analytically ! ! D107 D(13,12,14,3) -92.3752 calculate D2E/DX2 analytically ! ! D108 D(13,12,14,15) 164.4941 calculate D2E/DX2 analytically ! ! D109 D(13,12,14,16) 18.066 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 -0.550432 1.347180 -0.089612 2 1 0 0.263348 1.605479 0.562284 3 1 0 -0.255789 1.194610 -1.113118 4 6 0 -1.813284 1.859865 0.178993 5 1 0 -2.556809 1.812544 -0.597131 6 6 0 -2.242514 2.026208 1.489874 7 1 0 -1.529157 2.324781 2.235532 8 1 0 -3.238261 2.391768 1.670472 9 6 0 -2.431283 0.112545 2.110478 10 1 0 -3.245754 -0.144945 1.459114 11 1 0 -2.724996 0.264585 3.134393 12 6 0 -1.168633 -0.400697 1.841178 13 1 0 -0.425072 -0.354241 2.617330 14 6 0 -0.739649 -0.566685 0.530422 15 1 0 -1.453417 -0.864657 -0.214973 16 1 0 0.256081 -0.932204 0.349602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074209 0.000000 3 H 1.075944 1.801469 0.000000 4 C 1.389169 2.126975 2.130236 0.000000 5 H 2.121247 3.056208 2.437781 1.075843 0.000000 6 C 2.412260 2.704955 3.378491 1.389359 2.121326 7 H 2.705532 2.555431 3.756623 2.127493 3.056540 8 H 3.378385 3.756008 4.251670 2.130256 2.437602 9 C 3.146795 3.447723 4.036732 2.676879 3.199515 10 H 3.448152 4.022697 4.165414 2.776678 2.921395 11 H 4.036700 4.164606 5.000328 3.480018 4.043357 12 C 2.676789 2.776848 3.479390 2.878989 3.573629 13 H 3.199701 2.921925 4.042752 3.574197 4.424028 14 C 2.020674 2.392764 2.457133 2.676628 3.199090 15 H 2.392346 3.106925 2.545890 2.776281 2.920774 16 H 2.457430 2.546590 2.631520 3.479515 4.042560 6 7 8 9 10 6 C 0.000000 7 H 1.074259 0.000000 8 H 1.075993 1.801338 0.000000 9 C 2.020616 2.392375 2.457575 0.000000 10 H 2.391932 3.106297 2.545513 1.074215 0.000000 11 H 2.457752 2.546054 2.632757 1.076005 1.801517 12 C 2.677033 2.777359 3.479994 1.389325 2.127396 13 H 3.200124 2.922659 4.043654 2.121243 3.056389 14 C 3.146783 3.448376 4.036733 2.412375 2.705715 15 H 3.447648 4.022838 4.164717 2.705340 2.555978 16 H 4.036756 4.165544 5.000391 3.378477 3.756813 11 12 13 14 15 11 H 0.000000 12 C 2.130087 0.000000 13 H 2.437201 1.075849 0.000000 14 C 3.378354 1.389122 2.121150 0.000000 15 H 3.756375 2.126998 3.056134 1.074182 0.000000 16 H 4.251374 2.130049 2.437335 1.076001 1.801581 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 -0.977016 -1.206202 -0.257004 2 1 0 -0.823001 -1.277287 -1.317736 3 1 0 -1.300379 -2.126111 0.197816 4 6 0 -1.412382 -0.000329 0.277893 5 1 0 -1.803813 -0.000503 1.280001 6 6 0 -0.977367 1.206058 -0.256625 7 1 0 -0.823339 1.278145 -1.317337 8 1 0 -1.301458 2.125559 0.198614 9 6 0 0.977001 1.206351 0.256538 10 1 0 0.822465 1.278496 1.317128 11 1 0 1.301105 2.125726 -0.198975 12 6 0 1.412510 0.000008 -0.277591 13 1 0 1.804715 -0.000068 -1.279403 14 6 0 0.977219 -1.206024 0.256891 15 1 0 0.822752 -1.277481 1.317503 16 1 0 1.301169 -2.125648 -0.198222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907986 4.0333827 2.4715848 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 231.7580306980 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\smw110\Desktop\Module_3\2b_hexadiene_chair_optfreq.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) = -231.619322328 A.U. after 1 cycles Convg = 0.2638D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.15D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.44D-10 5.53D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.34D-11 1.40D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.50D-12 3.72D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.37D-14 6.51D-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= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 6.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.87D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03227 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76458 -0.74766 -0.65471 -0.63084 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50751 -0.50300 Alpha occ. eigenvalues -- -0.47903 -0.33707 -0.28108 Alpha virt. eigenvalues -- 0.14417 0.20672 0.28004 0.28801 0.30974 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34108 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38826 0.41866 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57358 0.88002 0.88841 0.89365 Alpha virt. eigenvalues -- 0.93599 0.97945 0.98266 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12134 1.14693 1.20023 Alpha virt. eigenvalues -- 1.26121 1.28954 1.29578 1.31547 1.33179 Alpha virt. eigenvalues -- 1.34295 1.38374 1.40630 1.41953 1.43383 Alpha virt. eigenvalues -- 1.45974 1.48868 1.61263 1.62741 1.67681 Alpha virt. eigenvalues -- 1.77715 1.95830 2.00061 2.28229 2.30809 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373109 0.397100 0.387654 0.438490 -0.042369 -0.112878 2 H 0.397100 0.474379 -0.024070 -0.049780 0.002276 0.000548 3 H 0.387654 -0.024070 0.471683 -0.044462 -0.002375 0.003384 4 C 0.438490 -0.049780 -0.044462 5.303786 0.407678 0.438456 5 H -0.042369 0.002276 -0.002375 0.407678 0.468713 -0.042364 6 C -0.112878 0.000548 0.003384 0.438456 -0.042364 5.372941 7 H 0.000553 0.001857 -0.000042 -0.049705 0.002273 0.397063 8 H 0.003386 -0.000042 -0.000062 -0.044476 -0.002377 0.387644 9 C -0.018439 0.000460 0.000187 -0.055797 0.000217 0.093429 10 H 0.000461 -0.000005 -0.000011 -0.006392 0.000398 -0.021025 11 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010525 12 C -0.055787 -0.006382 0.001082 -0.052650 0.000011 -0.055757 13 H 0.000216 0.000397 -0.000016 0.000010 0.000004 0.000217 14 C 0.093206 -0.020961 -0.010548 -0.055822 0.000216 -0.018439 15 H -0.020996 0.000958 -0.000563 -0.006398 0.000399 0.000460 16 H -0.010529 -0.000560 -0.000293 0.001083 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000553 0.003386 -0.018439 0.000461 0.000187 -0.055787 2 H 0.001857 -0.000042 0.000460 -0.000005 -0.000011 -0.006382 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001082 4 C -0.049705 -0.044476 -0.055797 -0.006392 0.001082 -0.052650 5 H 0.002273 -0.002377 0.000217 0.000398 -0.000016 0.000011 6 C 0.397063 0.387644 0.093429 -0.021025 -0.010525 -0.055757 7 H 0.474406 -0.024096 -0.020990 0.000959 -0.000562 -0.006375 8 H -0.024096 0.471790 -0.010539 -0.000564 -0.000290 0.001081 9 C -0.020990 -0.010539 5.372984 0.397083 0.387654 0.438410 10 H 0.000959 -0.000564 0.397083 0.474398 -0.024073 -0.049722 11 H -0.000562 -0.000290 0.387654 -0.024073 0.471779 -0.044502 12 C -0.006375 0.001081 0.438410 -0.049722 -0.044502 5.303746 13 H 0.000397 -0.000016 -0.042374 0.002274 -0.002380 0.407693 14 C 0.000461 0.000187 -0.112822 0.000560 0.003386 0.438460 15 H -0.000005 -0.000011 0.000554 0.001855 -0.000042 -0.049776 16 H -0.000011 0.000000 0.003385 -0.000042 -0.000062 -0.044492 13 14 15 16 1 C 0.000216 0.093206 -0.020996 -0.010529 2 H 0.000397 -0.020961 0.000958 -0.000560 3 H -0.000016 -0.010548 -0.000563 -0.000293 4 C 0.000010 -0.055822 -0.006398 0.001083 5 H 0.000004 0.000216 0.000399 -0.000016 6 C 0.000217 -0.018439 0.000460 0.000187 7 H 0.000397 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042374 -0.112822 0.000554 0.003385 10 H 0.002274 0.000560 0.001855 -0.000042 11 H -0.002380 0.003386 -0.000042 -0.000062 12 C 0.407693 0.438460 -0.049776 -0.044492 13 H 0.468728 -0.042381 0.002276 -0.002379 14 C -0.042381 5.373132 0.397114 0.387660 15 H 0.002276 0.397114 0.474382 -0.024062 16 H -0.002379 0.387660 -0.024062 0.471714 Mulliken atomic charges: 1 1 C -0.433362 2 H 0.223835 3 H 0.218452 4 C -0.225103 5 H 0.207335 6 C -0.433341 7 H 0.223817 8 H 0.218386 9 C -0.433400 10 H 0.223846 11 H 0.218374 12 C -0.225040 13 H 0.207336 14 C -0.433409 15 H 0.223854 16 H 0.218420 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008925 4 C -0.017769 6 C 0.008861 9 C 0.008821 12 C -0.017703 14 C 0.008865 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084175 2 H -0.009713 3 H 0.018100 4 C -0.212454 5 H 0.027462 6 C 0.084235 7 H -0.009738 8 H 0.017968 9 C 0.084152 10 H -0.009728 11 H 0.017977 12 C -0.212360 13 H 0.027418 14 C 0.084154 15 H -0.009720 16 H 0.018072 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092562 2 H 0.000000 3 H 0.000000 4 C -0.184992 5 H 0.000000 6 C 0.092465 7 H 0.000000 8 H 0.000000 9 C 0.092400 10 H 0.000000 11 H 0.000000 12 C -0.184942 13 H 0.000000 14 C 0.092506 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= -0.0002 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3726 YY= -35.6422 ZZ= -36.8766 XY= -0.0011 XZ= -2.0250 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4088 YY= 3.3216 ZZ= 2.0872 XY= -0.0011 XZ= -2.0250 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0075 YYY= -0.0077 ZZZ= 0.0008 XYY= -0.0015 XXY= 0.0013 XXZ= -0.0063 XZZ= -0.0028 YZZ= 0.0011 YYZ= -0.0017 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6643 YYYY= -308.2031 ZZZZ= -86.4990 XXXY= -0.0079 XXXZ= -13.2362 YYYX= -0.0021 YYYZ= -0.0036 ZZZX= -2.6546 ZZZY= -0.0011 XXYY= -111.4723 XXZZ= -73.4677 YYZZ= -68.8269 XXYZ= -0.0009 YYXZ= -4.0247 ZZXY= -0.0004 N-N= 2.317580306980D+02 E-N=-1.001857158147D+03 KE= 2.312269473681D+02 Exact polarizability: 64.160 -0.002 70.942 -5.800 -0.001 49.763 Approx polarizability: 63.861 -0.001 69.195 -7.398 -0.001 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0038 -4.6296 -2.4463 -0.6013 0.0003 0.0004 Low frequencies --- 0.0004 209.5033 395.8751 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.0038 209.5032 395.8751 Red. masses -- 9.8853 2.2190 6.7637 Frc consts -- 3.8972 0.0574 0.6245 IR Inten -- 5.8502 1.5749 0.0000 Raman Activ -- 0.0001 0.0000 16.9389 Depolar (P) -- 0.2867 0.5100 0.3832 Depolar (U) -- 0.4457 0.6755 0.5541 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 5 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.03 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 9 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 10 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 11 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 14 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 15 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 16 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.1400 421.9777 497.0589 Red. masses -- 4.3749 1.9981 1.8038 Frc consts -- 0.4528 0.2096 0.2626 IR Inten -- 0.0018 6.3504 0.0000 Raman Activ -- 17.2214 0.0041 3.8798 Depolar (P) -- 0.7500 0.7499 0.5427 Depolar (U) -- 0.8571 0.8570 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.04 0.05 -0.06 0.00 0.09 -0.06 2 1 0.26 0.22 0.05 -0.18 0.24 -0.09 0.02 0.36 -0.08 3 1 0.16 0.14 -0.04 0.02 -0.02 -0.16 0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 -0.01 0.11 -0.01 0.37 0.00 0.25 0.10 0.00 0.15 6 6 -0.19 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 9 6 -0.19 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 -0.01 -0.11 -0.01 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 0.20 -0.17 0.04 -0.04 -0.06 -0.06 0.00 0.09 0.06 15 1 0.26 -0.22 0.05 -0.18 -0.24 -0.09 -0.02 0.36 0.08 16 1 0.16 -0.14 -0.04 0.02 0.02 -0.16 -0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.0357 574.7698 876.1165 Red. masses -- 1.5774 2.6370 1.6021 Frc consts -- 0.2591 0.5133 0.7245 IR Inten -- 1.2917 0.0000 171.0956 Raman Activ -- 0.0001 36.1868 0.0293 Depolar (P) -- 0.7378 0.7495 0.7249 Depolar (U) -- 0.8491 0.8568 0.8405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 2 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.13 -0.03 -0.03 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.34 -0.03 0.10 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.14 0.00 -0.01 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.30 0.00 0.17 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.13 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.34 0.03 0.10 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.03 -0.01 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.15 -0.04 -0.03 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.38 -0.03 0.12 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.35 0.00 0.19 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.03 -0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.15 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.38 0.03 0.12 10 11 12 A A A Frequencies -- 876.5888 905.0893 909.5560 Red. masses -- 1.3917 1.1814 1.1446 Frc consts -- 0.6301 0.5702 0.5579 IR Inten -- 0.5088 30.2468 0.0019 Raman Activ -- 9.7244 0.0001 0.7415 Depolar (P) -- 0.7224 0.7472 0.7500 Depolar (U) -- 0.8388 0.8553 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 2 1 0.14 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 3 1 -0.33 -0.02 -0.16 -0.42 0.02 -0.17 0.20 0.11 0.25 4 6 0.12 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 1 -0.43 0.00 -0.17 0.00 0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 0.04 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 0.14 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 8 1 -0.32 0.02 -0.16 0.42 0.02 0.17 -0.20 0.11 -0.25 9 6 0.00 0.03 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 10 1 -0.13 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 11 1 0.29 0.02 0.15 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 12 6 -0.10 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 1 0.40 0.00 0.15 0.00 0.11 0.00 0.00 0.06 0.00 14 6 0.00 -0.03 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 15 1 -0.13 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 16 1 0.29 -0.02 0.15 0.42 0.02 0.16 0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.1068 1087.1694 1097.0910 Red. masses -- 1.2973 1.9462 1.2730 Frc consts -- 0.7938 1.3553 0.9028 IR Inten -- 3.4783 0.0010 38.4523 Raman Activ -- 0.0000 36.3477 0.0010 Depolar (P) -- 0.1160 0.1282 0.1627 Depolar (U) -- 0.2080 0.2273 0.2799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 2 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.24 -0.08 -0.05 3 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.11 0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 7 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 8 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 9 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 10 1 0.24 0.29 0.10 0.03 -0.09 0.01 -0.25 -0.08 -0.05 11 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.18 -0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 15 1 -0.24 0.29 -0.10 0.03 0.09 0.01 -0.24 0.08 -0.05 16 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.21 16 17 18 A A A Frequencies -- 1107.3540 1135.3696 1137.1878 Red. masses -- 1.0525 1.7030 1.0261 Frc consts -- 0.7604 1.2934 0.7819 IR Inten -- 0.0004 4.2888 2.7762 Raman Activ -- 3.5571 0.0001 0.0000 Depolar (P) -- 0.7500 0.7464 0.4689 Depolar (U) -- 0.8571 0.8548 0.6385 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 2 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 3 1 -0.26 0.16 0.10 -0.32 0.27 0.10 -0.23 0.12 0.05 4 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 6 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 7 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 8 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 9 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 1 -0.22 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 11 1 0.25 -0.16 -0.10 -0.32 0.27 0.10 -0.24 0.12 0.05 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.8582 1221.8967 1247.2208 Red. masses -- 1.2575 1.1709 1.2331 Frc consts -- 1.0053 1.0300 1.1301 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9768 12.5695 7.7145 Depolar (P) -- 0.6641 0.0860 0.7500 Depolar (U) -- 0.7982 0.1584 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 2 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 3 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 7 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 8 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.07 -0.09 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 10 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 15 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.0194 1367.8466 1391.5770 Red. masses -- 1.3424 1.4596 1.8726 Frc consts -- 1.2697 1.6090 2.1366 IR Inten -- 6.1882 2.9415 0.0002 Raman Activ -- 0.0001 0.0011 23.8859 Depolar (P) -- 0.7407 0.3684 0.2105 Depolar (U) -- 0.8510 0.5384 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 3 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 0.19 0.39 -0.03 8 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 9 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 1 -0.40 0.08 -0.07 0.20 -0.19 -0.02 -0.19 0.39 0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8820 1414.4431 1575.2276 Red. masses -- 1.3670 1.9589 1.4006 Frc consts -- 1.6055 2.3091 2.0476 IR Inten -- 0.0046 1.1685 4.9178 Raman Activ -- 26.0151 0.1050 0.0001 Depolar (P) -- 0.7500 0.7499 0.5011 Depolar (U) -- 0.8571 0.8571 0.6676 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 2 1 0.07 -0.18 -0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 3 1 -0.03 -0.04 -0.06 -0.21 0.09 0.00 0.12 -0.19 -0.21 4 6 0.00 0.07 -0.01 -0.07 0.01 0.15 0.00 0.12 0.00 5 1 0.00 0.61 -0.01 -0.03 0.05 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 0.05 0.04 0.02 -0.07 0.02 -0.01 -0.02 7 1 -0.08 -0.22 0.05 0.11 0.36 -0.04 0.00 -0.14 -0.03 8 1 0.06 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 9 6 -0.03 0.05 0.05 0.04 -0.02 -0.07 -0.02 -0.01 0.02 10 1 -0.08 0.22 0.05 0.11 -0.36 -0.04 0.00 -0.14 0.03 11 1 0.06 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 6 0.00 -0.07 -0.01 -0.07 -0.01 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 -0.01 -0.03 -0.05 0.17 0.00 -0.50 0.00 14 6 0.03 0.04 -0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 15 1 0.07 0.18 -0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 16 1 -0.03 0.04 -0.06 -0.21 -0.09 0.00 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9574 1677.7185 1679.4477 Red. masses -- 1.2440 1.4324 1.2232 Frc consts -- 1.8903 2.3756 2.0327 IR Inten -- 0.0001 0.1988 11.5319 Raman Activ -- 18.3328 0.0011 0.0062 Depolar (P) -- 0.7500 0.7335 0.7452 Depolar (U) -- 0.8571 0.8463 0.8540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.05 -0.03 2 1 0.08 0.26 -0.01 -0.11 -0.34 0.03 0.07 0.32 -0.04 3 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.31 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 6 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 7 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 8 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 9 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 10 1 -0.08 -0.26 0.02 -0.11 -0.35 0.03 0.07 0.33 -0.05 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.30 -0.07 0.15 0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.02 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.02 0.10 -0.33 -0.03 0.08 -0.34 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.28 -0.07 -0.15 0.33 31 32 33 A A A Frequencies -- 1680.6880 1732.0433 3299.2739 Red. masses -- 1.2186 2.5179 1.0604 Frc consts -- 2.0281 4.4504 6.8007 IR Inten -- 0.0037 0.0000 18.0126 Raman Activ -- 18.7359 3.3402 2.4828 Depolar (P) -- 0.7470 0.7500 0.7445 Depolar (U) -- 0.8552 0.8571 0.8535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.04 0.02 -0.12 -0.03 0.00 -0.02 0.00 2 1 -0.08 -0.33 0.05 0.04 0.32 -0.06 -0.03 0.01 0.17 3 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.08 0.23 -0.12 4 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.25 6 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 -0.01 0.04 -0.01 7 1 -0.07 0.33 0.05 -0.04 0.32 0.06 -0.05 -0.01 0.32 8 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.13 -0.38 -0.20 9 6 0.01 -0.05 -0.03 -0.02 0.11 0.03 -0.01 -0.04 -0.01 10 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.06 0.01 0.32 11 1 -0.06 0.15 0.32 0.03 -0.02 -0.22 0.13 0.39 -0.20 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 0.26 14 6 0.01 0.06 -0.03 0.02 0.12 -0.03 0.00 0.02 -0.01 15 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.03 -0.01 0.18 16 1 -0.06 -0.15 0.32 -0.03 -0.02 0.22 0.08 -0.25 -0.13 34 35 36 A A A Frequencies -- 3299.8493 3304.0816 3306.1922 Red. masses -- 1.0590 1.0635 1.0571 Frc consts -- 6.7939 6.8402 6.8081 IR Inten -- 0.9403 0.1371 42.0348 Raman Activ -- 46.3904 147.9902 0.3912 Depolar (P) -- 0.7490 0.2711 0.3869 Depolar (U) -- 0.8565 0.4266 0.5580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 1 0.06 -0.02 -0.36 -0.04 0.01 0.22 -0.06 0.02 0.35 3 1 -0.13 -0.38 0.20 0.10 0.29 -0.15 0.12 0.33 -0.17 4 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.02 0.00 -0.05 -0.14 0.00 0.36 -0.01 0.00 0.03 6 6 0.00 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.04 -0.01 0.26 -0.04 -0.01 0.25 0.05 0.01 -0.32 8 1 0.08 -0.24 -0.13 0.11 -0.31 -0.16 -0.10 0.29 0.15 9 6 0.00 -0.02 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 -0.04 0.01 0.25 0.04 -0.01 -0.25 -0.05 0.01 0.32 11 1 0.08 0.24 -0.13 -0.11 -0.31 0.16 0.10 0.30 -0.15 12 6 0.00 0.00 0.01 -0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.03 0.00 -0.07 0.14 0.00 -0.36 0.01 0.00 -0.02 14 6 0.00 -0.04 0.02 0.00 -0.02 0.01 0.00 -0.03 0.02 15 1 0.06 0.02 -0.37 0.04 0.01 -0.20 0.06 0.02 -0.34 16 1 -0.13 0.39 0.21 -0.09 0.27 0.14 -0.11 0.32 0.17 37 38 39 A A A Frequencies -- 3316.9627 3319.5626 3372.6627 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0507 7.0348 7.4700 IR Inten -- 26.6192 0.0022 6.1941 Raman Activ -- 0.0049 320.7808 0.1616 Depolar (P) -- 0.2234 0.1405 0.6200 Depolar (U) -- 0.3652 0.2464 0.7654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 2 1 0.04 -0.01 -0.22 0.04 -0.01 -0.27 0.06 -0.03 -0.35 3 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.28 -0.13 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.01 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 7 1 0.04 0.01 -0.21 0.04 0.01 -0.26 -0.06 -0.03 0.38 8 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.30 0.15 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 0.06 -0.03 -0.37 11 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.30 -0.14 12 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 -0.06 -0.03 0.35 16 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 -0.10 0.28 0.13 40 41 42 A A A Frequencies -- 3378.2835 3378.6695 3383.1808 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4943 7.4899 7.5002 IR Inten -- 0.0146 0.0703 43.2151 Raman Activ -- 123.0508 94.4169 0.1574 Depolar (P) -- 0.6483 0.7432 0.7464 Depolar (U) -- 0.7866 0.8527 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.01 0.02 -0.05 0.01 0.02 -0.04 2 1 0.05 -0.02 -0.28 -0.06 0.03 0.42 -0.06 0.03 0.38 3 1 0.08 0.23 -0.11 -0.11 -0.32 0.15 -0.09 -0.28 0.14 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 -0.01 0.00 0.03 -0.06 0.00 0.16 6 6 -0.01 0.03 0.05 -0.01 0.02 0.03 0.01 -0.02 -0.04 7 1 0.07 0.03 -0.41 0.04 0.02 -0.30 -0.05 -0.03 0.34 8 1 0.11 -0.33 -0.16 0.08 -0.22 -0.11 -0.08 0.25 0.12 9 6 0.01 0.02 -0.03 -0.02 -0.03 0.05 0.01 0.02 -0.04 10 1 -0.04 0.02 0.24 0.07 -0.03 -0.45 -0.05 0.03 0.35 11 1 -0.07 -0.20 0.10 0.12 0.34 -0.16 -0.09 -0.26 0.13 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.15 0.02 0.00 -0.04 -0.06 0.00 0.16 14 6 0.02 -0.03 -0.05 0.01 -0.01 -0.03 0.01 -0.02 -0.04 15 1 -0.07 -0.03 0.43 -0.04 -0.02 0.28 -0.06 -0.03 0.38 16 1 -0.11 0.34 0.16 -0.07 0.20 0.10 -0.09 0.28 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12141 447.45102 730.19596 X 0.99990 -0.00010 -0.01381 Y 0.00010 1.00000 0.00000 Z 0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19357 0.11862 Rotational constants (GHZ): 4.59080 4.03338 2.47158 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.3 (Joules/Mol) 95.77207 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.43 569.58 603.05 607.13 715.16 (Kelvin) 759.72 826.96 1260.53 1261.21 1302.22 1308.65 1466.27 1564.19 1578.47 1593.23 1633.54 1636.16 1675.97 1758.03 1794.47 1822.96 1968.02 2002.17 2031.38 2035.07 2266.40 2310.61 2413.86 2416.35 2418.13 2492.02 4746.91 4747.74 4753.83 4756.87 4772.36 4776.10 4852.50 4860.59 4861.15 4867.64 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= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.850 73.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.889 7.781 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814005D-57 -57.089373 -131.453139 Total V=0 0.129406D+14 13.111955 30.191391 Vib (Bot) 0.217084D-69 -69.663373 -160.405843 Vib (Bot) 1 0.948223D+00 -0.023089 -0.053165 Vib (Bot) 2 0.451589D+00 -0.345257 -0.794983 Vib (Bot) 3 0.419203D+00 -0.377576 -0.869400 Vib (Bot) 4 0.415481D+00 -0.381449 -0.878319 Vib (Bot) 5 0.331513D+00 -0.479499 -1.104087 Vib (Bot) 6 0.303429D+00 -0.517943 -1.192607 Vib (Bot) 7 0.266506D+00 -0.574293 -1.322359 Vib (V=0) 0.345108D+01 0.537955 1.238687 Vib (V=0) 1 0.157197D+01 0.196445 0.452332 Vib (V=0) 2 0.117375D+01 0.069574 0.160200 Vib (V=0) 3 0.115248D+01 0.061634 0.141917 Vib (V=0) 4 0.115010D+01 0.060734 0.139845 Vib (V=0) 5 0.109992D+01 0.041360 0.095235 Vib (V=0) 6 0.108487D+01 0.035376 0.081457 Vib (V=0) 7 0.106659D+01 0.027998 0.064468 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128293D+06 5.108202 11.762070 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000234 0.000013740 0.000013372 2 1 0.000037534 -0.000034165 0.000007590 3 1 -0.000008701 -0.000000656 -0.000031842 4 6 -0.000041231 0.000050619 0.000066157 5 1 -0.000001267 0.000008248 -0.000004261 6 6 0.000016420 -0.000030105 0.000004899 7 1 0.000018985 0.000000442 -0.000034067 8 1 -0.000016019 -0.000033582 -0.000008979 9 6 0.000024702 0.000037315 -0.000024233 10 1 -0.000010614 -0.000038174 0.000003234 11 1 -0.000012634 0.000026557 -0.000017312 12 6 -0.000036111 0.000017805 0.000109286 13 1 0.000003565 0.000006883 -0.000000560 14 6 0.000037685 -0.000021932 -0.000014944 15 1 0.000000368 -0.000008741 -0.000055105 16 1 -0.000012448 0.000005746 -0.000013234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109286 RMS 0.000029427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052385 RMS 0.000008580 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 --- -0.02907 0.00162 0.00600 0.00601 0.00630 Eigenvalues --- 0.00774 0.00813 0.00881 0.01221 0.01371 Eigenvalues --- 0.01512 0.01622 0.01636 0.01644 0.01731 Eigenvalues --- 0.01981 0.02027 0.02180 0.02329 0.02519 Eigenvalues --- 0.02942 0.03316 0.03756 0.04686 0.06355 Eigenvalues --- 0.06541 0.06803 0.08434 0.20353 0.23358 Eigenvalues --- 0.24016 0.25624 0.26222 0.26929 0.27652 Eigenvalues --- 0.28066 0.29713 0.31524 0.32563 0.32817 Eigenvalues --- 0.38943 0.39029 Eigenvectors required to have negative eigenvalues: R20 R5 R22 R26 R7 1 -0.30990 0.30678 -0.20293 -0.20286 0.20028 R10 R9 R6 R24 R21 1 0.20019 0.12443 0.12432 -0.12293 -0.12282 Angle between quadratic step and forces= 66.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025375 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02996 0.00002 0.00000 0.00006 0.00006 2.03002 R2 2.03324 0.00002 0.00000 0.00009 0.00009 2.03333 R3 2.62515 0.00002 0.00000 0.00019 0.00019 2.62534 R4 5.05840 0.00001 0.00000 -0.00006 -0.00006 5.05834 R5 3.81852 -0.00001 0.00000 -0.00046 -0.00046 3.81806 R6 4.52088 0.00000 0.00000 -0.00018 -0.00018 4.52070 R7 4.64387 -0.00001 0.00000 -0.00056 -0.00056 4.64331 R8 5.24748 0.00001 0.00000 0.00005 0.00005 5.24753 R9 4.52167 -0.00001 0.00000 -0.00097 -0.00097 4.52070 R10 4.64331 0.00000 0.00000 0.00000 0.00000 4.64331 R11 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R12 2.62551 -0.00003 0.00000 -0.00017 -0.00017 2.62534 R13 5.05857 -0.00001 0.00000 -0.00023 -0.00023 5.05834 R14 5.24716 0.00001 0.00000 0.00037 0.00037 5.24753 R15 5.44050 0.00001 0.00000 0.00004 0.00004 5.44054 R16 5.05809 0.00001 0.00000 0.00025 0.00025 5.05834 R17 5.24641 0.00002 0.00000 0.00112 0.00112 5.24753 R18 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R19 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R20 3.81841 -0.00001 0.00000 -0.00035 -0.00035 3.81806 R21 4.52010 0.00001 0.00000 0.00060 0.00060 4.52070 R22 4.64448 -0.00001 0.00000 -0.00117 -0.00117 4.64331 R23 5.05886 -0.00001 0.00000 -0.00052 -0.00052 5.05834 R24 4.52093 0.00000 0.00000 -0.00023 -0.00023 4.52070 R25 5.24845 -0.00002 0.00000 -0.00092 -0.00092 5.24753 R26 4.64414 -0.00001 0.00000 -0.00083 -0.00083 4.64331 R27 2.02997 0.00000 0.00000 0.00005 0.00005 2.03002 R28 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R29 2.62544 -0.00001 0.00000 -0.00011 -0.00011 2.62534 R30 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R31 2.62506 0.00005 0.00000 0.00028 0.00028 2.62534 R32 2.02991 0.00003 0.00000 0.00011 0.00011 2.03002 R33 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 1.98660 -0.00001 0.00000 -0.00009 -0.00009 1.98651 A2 2.07441 0.00001 0.00000 0.00033 0.00033 2.07474 A3 2.14130 -0.00001 0.00000 -0.00038 -0.00038 2.14092 A4 1.43633 -0.00001 0.00000 -0.00065 -0.00065 1.43568 A5 2.07740 0.00000 0.00000 -0.00033 -0.00033 2.07707 A6 2.28737 0.00001 0.00000 0.00026 0.00026 2.28763 A7 1.49313 -0.00001 0.00000 -0.00016 -0.00016 1.49297 A8 1.51939 0.00000 0.00000 0.00042 0.00042 1.51981 A9 2.22196 0.00000 0.00000 0.00032 0.00032 2.22228 A10 0.85915 0.00002 0.00000 0.00015 0.00015 0.85930 A11 0.85159 0.00001 0.00000 0.00010 0.00010 0.85169 A12 0.76075 0.00000 0.00000 0.00002 0.00002 0.76077 A13 2.06297 0.00000 0.00000 -0.00014 -0.00014 2.06283 A14 2.10304 0.00000 0.00000 0.00010 0.00010 2.10314 A15 1.67950 0.00000 0.00000 -0.00006 -0.00006 1.67943 A16 1.86676 0.00000 0.00000 -0.00035 -0.00035 1.86640 A17 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A18 1.90950 0.00000 0.00000 0.00012 0.00012 1.90962 A19 1.51506 0.00000 0.00000 0.00014 0.00014 1.51520 A20 2.13734 0.00000 0.00000 0.00033 0.00033 2.13767 A21 1.90928 0.00000 0.00000 0.00034 0.00034 1.90962 A22 1.51481 0.00000 0.00000 0.00039 0.00039 1.51520 A23 1.67959 0.00001 0.00000 -0.00016 -0.00016 1.67943 A24 1.86652 0.00001 0.00000 -0.00011 -0.00011 1.86640 A25 0.93491 0.00001 0.00000 -0.00002 -0.00002 0.93489 A26 1.03763 0.00001 0.00000 -0.00002 -0.00002 1.03761 A27 0.77047 0.00000 0.00000 -0.00007 -0.00007 0.77041 A28 1.03775 0.00000 0.00000 -0.00014 -0.00014 1.03761 A29 0.95665 0.00001 0.00000 -0.00013 -0.00013 0.95651 A30 0.77037 0.00001 0.00000 0.00003 0.00003 0.77041 A31 2.07491 -0.00001 0.00000 -0.00017 -0.00017 2.07474 A32 2.07709 -0.00001 0.00000 -0.00002 -0.00002 2.07708 A33 2.22201 0.00001 0.00000 0.00027 0.00027 2.22228 A34 1.98624 0.00001 0.00000 0.00027 0.00027 1.98651 A35 2.14091 0.00001 0.00000 0.00001 0.00001 2.14092 A36 1.43551 0.00001 0.00000 0.00017 0.00017 1.43568 A37 1.49311 -0.00001 0.00000 -0.00014 -0.00014 1.49297 A38 1.52031 0.00000 0.00000 -0.00050 -0.00050 1.51981 A39 2.28790 -0.00001 0.00000 -0.00026 -0.00026 2.28763 A40 0.76073 0.00000 0.00000 0.00005 0.00005 0.76077 A41 0.85932 0.00000 0.00000 -0.00002 -0.00002 0.85930 A42 0.85151 0.00000 0.00000 0.00018 0.00018 0.85169 A43 0.85934 -0.00001 0.00000 -0.00004 -0.00004 0.85930 A44 0.85164 -0.00001 0.00000 0.00005 0.00005 0.85169 A45 2.28816 -0.00001 0.00000 -0.00053 -0.00053 2.28763 A46 0.76061 0.00000 0.00000 0.00016 0.00016 0.76077 A47 2.14035 0.00001 0.00000 0.00057 0.00057 2.14092 A48 1.49325 0.00000 0.00000 -0.00027 -0.00027 1.49297 A49 1.43516 0.00001 0.00000 0.00053 0.00053 1.43568 A50 1.52047 0.00000 0.00000 -0.00066 -0.00066 1.51981 A51 2.22223 0.00000 0.00000 0.00005 0.00005 2.22228 A52 1.98659 0.00000 0.00000 -0.00008 -0.00008 1.98651 A53 2.07486 0.00000 0.00000 -0.00011 -0.00011 2.07474 A54 2.07685 0.00000 0.00000 0.00023 0.00023 2.07708 A55 0.93480 0.00000 0.00000 0.00009 0.00009 0.93489 A56 1.03749 -0.00001 0.00000 0.00012 0.00012 1.03761 A57 1.67950 0.00000 0.00000 -0.00006 -0.00006 1.67943 A58 1.90981 0.00000 0.00000 -0.00019 -0.00019 1.90962 A59 0.77029 0.00001 0.00000 0.00012 0.00012 0.77041 A60 1.03731 0.00001 0.00000 0.00030 0.00030 1.03761 A61 0.95619 0.00000 0.00000 0.00032 0.00032 0.95651 A62 1.86612 0.00001 0.00000 0.00029 0.00029 1.86640 A63 1.51542 0.00000 0.00000 -0.00022 -0.00022 1.51520 A64 0.77043 -0.00001 0.00000 -0.00002 -0.00002 0.77041 A65 2.13811 0.00000 0.00000 -0.00044 -0.00044 2.13767 A66 1.91004 0.00000 0.00000 -0.00042 -0.00042 1.90962 A67 1.67939 -0.00001 0.00000 0.00004 0.00004 1.67943 A68 1.51567 0.00000 0.00000 -0.00047 -0.00047 1.51520 A69 1.86641 -0.00001 0.00000 0.00000 0.00000 1.86640 A70 2.06273 0.00000 0.00000 0.00010 0.00010 2.06283 A71 2.10331 -0.00001 0.00000 -0.00017 -0.00017 2.10314 A72 2.06287 0.00000 0.00000 -0.00005 -0.00005 2.06283 A73 0.76069 0.00001 0.00000 0.00008 0.00008 0.76077 A74 0.85912 0.00001 0.00000 0.00018 0.00018 0.85930 A75 2.14075 0.00000 0.00000 0.00017 0.00016 2.14092 A76 1.49343 -0.00001 0.00000 -0.00046 -0.00046 1.49297 A77 0.85175 0.00001 0.00000 -0.00006 -0.00006 0.85169 A78 2.22221 0.00000 0.00000 0.00007 0.00007 2.22228 A79 1.43592 -0.00001 0.00000 -0.00024 -0.00024 1.43568 A80 1.51964 0.00000 0.00000 0.00017 0.00017 1.51981 A81 2.28775 0.00000 0.00000 -0.00012 -0.00012 2.28763 A82 2.07455 0.00001 0.00000 0.00019 0.00019 2.07474 A83 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07707 A84 1.98675 -0.00001 0.00000 -0.00024 -0.00024 1.98651 D1 2.87140 0.00001 0.00000 -0.00037 -0.00037 2.87103 D2 -0.62453 0.00001 0.00000 -0.00050 -0.00050 -0.62503 D3 -1.38787 0.00001 0.00000 -0.00032 -0.00032 -1.38819 D4 -1.74342 0.00001 0.00000 -0.00045 -0.00045 -1.74388 D5 0.31576 0.00000 0.00000 -0.00019 -0.00019 0.31556 D6 3.10301 0.00000 0.00000 -0.00032 -0.00032 3.10268 D7 2.33967 0.00000 0.00000 -0.00014 -0.00014 2.33952 D8 1.98412 0.00000 0.00000 -0.00028 -0.00028 1.98384 D9 -1.61152 0.00000 0.00000 -0.00078 -0.00078 -1.61230 D10 1.17573 0.00000 0.00000 -0.00091 -0.00091 1.17482 D11 0.41238 0.00000 0.00000 -0.00073 -0.00073 0.41166 D12 0.05683 0.00000 0.00000 -0.00086 -0.00086 0.05597 D13 -2.55049 0.00001 0.00000 0.00059 0.00059 -2.54989 D14 -3.00935 0.00000 0.00000 0.00056 0.00056 -3.00879 D15 -2.15653 0.00001 0.00000 0.00098 0.00098 -2.15555 D16 1.98269 0.00001 0.00000 0.00097 0.00097 1.98366 D17 -2.07057 0.00000 0.00000 -0.00040 -0.00040 -2.07097 D18 -2.52944 0.00000 0.00000 -0.00043 -0.00043 -2.52987 D19 -1.67662 0.00000 0.00000 -0.00001 -0.00001 -1.67663 D20 2.46260 0.00000 0.00000 -0.00002 -0.00002 2.46258 D21 -3.09900 0.00001 0.00000 -0.00031 -0.00031 -3.09930 D22 2.72533 0.00001 0.00000 -0.00034 -0.00034 2.72499 D23 -2.70504 0.00001 0.00000 0.00008 0.00008 -2.70496 D24 1.43418 0.00001 0.00000 0.00007 0.00007 1.43425 D25 0.90220 0.00001 0.00000 0.00061 0.00061 0.90281 D26 0.62466 0.00001 0.00000 0.00037 0.00037 0.62503 D27 -3.10331 0.00001 0.00000 0.00063 0.00063 -3.10268 D28 -1.17489 0.00000 0.00000 0.00007 0.00007 -1.17482 D29 -2.87124 0.00001 0.00000 0.00021 0.00021 -2.87103 D30 -0.31603 0.00000 0.00000 0.00046 0.00046 -0.31556 D31 1.61239 0.00000 0.00000 -0.00009 -0.00009 1.61230 D32 1.38829 0.00001 0.00000 -0.00010 -0.00010 1.38819 D33 -2.33968 0.00000 0.00000 0.00016 0.00016 -2.33952 D34 -0.41126 0.00000 0.00000 -0.00040 -0.00040 -0.41166 D35 1.74407 0.00001 0.00000 -0.00019 -0.00019 1.74388 D36 -1.98391 0.00000 0.00000 0.00007 0.00007 -1.98384 D37 -0.05548 0.00000 0.00000 -0.00049 -0.00049 -0.05597 D38 1.67647 0.00000 0.00000 0.00016 0.00016 1.67663 D39 2.70457 0.00001 0.00000 0.00039 0.00039 2.70496 D40 2.15471 0.00001 0.00000 0.00084 0.00084 2.15555 D41 -2.46260 0.00000 0.00000 0.00002 0.00002 -2.46258 D42 -1.43449 0.00001 0.00000 0.00024 0.00024 -1.43425 D43 -1.98436 0.00001 0.00000 0.00070 0.00070 -1.98366 D44 2.07130 0.00000 0.00000 -0.00033 -0.00033 2.07097 D45 3.09941 0.00001 0.00000 -0.00010 -0.00010 3.09930 D46 2.54954 0.00001 0.00000 0.00035 0.00035 2.54989 D47 2.53024 0.00000 0.00000 -0.00038 -0.00038 2.52986 D48 -2.72484 0.00001 0.00000 -0.00015 -0.00015 -2.72499 D49 3.00849 0.00001 0.00000 0.00030 0.00030 3.00879 D50 2.42007 -0.00001 0.00000 -0.00042 -0.00042 2.41965 D51 -2.41968 0.00000 0.00000 0.00004 0.00004 -2.41965 D52 3.14132 0.00001 0.00000 0.00028 0.00028 -3.14159 D53 -3.14065 -0.00002 0.00000 -0.00094 -0.00094 3.14159 D54 -1.69721 -0.00001 0.00000 -0.00049 -0.00049 -1.69770 D55 -2.41940 0.00000 0.00000 -0.00025 -0.00025 -2.41965 D56 1.69845 -0.00002 0.00000 -0.00074 -0.00074 1.69770 D57 -3.14130 -0.00002 0.00000 -0.00029 -0.00029 3.14159 D58 2.41970 -0.00001 0.00000 -0.00005 -0.00005 2.41965 D59 2.46311 0.00000 0.00000 -0.00053 -0.00053 2.46258 D60 1.43483 0.00000 0.00000 -0.00058 -0.00058 1.43425 D61 1.98350 0.00000 0.00000 0.00016 0.00016 1.98366 D62 -1.67615 0.00000 0.00000 -0.00048 -0.00048 -1.67663 D63 -2.70443 0.00000 0.00000 -0.00054 -0.00054 -2.70496 D64 -2.15576 0.00000 0.00000 0.00021 0.00021 -2.15555 D65 -2.07036 0.00000 0.00000 -0.00061 -0.00061 -2.07097 D66 -3.09864 0.00000 0.00000 -0.00067 -0.00067 -3.09930 D67 -2.54997 0.00000 0.00000 0.00008 0.00008 -2.54989 D68 -2.52920 0.00000 0.00000 -0.00067 -0.00067 -2.52987 D69 2.72571 0.00000 0.00000 -0.00072 -0.00072 2.72499 D70 -3.00881 0.00000 0.00000 0.00002 0.00002 -3.00879 D71 -0.90243 -0.00001 0.00000 -0.00038 -0.00038 -0.90281 D72 -2.02902 -0.00001 0.00000 -0.00039 -0.00039 -2.02941 D73 2.55002 0.00000 0.00000 -0.00013 -0.00013 2.54989 D74 3.00903 0.00000 0.00000 -0.00024 -0.00024 3.00879 D75 -1.98359 0.00000 0.00000 -0.00007 -0.00007 -1.98366 D76 2.15544 0.00000 0.00000 0.00011 0.00011 2.15555 D77 2.07142 0.00000 0.00000 -0.00045 -0.00045 2.07097 D78 2.53043 0.00000 0.00000 -0.00057 -0.00057 2.52986 D79 -2.46219 0.00000 0.00000 -0.00039 -0.00039 -2.46258 D80 1.67684 0.00000 0.00000 -0.00021 -0.00021 1.67663 D81 3.09976 0.00000 0.00000 -0.00046 -0.00046 3.09930 D82 -2.72441 0.00000 0.00000 -0.00057 -0.00057 -2.72499 D83 -1.43385 0.00000 0.00000 -0.00040 -0.00040 -1.43425 D84 2.70518 0.00000 0.00000 -0.00022 -0.00022 2.70496 D85 2.02895 0.00001 0.00000 0.00046 0.00046 2.02941 D86 -0.41105 0.00000 0.00000 -0.00061 -0.00061 -0.41166 D87 -0.05519 0.00000 0.00000 -0.00078 -0.00078 -0.05597 D88 1.61315 0.00000 0.00000 -0.00084 -0.00084 1.61230 D89 -1.17435 0.00000 0.00000 -0.00047 -0.00047 -1.17482 D90 1.38810 0.00001 0.00000 0.00009 0.00009 1.38819 D91 1.74395 0.00001 0.00000 -0.00008 -0.00008 1.74388 D92 -2.87089 0.00001 0.00000 -0.00014 -0.00014 -2.87103 D93 0.62480 0.00001 0.00000 0.00023 0.00023 0.62503 D94 -2.33966 0.00000 0.00000 0.00013 0.00013 -2.33952 D95 -1.98380 0.00000 0.00000 -0.00004 -0.00004 -1.98384 D96 -0.31546 0.00000 0.00000 -0.00010 -0.00010 -0.31556 D97 -3.10296 0.00001 0.00000 0.00027 0.00027 -3.10268 D98 0.41220 0.00000 0.00000 -0.00054 -0.00054 0.41166 D99 -1.38777 0.00001 0.00000 -0.00042 -0.00042 -1.38819 D100 2.33976 0.00000 0.00000 -0.00024 -0.00024 2.33952 D101 0.05660 0.00000 0.00000 -0.00063 -0.00063 0.05597 D102 -1.74337 0.00001 0.00000 -0.00051 -0.00051 -1.74388 D103 1.98417 0.00000 0.00000 -0.00033 -0.00033 1.98384 D104 1.17521 0.00000 0.00000 -0.00040 -0.00040 1.17482 D105 -0.62476 0.00001 0.00000 -0.00027 -0.00027 -0.62503 D106 3.10277 0.00000 0.00000 -0.00009 -0.00009 3.10268 D107 -1.61225 0.00000 0.00000 -0.00005 -0.00005 -1.61230 D108 2.87096 0.00001 0.00000 0.00007 0.00007 2.87103 D109 0.31531 0.00000 0.00000 0.00025 0.00025 0.31556 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001222 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-1.500256D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0759 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R6 R(1,15) 2.3923 -DE/DX = 0.0 ! ! R7 R(1,16) 2.4574 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7768 -DE/DX = 0.0 ! ! R9 R(2,14) 2.3928 -DE/DX = 0.0 ! ! R10 R(3,14) 2.4571 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3894 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6769 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7767 -DE/DX = 0.0 ! ! R15 R(4,12) 2.879 -DE/DX = 0.0 ! ! R16 R(4,14) 2.6766 -DE/DX = 0.0 ! ! R17 R(4,15) 2.7763 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,8) 1.076 -DE/DX = 0.0 ! ! R20 R(6,9) 2.0206 -DE/DX = 0.0 ! ! R21 R(6,10) 2.3919 -DE/DX = 0.0 ! ! R22 R(6,11) 2.4578 -DE/DX = 0.0 ! ! R23 R(6,12) 2.677 -DE/DX = 0.0 ! ! R24 R(7,9) 2.3924 -DE/DX = 0.0 ! ! R25 R(7,12) 2.7774 -DE/DX = 0.0 ! ! R26 R(8,9) 2.4576 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3891 -DE/DX = 0.0001 ! ! R32 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R33 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8239 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8549 -DE/DX = 0.0 ! ! A3 A(2,1,15) 122.6872 -DE/DX = 0.0 ! ! A4 A(2,1,16) 82.2959 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.0263 -DE/DX = 0.0 ! ! A6 A(3,1,12) 131.0567 -DE/DX = 0.0 ! ! A7 A(3,1,15) 85.5502 -DE/DX = 0.0 ! ! A8 A(3,1,16) 87.0547 -DE/DX = 0.0 ! ! A9 A(4,1,16) 127.3089 -DE/DX = 0.0 ! ! A10 A(12,1,15) 49.2257 -DE/DX = 0.0 ! ! A11 A(12,1,16) 48.7924 -DE/DX = 0.0 ! ! A12 A(15,1,16) 43.5877 -DE/DX = 0.0 ! ! A13 A(1,4,5) 118.1996 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.4955 -DE/DX = 0.0 ! ! A15 A(1,4,9) 96.2281 -DE/DX = 0.0 ! ! A16 A(1,4,10) 106.9573 -DE/DX = 0.0 ! ! A17 A(5,4,6) 118.1912 -DE/DX = 0.0 ! ! A18 A(5,4,9) 109.4063 -DE/DX = 0.0 ! ! A19 A(5,4,10) 86.8065 -DE/DX = 0.0 ! ! A20 A(5,4,12) 122.4606 -DE/DX = 0.0 ! ! A21 A(5,4,14) 109.3936 -DE/DX = 0.0 ! ! A22 A(5,4,15) 86.7924 -DE/DX = 0.0 ! ! A23 A(6,4,14) 96.2336 -DE/DX = 0.0 ! ! A24 A(6,4,15) 106.9435 -DE/DX = 0.0 ! ! A25 A(9,4,14) 53.5664 -DE/DX = 0.0 ! ! A26 A(9,4,15) 59.4519 -DE/DX = 0.0 ! ! A27 A(10,4,12) 44.145 -DE/DX = 0.0 ! ! A28 A(10,4,14) 59.4588 -DE/DX = 0.0 ! ! A29 A(10,4,15) 54.8118 -DE/DX = 0.0 ! ! A30 A(12,4,15) 44.1391 -DE/DX = 0.0 ! ! A31 A(4,6,7) 118.8836 -DE/DX = 0.0 ! ! A32 A(4,6,8) 119.0085 -DE/DX = 0.0 ! ! A33 A(4,6,11) 127.3119 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8031 -DE/DX = 0.0 ! ! A35 A(7,6,10) 122.665 -DE/DX = 0.0 ! ! A36 A(7,6,11) 82.2489 -DE/DX = 0.0 ! ! A37 A(8,6,10) 85.5491 -DE/DX = 0.0 ! ! A38 A(8,6,11) 87.1075 -DE/DX = 0.0 ! ! A39 A(8,6,12) 131.0868 -DE/DX = 0.0 ! ! A40 A(10,6,11) 43.5863 -DE/DX = 0.0 ! ! A41 A(10,6,12) 49.2357 -DE/DX = 0.0 ! ! A42 A(11,6,12) 48.7878 -DE/DX = 0.0 ! ! A43 A(4,9,7) 49.2368 -DE/DX = 0.0 ! ! A44 A(4,9,8) 48.7953 -DE/DX = 0.0 ! ! A45 A(4,9,11) 131.1018 -DE/DX = 0.0 ! ! A46 A(7,9,8) 43.5798 -DE/DX = 0.0 ! ! A47 A(7,9,10) 122.6328 -DE/DX = 0.0 ! ! A48 A(7,9,11) 85.5568 -DE/DX = 0.0 ! ! A49 A(8,9,10) 82.2284 -DE/DX = 0.0 ! ! A50 A(8,9,11) 87.1165 -DE/DX = 0.0 ! ! A51 A(8,9,12) 127.3245 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8232 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8806 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.9946 -DE/DX = 0.0 ! ! A55 A(1,12,6) 53.5602 -DE/DX = 0.0 ! ! A56 A(1,12,7) 59.4439 -DE/DX = 0.0 ! ! A57 A(1,12,9) 96.228 -DE/DX = 0.0 ! ! A58 A(1,12,13) 109.4243 -DE/DX = 0.0 ! ! A59 A(2,12,4) 44.1345 -DE/DX = 0.0 ! ! A60 A(2,12,6) 59.4337 -DE/DX = 0.0 ! ! A61 A(2,12,7) 54.7857 -DE/DX = 0.0 ! ! A62 A(2,12,9) 106.9206 -DE/DX = 0.0 ! ! A63 A(2,12,13) 86.8272 -DE/DX = 0.0 ! ! A64 A(4,12,7) 44.1421 -DE/DX = 0.0 ! ! A65 A(4,12,13) 122.5048 -DE/DX = 0.0 ! ! A66 A(6,12,13) 109.4372 -DE/DX = 0.0 ! ! A67 A(6,12,14) 96.222 -DE/DX = 0.0 ! ! A68 A(7,12,13) 86.8417 -DE/DX = 0.0 ! ! A69 A(7,12,14) 106.9373 -DE/DX = 0.0 ! ! A70 A(9,12,13) 118.1858 -DE/DX = 0.0 ! ! A71 A(9,12,14) 120.5108 -DE/DX = 0.0 ! ! A72 A(13,12,14) 118.1939 -DE/DX = 0.0 ! ! A73 A(2,14,3) 43.5843 -DE/DX = 0.0 ! ! A74 A(2,14,4) 49.2241 -DE/DX = 0.0 ! ! A75 A(2,14,15) 122.6561 -DE/DX = 0.0 ! ! A76 A(2,14,16) 85.5673 -DE/DX = 0.0 ! ! A77 A(3,14,4) 48.8014 -DE/DX = 0.0 ! ! A78 A(3,14,12) 127.3232 -DE/DX = 0.0 ! ! A79 A(3,14,15) 82.2723 -DE/DX = 0.0 ! ! A80 A(3,14,16) 87.0689 -DE/DX = 0.0 ! ! A81 A(4,14,16) 131.0783 -DE/DX = 0.0 ! ! A82 A(12,14,15) 118.863 -DE/DX = 0.0 ! ! A83 A(12,14,16) 119.0084 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8324 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5194 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.7829 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -79.5192 -DE/DX = 0.0 ! ! D4 D(2,1,4,10) -99.8908 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 18.0915 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 177.7893 -DE/DX = 0.0 ! ! D7 D(3,1,4,9) 134.0529 -DE/DX = 0.0 ! ! D8 D(3,1,4,10) 113.6814 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) -92.3335 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) 67.3642 -DE/DX = 0.0 ! ! D11 D(16,1,4,9) 23.6279 -DE/DX = 0.0 ! ! D12 D(16,1,4,10) 3.2563 -DE/DX = 0.0 ! ! D13 D(3,1,12,6) -146.1322 -DE/DX = 0.0 ! ! D14 D(3,1,12,7) -172.4232 -DE/DX = 0.0 ! ! D15 D(3,1,12,9) -123.5603 -DE/DX = 0.0 ! ! D16 D(3,1,12,13) 113.5997 -DE/DX = 0.0 ! ! D17 D(15,1,12,6) -118.6352 -DE/DX = 0.0 ! ! D18 D(15,1,12,7) -144.9262 -DE/DX = 0.0 ! ! D19 D(15,1,12,9) -96.0633 -DE/DX = 0.0 ! ! D20 D(15,1,12,13) 141.0967 -DE/DX = 0.0 ! ! D21 D(16,1,12,6) -177.5594 -DE/DX = 0.0 ! ! D22 D(16,1,12,7) 156.1496 -DE/DX = 0.0 ! ! D23 D(16,1,12,9) -154.9875 -DE/DX = 0.0 ! ! D24 D(16,1,12,13) 82.1725 -DE/DX = 0.0 ! ! D25 D(1,2,12,14) 51.6922 -DE/DX = 0.0 ! ! D26 D(1,4,6,7) 35.7907 -DE/DX = 0.0 ! ! D27 D(1,4,6,8) -177.8065 -DE/DX = 0.0 ! ! D28 D(1,4,6,11) -67.316 -DE/DX = 0.0 ! ! D29 D(5,4,6,7) -164.51 -DE/DX = 0.0 ! ! D30 D(5,4,6,8) -18.1071 -DE/DX = 0.0 ! ! D31 D(5,4,6,11) 92.3834 -DE/DX = 0.0 ! ! D32 D(14,4,6,7) 79.5434 -DE/DX = 0.0 ! ! D33 D(14,4,6,8) -134.0538 -DE/DX = 0.0 ! ! D34 D(14,4,6,11) -23.5633 -DE/DX = 0.0 ! ! D35 D(15,4,6,7) 99.9277 -DE/DX = 0.0 ! ! D36 D(15,4,6,8) -113.6694 -DE/DX = 0.0 ! ! D37 D(15,4,6,11) -3.1789 -DE/DX = 0.0 ! ! D38 D(1,4,9,7) 96.0545 -DE/DX = 0.0 ! ! D39 D(1,4,9,8) 154.9606 -DE/DX = 0.0 ! ! D40 D(1,4,9,11) 123.4558 -DE/DX = 0.0 ! ! D41 D(5,4,9,7) -141.0965 -DE/DX = 0.0 ! ! D42 D(5,4,9,8) -82.1904 -DE/DX = 0.0 ! ! D43 D(5,4,9,11) -113.6952 -DE/DX = 0.0 ! ! D44 D(14,4,9,7) 118.6767 -DE/DX = 0.0 ! ! D45 D(14,4,9,8) 177.5828 -DE/DX = 0.0 ! ! D46 D(14,4,9,11) 146.078 -DE/DX = 0.0 ! ! D47 D(15,4,9,7) 144.9723 -DE/DX = 0.0 ! ! D48 D(15,4,9,8) -156.1216 -DE/DX = 0.0 ! ! D49 D(15,4,9,11) 172.3736 -DE/DX = 0.0 ! ! D50 D(5,4,12,2) 138.6596 -DE/DX = 0.0 ! ! D51 D(5,4,12,7) -138.6376 -DE/DX = 0.0 ! ! D52 D(5,4,12,13) -180.0158 -DE/DX = 0.0 ! ! D53 D(10,4,12,2) 180.054 -DE/DX = 0.0 ! ! D54 D(10,4,12,7) -97.2433 -DE/DX = 0.0 ! ! D55 D(10,4,12,13) -138.6214 -DE/DX = 0.0 ! ! D56 D(15,4,12,2) 97.3138 -DE/DX = 0.0 ! ! D57 D(15,4,12,7) 180.0166 -DE/DX = 0.0 ! ! D58 D(15,4,12,13) 138.6384 -DE/DX = 0.0 ! ! D59 D(5,4,14,2) 141.1257 -DE/DX = 0.0 ! ! D60 D(5,4,14,3) 82.2098 -DE/DX = 0.0 ! ! D61 D(5,4,14,16) 113.646 -DE/DX = 0.0 ! ! D62 D(6,4,14,2) -96.0365 -DE/DX = 0.0 ! ! D63 D(6,4,14,3) -154.9524 -DE/DX = 0.0 ! ! D64 D(6,4,14,16) -123.5162 -DE/DX = 0.0 ! ! D65 D(9,4,14,2) -118.6229 -DE/DX = 0.0 ! ! D66 D(9,4,14,3) -177.5388 -DE/DX = 0.0 ! ! D67 D(9,4,14,16) -146.1026 -DE/DX = 0.0 ! ! D68 D(10,4,14,2) -144.9124 -DE/DX = 0.0 ! ! D69 D(10,4,14,3) 156.1718 -DE/DX = 0.0 ! ! D70 D(10,4,14,16) -172.392 -DE/DX = 0.0 ! ! D71 D(14,4,15,1) -51.7057 -DE/DX = 0.0 ! ! D72 D(9,6,10,4) -116.2542 -DE/DX = 0.0 ! ! D73 D(8,6,12,1) 146.1056 -DE/DX = 0.0 ! ! D74 D(8,6,12,2) 172.4047 -DE/DX = 0.0 ! ! D75 D(8,6,12,13) -113.6515 -DE/DX = 0.0 ! ! D76 D(8,6,12,14) 123.4977 -DE/DX = 0.0 ! ! D77 D(10,6,12,1) 118.6839 -DE/DX = 0.0 ! ! D78 D(10,6,12,2) 144.983 -DE/DX = 0.0 ! ! D79 D(10,6,12,13) -141.0732 -DE/DX = 0.0 ! ! D80 D(10,6,12,14) 96.076 -DE/DX = 0.0 ! ! D81 D(11,6,12,1) 177.6034 -DE/DX = 0.0 ! ! D82 D(11,6,12,2) -156.0975 -DE/DX = 0.0 ! ! D83 D(11,6,12,13) -82.1537 -DE/DX = 0.0 ! ! D84 D(11,6,12,14) 154.9955 -DE/DX = 0.0 ! ! D85 D(6,7,9,12) 116.2502 -DE/DX = 0.0 ! ! D86 D(8,9,12,1) -23.5512 -DE/DX = 0.0 ! ! D87 D(8,9,12,2) -3.1623 -DE/DX = 0.0 ! ! D88 D(8,9,12,13) 92.4264 -DE/DX = 0.0 ! ! D89 D(8,9,12,14) -67.2851 -DE/DX = 0.0 ! ! D90 D(10,9,12,1) 79.5322 -DE/DX = 0.0 ! ! D91 D(10,9,12,2) 99.9211 -DE/DX = 0.0 ! ! D92 D(10,9,12,13) -164.4901 -DE/DX = 0.0 ! ! D93 D(10,9,12,14) 35.7984 -DE/DX = 0.0 ! ! D94 D(11,9,12,1) -134.0525 -DE/DX = 0.0 ! ! D95 D(11,9,12,2) -113.6635 -DE/DX = 0.0 ! ! D96 D(11,9,12,13) -18.0748 -DE/DX = 0.0 ! ! D97 D(11,9,12,14) -177.7863 -DE/DX = 0.0 ! ! D98 D(6,12,14,3) 23.6172 -DE/DX = 0.0 ! ! D99 D(6,12,14,15) -79.5135 -DE/DX = 0.0 ! ! D100 D(6,12,14,16) 134.0583 -DE/DX = 0.0 ! ! D101 D(7,12,14,3) 3.2432 -DE/DX = 0.0 ! ! D102 D(7,12,14,15) -99.8875 -DE/DX = 0.0 ! ! D103 D(7,12,14,16) 113.6844 -DE/DX = 0.0 ! ! D104 D(9,12,14,3) 67.3346 -DE/DX = 0.0 ! ! D105 D(9,12,14,15) -35.796 -DE/DX = 0.0 ! ! D106 D(9,12,14,16) 177.7758 -DE/DX = 0.0 ! ! D107 D(13,12,14,3) -92.3752 -DE/DX = 0.0 ! ! D108 D(13,12,14,15) 164.4941 -DE/DX = 0.0 ! ! 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0.00003010,-0.00000490,-0.00001898,-0.00000044,0.00003407,0.00001602,0 .00003358,0.00000898,-0.00002470,-0.00003731,0.00002423,0.00001061,0.0 0003817,-0.00000323,0.00001263,-0.00002656,0.00001731,0.00003611,-0.00 001781,-0.00010929,-0.00000357,-0.00000688,0.00000056,-0.00003769,0.00 002193,0.00001494,-0.00000037,0.00000874,0.00005511,0.00001245,-0.0000 0575,0.00001323|||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 28 18:57:41 2012.