Entering Link 1 = C:\G09W\l1.exe PID= 4656. 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 06-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\chair_1\d2h_opti_fre_2.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.407 -0.1825 0.04158 H 2.32074 0.37819 0.06284 H 1.48367 -1.25305 0.00432 C -1.04797 -0.21791 0.03593 H -1.09357 -1.29022 -0.00163 H -1.9776 0.31618 0.05293 H 0.15452 1.52292 0.09951 C 0.17011 0.44816 0.06169 C -1.12345 -0.45663 -2.13997 H -2.04523 -1.00442 -2.14008 H -1.1846 0.61557 -2.13973 C 1.33178 -0.45663 -2.13997 H 1.39292 0.61557 -2.13973 H 2.25357 -1.0044 -2.14008 H 0.10416 -2.181 -2.13978 C 0.10417 -1.10547 -2.13983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.3228 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.4803 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.7033 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.5549 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.2925 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.5539 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0723 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(4,9) 2.1903 calculate D2E/DX2 analytically ! ! R15 R(4,10) 2.5196 calculate D2E/DX2 analytically ! ! R16 R(4,11) 2.3338 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.6171 calculate D2E/DX2 analytically ! ! R18 R(5,9) 2.2953 calculate D2E/DX2 analytically ! ! R19 R(5,16) 2.4578 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.477 calculate D2E/DX2 analytically ! ! R21 R(7,8) 1.0755 calculate D2E/DX2 analytically ! ! R22 R(8,9) 2.7091 calculate D2E/DX2 analytically ! ! R23 R(8,11) 2.5903 calculate D2E/DX2 analytically ! ! R24 R(8,12) 2.6487 calculate D2E/DX2 analytically ! ! R25 R(8,13) 2.5238 calculate D2E/DX2 analytically ! ! R26 R(8,16) 2.6953 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R29 R(9,16) 1.3885 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0739 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.0723 calculate D2E/DX2 analytically ! ! R32 R(12,16) 1.3885 calculate D2E/DX2 analytically ! ! R33 R(15,16) 1.0755 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.458 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4201 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 81.032 calculate D2E/DX2 analytically ! ! A4 A(2,1,14) 84.2524 calculate D2E/DX2 analytically ! ! A5 A(2,1,16) 127.2446 calculate D2E/DX2 analytically ! ! A6 A(3,1,8) 121.1219 calculate D2E/DX2 analytically ! ! A7 A(3,1,13) 108.0801 calculate D2E/DX2 analytically ! ! A8 A(3,1,14) 67.3425 calculate D2E/DX2 analytically ! ! A9 A(8,1,14) 117.8582 calculate D2E/DX2 analytically ! ! A10 A(13,1,14) 44.7563 calculate D2E/DX2 analytically ! ! A11 A(13,1,16) 49.9529 calculate D2E/DX2 analytically ! ! A12 A(14,1,16) 48.8197 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 117.4572 calculate D2E/DX2 analytically ! ! A14 A(5,4,8) 121.1217 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 68.9798 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 108.7538 calculate D2E/DX2 analytically ! ! A17 A(6,4,8) 121.4211 calculate D2E/DX2 analytically ! ! A18 A(6,4,10) 79.9811 calculate D2E/DX2 analytically ! ! A19 A(6,4,11) 77.6518 calculate D2E/DX2 analytically ! ! A20 A(6,4,16) 124.3182 calculate D2E/DX2 analytically ! ! A21 A(8,4,10) 120.863 calculate D2E/DX2 analytically ! ! A22 A(10,4,11) 44.2092 calculate D2E/DX2 analytically ! ! A23 A(10,4,16) 49.4865 calculate D2E/DX2 analytically ! ! A24 A(11,4,16) 51.0878 calculate D2E/DX2 analytically ! ! A25 A(1,8,4) 124.2841 calculate D2E/DX2 analytically ! ! A26 A(1,8,7) 117.8576 calculate D2E/DX2 analytically ! ! A27 A(1,8,9) 105.1816 calculate D2E/DX2 analytically ! ! A28 A(1,8,11) 118.8768 calculate D2E/DX2 analytically ! ! A29 A(4,8,7) 117.8583 calculate D2E/DX2 analytically ! ! A30 A(4,8,12) 101.8565 calculate D2E/DX2 analytically ! ! A31 A(4,8,13) 116.1467 calculate D2E/DX2 analytically ! ! A32 A(7,8,9) 110.8176 calculate D2E/DX2 analytically ! ! A33 A(7,8,11) 87.5768 calculate D2E/DX2 analytically ! ! A34 A(7,8,12) 112.1439 calculate D2E/DX2 analytically ! ! A35 A(7,8,13) 88.3612 calculate D2E/DX2 analytically ! ! A36 A(7,8,16) 127.1829 calculate D2E/DX2 analytically ! ! A37 A(9,8,12) 54.535 calculate D2E/DX2 analytically ! ! A38 A(9,8,13) 62.9106 calculate D2E/DX2 analytically ! ! A39 A(11,8,12) 62.9356 calculate D2E/DX2 analytically ! ! A40 A(11,8,13) 60.5141 calculate D2E/DX2 analytically ! ! A41 A(11,8,16) 47.955 calculate D2E/DX2 analytically ! ! A42 A(13,8,16) 48.5191 calculate D2E/DX2 analytically ! ! A43 A(5,9,6) 45.011 calculate D2E/DX2 analytically ! ! A44 A(5,9,8) 50.0553 calculate D2E/DX2 analytically ! ! A45 A(5,9,10) 79.9648 calculate D2E/DX2 analytically ! ! A46 A(5,9,11) 111.2918 calculate D2E/DX2 analytically ! ! A47 A(6,9,8) 48.7747 calculate D2E/DX2 analytically ! ! A48 A(6,9,10) 82.1282 calculate D2E/DX2 analytically ! ! A49 A(6,9,11) 70.651 calculate D2E/DX2 analytically ! ! A50 A(6,9,16) 116.7797 calculate D2E/DX2 analytically ! ! A51 A(8,9,10) 125.5332 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 117.458 calculate D2E/DX2 analytically ! ! A53 A(10,9,16) 121.4201 calculate D2E/DX2 analytically ! ! A54 A(11,9,16) 121.1219 calculate D2E/DX2 analytically ! ! A55 A(2,12,3) 44.0605 calculate D2E/DX2 analytically ! ! A56 A(2,12,8) 48.8114 calculate D2E/DX2 analytically ! ! A57 A(2,12,13) 69.6069 calculate D2E/DX2 analytically ! ! A58 A(2,12,14) 80.4589 calculate D2E/DX2 analytically ! ! A59 A(2,12,16) 119.6582 calculate D2E/DX2 analytically ! ! A60 A(3,12,8) 50.9666 calculate D2E/DX2 analytically ! ! A61 A(3,12,13) 110.0515 calculate D2E/DX2 analytically ! ! A62 A(3,12,14) 76.447 calculate D2E/DX2 analytically ! ! A63 A(8,12,14) 123.4789 calculate D2E/DX2 analytically ! ! A64 A(13,12,14) 117.4572 calculate D2E/DX2 analytically ! ! A65 A(13,12,16) 121.1217 calculate D2E/DX2 analytically ! ! A66 A(14,12,16) 121.4211 calculate D2E/DX2 analytically ! ! A67 A(1,16,4) 54.936 calculate D2E/DX2 analytically ! ! A68 A(1,16,5) 63.8006 calculate D2E/DX2 analytically ! ! A69 A(1,16,9) 105.4641 calculate D2E/DX2 analytically ! ! A70 A(1,16,15) 109.9617 calculate D2E/DX2 analytically ! ! A71 A(3,16,4) 63.8584 calculate D2E/DX2 analytically ! ! A72 A(3,16,5) 61.8674 calculate D2E/DX2 analytically ! ! A73 A(3,16,8) 48.2672 calculate D2E/DX2 analytically ! ! A74 A(3,16,9) 120.3088 calculate D2E/DX2 analytically ! ! A75 A(3,16,15) 86.6852 calculate D2E/DX2 analytically ! ! A76 A(4,16,12) 103.3461 calculate D2E/DX2 analytically ! ! A77 A(4,16,15) 109.8224 calculate D2E/DX2 analytically ! ! A78 A(5,16,8) 49.0548 calculate D2E/DX2 analytically ! ! A79 A(5,16,12) 117.7795 calculate D2E/DX2 analytically ! ! A80 A(5,16,15) 85.6866 calculate D2E/DX2 analytically ! ! A81 A(8,16,15) 125.1964 calculate D2E/DX2 analytically ! ! A82 A(9,16,12) 124.2841 calculate D2E/DX2 analytically ! ! A83 A(9,16,15) 117.8576 calculate D2E/DX2 analytically ! ! A84 A(12,16,15) 117.8583 calculate D2E/DX2 analytically ! ! D1 D(2,1,8,4) 179.9855 calculate D2E/DX2 analytically ! ! D2 D(2,1,8,7) -0.0024 calculate D2E/DX2 analytically ! ! D3 D(2,1,8,9) 124.0486 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,11) 103.6995 calculate D2E/DX2 analytically ! ! D5 D(3,1,8,4) -0.0305 calculate D2E/DX2 analytically ! ! D6 D(3,1,8,7) 179.9817 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) -55.9673 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,11) -76.3164 calculate D2E/DX2 analytically ! ! D9 D(14,1,8,4) 79.0246 calculate D2E/DX2 analytically ! ! D10 D(14,1,8,7) -100.9632 calculate D2E/DX2 analytically ! ! D11 D(14,1,8,9) 23.0878 calculate D2E/DX2 analytically ! ! D12 D(14,1,8,11) 2.7387 calculate D2E/DX2 analytically ! ! D13 D(2,1,16,4) -144.2832 calculate D2E/DX2 analytically ! ! D14 D(2,1,16,5) -170.533 calculate D2E/DX2 analytically ! ! D15 D(2,1,16,9) -116.9472 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,15) 115.0063 calculate D2E/DX2 analytically ! ! D17 D(13,1,16,4) -117.7668 calculate D2E/DX2 analytically ! ! D18 D(13,1,16,5) -144.0166 calculate D2E/DX2 analytically ! ! D19 D(13,1,16,9) -90.4308 calculate D2E/DX2 analytically ! ! D20 D(13,1,16,15) 141.5227 calculate D2E/DX2 analytically ! ! D21 D(14,1,16,4) -177.9523 calculate D2E/DX2 analytically ! ! D22 D(14,1,16,5) 155.7978 calculate D2E/DX2 analytically ! ! D23 D(14,1,16,9) -150.6164 calculate D2E/DX2 analytically ! ! D24 D(14,1,16,15) 81.3371 calculate D2E/DX2 analytically ! ! D25 D(1,3,12,16) -113.0807 calculate D2E/DX2 analytically ! ! D26 D(5,4,8,1) 0.0304 calculate D2E/DX2 analytically ! ! D27 D(5,4,8,7) -179.9818 calculate D2E/DX2 analytically ! ! D28 D(5,4,8,12) 56.8841 calculate D2E/DX2 analytically ! ! D29 D(5,4,8,13) 77.1077 calculate D2E/DX2 analytically ! ! D30 D(6,4,8,1) -179.9855 calculate D2E/DX2 analytically ! ! D31 D(6,4,8,7) 0.0024 calculate D2E/DX2 analytically ! ! D32 D(6,4,8,12) -123.1318 calculate D2E/DX2 analytically ! ! D33 D(6,4,8,13) -102.9082 calculate D2E/DX2 analytically ! ! D34 D(10,4,8,1) -82.6553 calculate D2E/DX2 analytically ! ! D35 D(10,4,8,7) 97.3325 calculate D2E/DX2 analytically ! ! D36 D(10,4,8,12) -25.8016 calculate D2E/DX2 analytically ! ! D37 D(10,4,8,13) -5.578 calculate D2E/DX2 analytically ! ! D38 D(6,4,16,1) 145.7605 calculate D2E/DX2 analytically ! ! D39 D(6,4,16,3) 170.9386 calculate D2E/DX2 analytically ! ! D40 D(6,4,16,12) 120.1487 calculate D2E/DX2 analytically ! ! D41 D(6,4,16,15) -113.2658 calculate D2E/DX2 analytically ! ! D42 D(10,4,16,1) 176.404 calculate D2E/DX2 analytically ! ! D43 D(10,4,16,3) -158.4179 calculate D2E/DX2 analytically ! ! D44 D(10,4,16,12) 150.7922 calculate D2E/DX2 analytically ! ! D45 D(10,4,16,15) -82.6223 calculate D2E/DX2 analytically ! ! D46 D(11,4,16,1) 117.8654 calculate D2E/DX2 analytically ! ! D47 D(11,4,16,3) 143.0435 calculate D2E/DX2 analytically ! ! D48 D(11,4,16,12) 92.2536 calculate D2E/DX2 analytically ! ! D49 D(11,4,16,15) -141.1609 calculate D2E/DX2 analytically ! ! D50 D(4,5,9,16) 113.436 calculate D2E/DX2 analytically ! ! D51 D(1,8,9,5) 90.3933 calculate D2E/DX2 analytically ! ! D52 D(1,8,9,6) 150.9044 calculate D2E/DX2 analytically ! ! D53 D(1,8,9,10) 119.065 calculate D2E/DX2 analytically ! ! D54 D(7,8,9,5) -141.2057 calculate D2E/DX2 analytically ! ! D55 D(7,8,9,6) -80.6946 calculate D2E/DX2 analytically ! ! D56 D(7,8,9,10) -112.534 calculate D2E/DX2 analytically ! ! D57 D(12,8,9,5) 115.8346 calculate D2E/DX2 analytically ! ! D58 D(12,8,9,6) 176.3458 calculate D2E/DX2 analytically ! ! D59 D(12,8,9,10) 144.5063 calculate D2E/DX2 analytically ! ! D60 D(13,8,9,5) 142.0232 calculate D2E/DX2 analytically ! ! D61 D(13,8,9,6) -157.4656 calculate D2E/DX2 analytically ! ! D62 D(13,8,9,10) 170.6949 calculate D2E/DX2 analytically ! ! D63 D(9,8,11,4) 58.1601 calculate D2E/DX2 analytically ! ! D64 D(4,8,12,2) -151.5611 calculate D2E/DX2 analytically ! ! D65 D(4,8,12,3) -92.8822 calculate D2E/DX2 analytically ! ! D66 D(4,8,12,14) -118.9996 calculate D2E/DX2 analytically ! ! D67 D(7,8,12,2) 81.5023 calculate D2E/DX2 analytically ! ! D68 D(7,8,12,3) 140.1812 calculate D2E/DX2 analytically ! ! D69 D(7,8,12,14) 114.0638 calculate D2E/DX2 analytically ! ! D70 D(9,8,12,2) -178.0581 calculate D2E/DX2 analytically ! ! D71 D(9,8,12,3) -119.3792 calculate D2E/DX2 analytically ! ! D72 D(9,8,12,14) -145.4966 calculate D2E/DX2 analytically ! ! D73 D(11,8,12,2) 156.4804 calculate D2E/DX2 analytically ! ! D74 D(11,8,12,3) -144.8408 calculate D2E/DX2 analytically ! ! D75 D(11,8,12,14) -170.9581 calculate D2E/DX2 analytically ! ! D76 D(12,8,13,1) -60.8439 calculate D2E/DX2 analytically ! ! D77 D(7,8,16,3) 137.5006 calculate D2E/DX2 analytically ! ! D78 D(7,8,16,5) -136.0883 calculate D2E/DX2 analytically ! ! D79 D(7,8,16,15) -178.8824 calculate D2E/DX2 analytically ! ! D80 D(11,8,16,3) 178.426 calculate D2E/DX2 analytically ! ! D81 D(11,8,16,5) -95.1629 calculate D2E/DX2 analytically ! ! D82 D(11,8,16,15) -137.9569 calculate D2E/DX2 analytically ! ! D83 D(13,8,16,3) 93.4386 calculate D2E/DX2 analytically ! ! D84 D(13,8,16,5) 179.8497 calculate D2E/DX2 analytically ! ! D85 D(13,8,16,15) 137.0556 calculate D2E/DX2 analytically ! ! D86 D(6,9,16,1) -25.7695 calculate D2E/DX2 analytically ! ! D87 D(6,9,16,3) -6.1029 calculate D2E/DX2 analytically ! ! D88 D(6,9,16,12) -82.6296 calculate D2E/DX2 analytically ! ! D89 D(6,9,16,15) 97.3826 calculate D2E/DX2 analytically ! ! D90 D(10,9,16,1) -123.1544 calculate D2E/DX2 analytically ! ! D91 D(10,9,16,3) -103.4878 calculate D2E/DX2 analytically ! ! D92 D(10,9,16,12) 179.9855 calculate D2E/DX2 analytically ! ! D93 D(10,9,16,15) -0.0024 calculate D2E/DX2 analytically ! ! D94 D(11,9,16,1) 56.8297 calculate D2E/DX2 analytically ! ! D95 D(11,9,16,3) 76.4962 calculate D2E/DX2 analytically ! ! D96 D(11,9,16,12) -0.0305 calculate D2E/DX2 analytically ! ! D97 D(11,9,16,15) 179.9817 calculate D2E/DX2 analytically ! ! D98 D(2,12,16,4) 24.1647 calculate D2E/DX2 analytically ! ! D99 D(2,12,16,5) 3.3618 calculate D2E/DX2 analytically ! ! D100 D(2,12,16,9) 82.8717 calculate D2E/DX2 analytically ! ! D101 D(2,12,16,15) -97.1404 calculate D2E/DX2 analytically ! ! D102 D(13,12,16,4) -58.6767 calculate D2E/DX2 analytically ! ! D103 D(13,12,16,5) -79.4795 calculate D2E/DX2 analytically ! ! D104 D(13,12,16,9) 0.0304 calculate D2E/DX2 analytically ! ! D105 D(13,12,16,15) -179.9818 calculate D2E/DX2 analytically ! ! D106 D(14,12,16,4) 121.3074 calculate D2E/DX2 analytically ! ! D107 D(14,12,16,5) 100.5046 calculate D2E/DX2 analytically ! ! D108 D(14,12,16,9) -179.9855 calculate D2E/DX2 analytically ! ! D109 D(14,12,16,15) 0.0024 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406996 -0.182503 0.041585 2 1 0 2.320740 0.378191 0.062840 3 1 0 1.483675 -1.253055 0.004315 4 6 0 -1.047969 -0.217906 0.035925 5 1 0 -1.093566 -1.290224 -0.001628 6 1 0 -1.977600 0.316184 0.052931 7 1 0 0.154524 1.522916 0.099505 8 6 0 0.170105 0.448157 0.061689 9 6 0 -1.123449 -0.456629 -2.139974 10 1 0 -2.045229 -1.004421 -2.140081 11 1 0 -1.184595 0.615571 -2.139729 12 6 0 1.331779 -0.456631 -2.139974 13 1 0 1.392920 0.615571 -2.139731 14 1 0 2.253569 -1.004405 -2.140080 15 1 0 0.104165 -2.181001 -2.139782 16 6 0 0.104170 -1.105465 -2.139826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072267 0.000000 3 H 1.073942 1.834412 0.000000 4 C 2.455227 3.421149 2.735279 0.000000 5 H 2.735274 3.800691 2.577515 1.073944 0.000000 6 H 3.421156 4.298799 3.800697 1.072266 1.834405 7 H 2.116718 2.450354 3.079240 2.116717 3.079238 8 C 1.388537 2.151773 2.150088 1.388528 2.150080 9 C 3.352237 4.172739 3.468337 2.190256 2.295277 10 H 4.165703 5.081945 4.136837 2.519551 2.358035 11 H 3.480143 4.146690 3.899789 2.333843 2.865627 12 C 2.200000 2.554870 2.292452 3.233377 3.339116 13 H 2.322770 2.401774 2.845511 3.374330 3.792908 14 H 2.480296 2.601719 2.291941 4.031592 3.982208 15 H 3.232604 4.039086 2.713169 3.148786 2.607632 16 C 2.703288 3.459213 2.553851 2.617074 2.457762 6 7 8 9 10 6 H 0.000000 7 H 2.450371 0.000000 8 C 2.151774 1.075536 0.000000 9 C 2.477024 3.250704 2.709103 0.000000 10 H 2.560835 4.030148 3.444632 1.072267 0.000000 11 H 2.350798 2.762369 2.590268 1.073942 1.834412 12 C 4.044510 3.212444 2.648669 2.455227 3.421149 13 H 4.032097 2.714973 2.523798 2.735274 3.800691 14 H 4.945306 3.976064 3.361331 3.421156 4.298799 15 H 3.921437 4.328503 3.429767 2.116718 2.450354 16 C 3.341113 3.453335 2.695322 1.388537 2.151773 11 12 13 14 15 11 H 0.000000 12 C 2.735279 0.000000 13 H 2.577515 1.073944 0.000000 14 H 3.800697 1.072266 1.834405 0.000000 15 H 3.079240 2.116717 3.079238 2.450371 0.000000 16 C 2.150088 1.388528 2.150080 2.151774 1.075536 16 16 C 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 1.642651 0.196614 -0.271612 2 1 0 2.434225 0.708956 0.238949 3 1 0 1.377993 0.546114 -1.251998 4 6 0 -0.048267 -1.583362 -0.296557 5 1 0 -0.397147 -1.322516 -1.278187 6 1 0 -0.526369 -2.407556 0.195255 7 1 0 1.290946 -1.184533 1.293390 8 6 0 0.983026 -0.878236 0.309447 9 6 0 -1.638796 -0.196398 0.289761 10 1 0 -2.418020 -0.731292 -0.216653 11 1 0 -1.388157 -0.511458 1.285385 12 6 0 0.038817 1.596287 0.283932 13 1 0 0.373013 1.370516 1.279269 14 1 0 0.519278 2.407473 -0.226842 15 1 0 -1.269881 1.134468 -1.314356 16 6 0 -0.976743 0.863400 -0.315672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4705235 3.9867651 2.4404931 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 230.6599441223 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) = -231.576659647 A.U. after 14 cycles Convg = 0.1531D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.94D-02 1.10D-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= 2.06D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.55D-05 7.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 9.66D-08 5.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.78D-10 4.55D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.70D-12 3.16D-07. Inverted reduced A of dimension 229 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 -- -11.17386 -11.17232 -11.16881 -11.16805 -11.15651 Alpha occ. eigenvalues -- -11.15563 -1.09785 -1.02908 -0.95378 -0.87207 Alpha occ. eigenvalues -- -0.76532 -0.75213 -0.65663 -0.63980 -0.61576 Alpha occ. eigenvalues -- -0.58188 -0.54065 -0.51977 -0.50643 -0.49943 Alpha occ. eigenvalues -- -0.47396 -0.30073 -0.27788 Alpha virt. eigenvalues -- 0.13543 0.18323 0.27026 0.28005 0.28651 Alpha virt. eigenvalues -- 0.29417 0.32957 0.35133 0.36949 0.37211 Alpha virt. eigenvalues -- 0.38609 0.39322 0.41984 0.52944 0.55636 Alpha virt. eigenvalues -- 0.57861 0.60180 0.88355 0.89802 0.92272 Alpha virt. eigenvalues -- 0.93451 0.97544 1.00793 1.02670 1.05709 Alpha virt. eigenvalues -- 1.06126 1.08281 1.12388 1.16829 1.18369 Alpha virt. eigenvalues -- 1.22469 1.29051 1.31462 1.31669 1.34471 Alpha virt. eigenvalues -- 1.36269 1.37118 1.41691 1.42399 1.42966 Alpha virt. eigenvalues -- 1.48864 1.55552 1.62549 1.64162 1.72076 Alpha virt. eigenvalues -- 1.76227 1.83630 2.10833 2.18260 2.27234 Alpha virt. eigenvalues -- 2.72165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.351261 0.391658 0.400946 -0.093084 0.001742 0.002346 2 H 0.391658 0.455873 -0.020657 0.002335 0.000006 -0.000044 3 H 0.400946 -0.020657 0.453752 0.001791 0.001325 0.000003 4 C -0.093084 0.002335 0.001791 5.369018 0.402388 0.392190 5 H 0.001742 0.000006 0.001325 0.402388 0.457019 -0.020461 6 H 0.002346 -0.000044 0.000003 0.392190 -0.020461 0.456029 7 H -0.038756 -0.001283 0.001815 -0.038501 0.001827 -0.001292 8 C 0.450951 -0.046632 -0.049906 0.449574 -0.050197 -0.046498 9 C -0.011901 0.000046 0.000372 0.048046 -0.019084 -0.005818 10 H 0.000053 0.000000 -0.000001 -0.005407 -0.000729 -0.000432 11 H 0.000379 0.000000 0.000020 -0.015662 0.001317 -0.000945 12 C 0.043702 -0.004172 -0.017482 -0.017201 0.000578 0.000124 13 H -0.016296 -0.000692 0.001267 0.000557 0.000027 -0.000003 14 H -0.006202 -0.000356 -0.001139 0.000128 -0.000004 0.000000 15 H 0.000311 -0.000007 0.000571 0.000256 0.000616 -0.000010 16 C -0.044227 0.000968 -0.006203 -0.056805 -0.008462 0.001033 7 8 9 10 11 12 1 C -0.038756 0.450951 -0.011901 0.000053 0.000379 0.043702 2 H -0.001283 -0.046632 0.000046 0.000000 0.000000 -0.004172 3 H 0.001815 -0.049906 0.000372 -0.000001 0.000020 -0.017482 4 C -0.038501 0.449574 0.048046 -0.005407 -0.015662 -0.017201 5 H 0.001827 -0.050197 -0.019084 -0.000729 0.001317 0.000578 6 H -0.001292 -0.046498 -0.005818 -0.000432 -0.000945 0.000124 7 H 0.453967 0.404724 0.000264 -0.000008 0.000529 0.000360 8 C 0.404724 5.317795 -0.043622 0.000977 -0.005017 -0.052025 9 C 0.000264 -0.043622 5.354777 0.391586 0.399312 -0.093146 10 H -0.000008 0.000977 0.391586 0.455486 -0.020392 0.002341 11 H 0.000529 -0.005017 0.399312 -0.020392 0.451079 0.001698 12 C 0.000360 -0.052025 -0.093146 0.002341 0.001698 5.363817 13 H 0.000484 -0.006659 0.001672 0.000005 0.001336 0.401380 14 H -0.000011 0.000982 0.002354 -0.000045 0.000003 0.392736 15 H 0.000003 0.000506 -0.039204 -0.001248 0.001819 -0.038333 16 C 0.000427 -0.069757 0.447001 -0.046898 -0.049563 0.454570 13 14 15 16 1 C -0.016296 -0.006202 0.000311 -0.044227 2 H -0.000692 -0.000356 -0.000007 0.000968 3 H 0.001267 -0.001139 0.000571 -0.006203 4 C 0.000557 0.000128 0.000256 -0.056805 5 H 0.000027 -0.000004 0.000616 -0.008462 6 H -0.000003 0.000000 -0.000010 0.001033 7 H 0.000484 -0.000011 0.000003 0.000427 8 C -0.006659 0.000982 0.000506 -0.069757 9 C 0.001672 0.002354 -0.039204 0.447001 10 H 0.000005 -0.000045 -0.001248 -0.046898 11 H 0.001336 0.000003 0.001819 -0.049563 12 C 0.401380 0.392736 -0.038333 0.454570 13 H 0.454286 -0.020431 0.001828 -0.050246 14 H -0.020431 0.457551 -0.001291 -0.046992 15 H 0.001828 -0.001291 0.454111 0.404423 16 C -0.050246 -0.046992 0.404423 5.327893 Mulliken atomic charges: 1 1 C -0.432883 2 H 0.222958 3 H 0.233529 4 C -0.439623 5 H 0.232093 6 H 0.223778 7 H 0.215450 8 C -0.255195 9 C -0.432656 10 H 0.224712 11 H 0.234088 12 C -0.438944 13 H 0.231485 14 H 0.222718 15 H 0.215649 16 C -0.257159 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023603 4 C 0.016248 8 C -0.039745 9 C 0.026145 12 C 0.015258 16 C -0.041510 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.829632 2 H 0.531559 3 H 0.326392 4 C -0.830849 5 H 0.322707 6 H 0.514519 7 H 0.481176 8 C -0.518913 9 C -0.826960 10 H 0.525754 11 H 0.333788 12 C -0.837014 13 H 0.330586 14 H 0.511255 15 H 0.475063 16 C -0.509433 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.028320 2 H 0.000000 3 H 0.000000 4 C 0.006377 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.037737 9 C 0.032583 10 H 0.000000 11 H 0.000000 12 C 0.004827 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C -0.034370 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 574.2409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0330 Y= -0.0170 Z= 0.0163 Tot= 0.0406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6345 YY= -40.4469 ZZ= -37.1633 XY= 5.5805 XZ= 2.5461 YZ= -2.5148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2196 YY= -1.0320 ZZ= 2.2516 XY= 5.5805 XZ= 2.5461 YZ= -2.5148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0813 YYY= -0.2363 ZZZ= 0.1331 XYY= 0.1111 XXY= -0.1745 XXZ= 0.2031 XZZ= -0.1531 YZZ= 0.1510 YYZ= 0.1167 XYZ= -0.1270 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.1703 YYYY= -342.7044 ZZZZ= -90.2759 XXXY= 24.2825 XXXZ= 14.5301 YYYX= 22.7696 YYYZ= -13.7296 ZZZX= 5.2517 ZZZY= -5.2688 XXYY= -120.6016 XXZZ= -75.2267 YYZZ= -71.8064 XXYZ= -3.0756 YYXZ= 3.4728 ZZXY= 2.6529 N-N= 2.306599441223D+02 E-N=-9.994854159507D+02 KE= 2.311688750639D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.750 5.650 71.744 0.647 -1.054 46.475 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 -0.021681487 0.000035884 -0.034280803 2 1 -0.000165640 -0.000403017 0.005879703 3 1 0.001137432 0.003464723 0.022579004 4 6 0.014016536 0.001849119 -0.033831066 5 1 -0.001540573 0.003749411 0.023249597 6 1 0.000160078 -0.000535615 0.009543209 7 1 0.000065768 0.000504767 -0.001185850 8 6 0.000118540 -0.005024176 0.056317076 9 6 0.020352436 0.000548547 0.036835896 10 1 0.000186006 0.000248496 -0.007178808 11 1 -0.000951745 -0.003577002 -0.020365658 12 6 -0.016627897 -0.001046592 0.031776023 13 1 0.001098021 -0.004052616 -0.021127095 14 1 -0.000281130 0.000311883 -0.009274694 15 1 -0.000132410 -0.000547660 0.001176119 16 6 0.004246066 0.004473848 -0.060112656 ------------------------------------------------------------------- Cartesian Forces: Max 0.060112656 RMS 0.017758040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011765824 RMS 0.002983207 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 --- -0.02406 0.00243 0.00588 0.00615 0.00788 Eigenvalues --- 0.00827 0.00896 0.00999 0.01133 0.01204 Eigenvalues --- 0.01235 0.01264 0.01272 0.01325 0.01344 Eigenvalues --- 0.01539 0.01630 0.01862 0.02012 0.02124 Eigenvalues --- 0.03085 0.03394 0.03609 0.04420 0.05727 Eigenvalues --- 0.06420 0.06450 0.07714 0.19153 0.23718 Eigenvalues --- 0.24152 0.26605 0.26944 0.28922 0.29290 Eigenvalues --- 0.29498 0.31706 0.32080 0.32304 0.33763 Eigenvalues --- 0.39047 0.39120 Eigenvectors required to have negative eigenvalues: R14 R4 R8 R15 R20 1 0.29696 -0.29331 -0.21002 0.20395 0.18549 R6 D7 D94 D108 D30 1 -0.18484 -0.13178 -0.12888 0.12695 0.12673 RFO step: Lambda0=3.695260855D-05 Lambda=-2.78426631D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.01322056 RMS(Int)= 0.00052538 Iteration 2 RMS(Cart)= 0.00029219 RMS(Int)= 0.00043414 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00043414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02629 -0.00051 0.00000 0.00086 0.00098 2.02727 R2 2.02946 -0.00384 0.00000 -0.00736 -0.00666 2.02280 R3 2.62396 -0.01142 0.00000 -0.01470 -0.01442 2.60953 R4 4.15740 -0.00047 0.00000 -0.04627 -0.04597 4.11143 R5 4.38940 0.00222 0.00000 0.03295 0.03265 4.42205 R6 4.68708 0.00302 0.00000 0.01481 0.01474 4.70182 R7 5.10847 -0.00376 0.00000 -0.00375 -0.00393 5.10454 R8 4.82800 0.00134 0.00000 -0.01420 -0.01429 4.81372 R9 4.33211 0.00327 0.00000 0.04518 0.04463 4.37674 R10 4.82608 0.00326 0.00000 0.07210 0.07234 4.89842 R11 2.02946 -0.00384 0.00000 -0.00714 -0.00679 2.02267 R12 2.02629 -0.00121 0.00000 -0.00039 -0.00030 2.02599 R13 2.62394 -0.00990 0.00000 -0.01579 -0.01589 2.60805 R14 4.13898 -0.00091 0.00000 -0.03251 -0.03222 4.10677 R15 4.76126 0.00132 0.00000 0.00293 0.00278 4.76404 R16 4.41032 0.00221 0.00000 0.03631 0.03596 4.44629 R17 4.94555 -0.00005 0.00000 0.03810 0.03795 4.98351 R18 4.33744 0.00239 0.00000 0.04490 0.04452 4.38197 R19 4.64450 0.00618 0.00000 0.10622 0.10637 4.75086 R20 4.68090 0.00297 0.00000 0.02452 0.02443 4.70532 R21 2.03247 0.00046 0.00000 0.00001 0.00001 2.03248 R22 5.11946 -0.00366 0.00000 -0.00231 -0.00228 5.11718 R23 4.89490 0.00279 0.00000 0.05942 0.05965 4.95455 R24 5.00526 -0.00088 0.00000 0.02569 0.02556 5.03081 R25 4.76929 0.00482 0.00000 0.09318 0.09318 4.86247 R26 5.09342 0.00609 0.00000 0.08416 0.08404 5.17746 R27 2.02629 -0.00042 0.00000 0.00065 0.00074 2.02704 R28 2.02946 -0.00341 0.00000 -0.00661 -0.00615 2.02331 R29 2.62396 -0.01065 0.00000 -0.01688 -0.01656 2.60739 R30 2.02946 -0.00375 0.00000 -0.00718 -0.00676 2.02270 R31 2.02629 -0.00138 0.00000 -0.00042 -0.00032 2.02597 R32 2.62394 -0.01177 0.00000 -0.01515 -0.01512 2.60882 R33 2.03247 0.00055 0.00000 0.00011 0.00011 2.03258 A1 2.05003 -0.00229 0.00000 -0.00230 -0.00379 2.04624 A2 2.11918 -0.00204 0.00000 -0.00584 -0.00707 2.11211 A3 1.41427 0.00079 0.00000 0.01830 0.01836 1.43263 A4 1.47048 0.00145 0.00000 0.01156 0.01167 1.48216 A5 2.22084 -0.00110 0.00000 0.01205 0.01175 2.23259 A6 2.11398 0.00433 0.00000 0.00812 0.00559 2.11957 A7 1.88635 0.00119 0.00000 0.04311 0.04283 1.92919 A8 1.17535 0.00175 0.00000 0.04683 0.04680 1.22215 A9 2.05701 0.00208 0.00000 0.03182 0.03185 2.08887 A10 0.78114 -0.00201 0.00000 -0.00567 -0.00590 0.77524 A11 0.87184 -0.00196 0.00000 -0.00504 -0.00544 0.86640 A12 0.85206 -0.00288 0.00000 -0.00491 -0.00520 0.84686 A13 2.05001 -0.00169 0.00000 -0.00070 -0.00221 2.04781 A14 2.11397 0.00323 0.00000 0.00391 0.00220 2.11618 A15 1.20392 0.00150 0.00000 0.03849 0.03866 1.24258 A16 1.89811 0.00112 0.00000 0.03576 0.03563 1.93375 A17 2.11920 -0.00155 0.00000 -0.00324 -0.00431 2.11489 A18 1.39593 0.00237 0.00000 0.02466 0.02483 1.42077 A19 1.35528 0.00183 0.00000 0.03240 0.03240 1.38768 A20 2.16976 -0.00011 0.00000 0.02108 0.02089 2.19065 A21 2.10946 0.00116 0.00000 0.01586 0.01592 2.12537 A22 0.77160 -0.00166 0.00000 -0.00483 -0.00499 0.76661 A23 0.86370 -0.00281 0.00000 -0.00864 -0.00880 0.85490 A24 0.89165 -0.00205 0.00000 -0.01058 -0.01085 0.88080 A25 2.16917 -0.00307 0.00000 -0.01339 -0.01453 2.15464 A26 2.05700 0.00170 0.00000 0.00720 0.00697 2.06397 A27 1.83577 -0.00465 0.00000 -0.03631 -0.03661 1.79915 A28 2.07479 -0.00460 0.00000 -0.04648 -0.04663 2.02816 A29 2.05702 0.00137 0.00000 0.00618 0.00606 2.06307 A30 1.77773 -0.00400 0.00000 -0.02153 -0.02171 1.75602 A31 2.02714 -0.00424 0.00000 -0.03324 -0.03334 1.99380 A32 1.93413 0.00038 0.00000 0.00100 0.00097 1.93510 A33 1.52850 0.00091 0.00000 0.00324 0.00334 1.53184 A34 1.95728 0.00025 0.00000 -0.00235 -0.00240 1.95488 A35 1.54219 0.00109 0.00000 0.00230 0.00240 1.54460 A36 2.21976 -0.00115 0.00000 -0.00962 -0.00965 2.21011 A37 0.95182 -0.00473 0.00000 -0.01218 -0.01239 0.93943 A38 1.09800 -0.00472 0.00000 -0.02145 -0.02154 1.07646 A39 1.09843 -0.00451 0.00000 -0.02045 -0.02054 1.07789 A40 1.05617 -0.00435 0.00000 -0.02963 -0.02948 1.02669 A41 0.83697 -0.00255 0.00000 -0.01568 -0.01582 0.82115 A42 0.84682 -0.00320 0.00000 -0.01932 -0.01933 0.82749 A43 0.78559 -0.00197 0.00000 -0.00770 -0.00790 0.77769 A44 0.87363 -0.00168 0.00000 -0.00623 -0.00663 0.86700 A45 1.39565 0.00099 0.00000 0.02045 0.02053 1.41618 A46 1.94241 0.00093 0.00000 0.03149 0.03120 1.97361 A47 0.85128 -0.00244 0.00000 -0.00563 -0.00589 0.84539 A48 1.43341 0.00153 0.00000 0.01468 0.01475 1.44816 A49 1.23309 0.00147 0.00000 0.03701 0.03696 1.27005 A50 2.03819 0.00237 0.00000 0.03107 0.03113 2.06932 A51 2.19097 -0.00053 0.00000 0.01413 0.01383 2.20479 A52 2.05003 -0.00238 0.00000 -0.00333 -0.00455 2.04548 A53 2.11918 -0.00169 0.00000 -0.00433 -0.00548 2.11370 A54 2.11398 0.00408 0.00000 0.00769 0.00559 2.11956 A55 0.76900 -0.00181 0.00000 -0.00291 -0.00316 0.76585 A56 0.85192 -0.00294 0.00000 -0.00565 -0.00589 0.84603 A57 1.21487 0.00121 0.00000 0.03890 0.03903 1.25390 A58 1.40427 0.00229 0.00000 0.02501 0.02521 1.42948 A59 2.08843 0.00139 0.00000 0.02207 0.02208 2.11051 A60 0.88953 -0.00220 0.00000 -0.00913 -0.00948 0.88005 A61 1.92076 0.00059 0.00000 0.03676 0.03654 1.95730 A62 1.33425 0.00176 0.00000 0.03438 0.03444 1.36869 A63 2.15511 -0.00030 0.00000 0.02452 0.02433 2.17944 A64 2.05001 -0.00186 0.00000 -0.00036 -0.00196 2.04806 A65 2.11397 0.00354 0.00000 0.00465 0.00267 2.11664 A66 2.11920 -0.00168 0.00000 -0.00427 -0.00563 2.11357 A67 0.95881 -0.00466 0.00000 -0.01303 -0.01323 0.94558 A68 1.11353 -0.00480 0.00000 -0.02311 -0.02316 1.09037 A69 1.84070 -0.00484 0.00000 -0.03509 -0.03536 1.80534 A70 1.91919 0.00038 0.00000 0.00235 0.00226 1.92146 A71 1.11454 -0.00467 0.00000 -0.02365 -0.02369 1.09085 A72 1.07979 -0.00462 0.00000 -0.03389 -0.03361 1.04618 A73 0.84242 -0.00280 0.00000 -0.01656 -0.01672 0.82570 A74 2.09978 -0.00509 0.00000 -0.04779 -0.04795 2.05184 A75 1.51294 0.00098 0.00000 0.00374 0.00393 1.51687 A76 1.80373 -0.00380 0.00000 -0.02744 -0.02757 1.77616 A77 1.91676 0.00027 0.00000 0.00113 0.00105 1.91781 A78 0.85617 -0.00309 0.00000 -0.02102 -0.02095 0.83521 A79 2.05564 -0.00415 0.00000 -0.03988 -0.03988 2.01576 A80 1.49551 0.00119 0.00000 0.00651 0.00660 1.50212 A81 2.18509 -0.00100 0.00000 -0.00677 -0.00680 2.17829 A82 2.16917 -0.00294 0.00000 -0.01329 -0.01447 2.15469 A83 2.05700 0.00156 0.00000 0.00696 0.00672 2.06372 A84 2.05702 0.00138 0.00000 0.00634 0.00617 2.06319 D1 3.14134 -0.00062 0.00000 -0.00259 -0.00240 3.13894 D2 -0.00004 0.00352 0.00000 0.05739 0.05736 0.05732 D3 2.16506 0.00136 0.00000 0.03382 0.03373 2.19879 D4 1.80990 0.00279 0.00000 0.03517 0.03517 1.84506 D5 -0.00053 -0.00779 0.00000 -0.11522 -0.11521 -0.11574 D6 3.14127 -0.00366 0.00000 -0.05524 -0.05544 3.08583 D7 -0.97681 -0.00581 0.00000 -0.07881 -0.07908 -1.05589 D8 -1.33197 -0.00438 0.00000 -0.07746 -0.07764 -1.40961 D9 1.37924 -0.00274 0.00000 -0.03734 -0.03682 1.34242 D10 -1.76214 0.00140 0.00000 0.02265 0.02295 -1.73919 D11 0.40296 -0.00075 0.00000 -0.00092 -0.00068 0.40228 D12 0.04780 0.00068 0.00000 0.00043 0.00075 0.04855 D13 -2.51822 -0.00094 0.00000 -0.00951 -0.00953 -2.52774 D14 -2.97636 -0.00117 0.00000 -0.01163 -0.01153 -2.98790 D15 -2.04111 -0.00104 0.00000 -0.01998 -0.01991 -2.06102 D16 2.00724 0.00007 0.00000 -0.00631 -0.00621 2.00103 D17 -2.05542 -0.00097 0.00000 -0.00118 -0.00130 -2.05672 D18 -2.51356 -0.00121 0.00000 -0.00330 -0.00331 -2.51687 D19 -1.57832 -0.00107 0.00000 -0.01165 -0.01169 -1.59000 D20 2.47004 0.00004 0.00000 0.00201 0.00201 2.47205 D21 -3.10585 -0.00053 0.00000 0.00185 0.00171 -3.10414 D22 2.71919 -0.00076 0.00000 -0.00027 -0.00029 2.71889 D23 -2.62875 -0.00062 0.00000 -0.00862 -0.00867 -2.63742 D24 1.41960 0.00048 0.00000 0.00504 0.00503 1.42463 D25 -1.97363 0.00028 0.00000 -0.01577 -0.01550 -1.98913 D26 0.00053 0.00761 0.00000 0.10797 0.10780 0.10833 D27 -3.14127 0.00347 0.00000 0.04798 0.04806 -3.09322 D28 0.99281 0.00541 0.00000 0.06385 0.06411 1.05693 D29 1.34578 0.00398 0.00000 0.06292 0.06300 1.40878 D30 -3.14134 0.00041 0.00000 0.00598 0.00573 -3.13561 D31 0.00004 -0.00373 0.00000 -0.05401 -0.05401 -0.05397 D32 -2.14906 -0.00179 0.00000 -0.03815 -0.03796 -2.18701 D33 -1.79609 -0.00322 0.00000 -0.03907 -0.03907 -1.83515 D34 -1.44261 0.00337 0.00000 0.04818 0.04787 -1.39473 D35 1.69877 -0.00077 0.00000 -0.01180 -0.01186 1.68691 D36 -0.45032 0.00118 0.00000 0.00406 0.00419 -0.44613 D37 -0.09735 -0.00025 0.00000 0.00313 0.00308 -0.09428 D38 2.54400 0.00070 0.00000 0.00692 0.00684 2.55084 D39 2.98344 0.00121 0.00000 0.01394 0.01366 2.99711 D40 2.09699 0.00049 0.00000 0.01498 0.01487 2.11186 D41 -1.97686 -0.00007 0.00000 0.00610 0.00594 -1.97092 D42 3.07883 0.00050 0.00000 -0.00088 -0.00070 3.07813 D43 -2.76491 0.00101 0.00000 0.00615 0.00612 -2.75879 D44 2.63182 0.00028 0.00000 0.00719 0.00733 2.63915 D45 -1.44203 -0.00028 0.00000 -0.00170 -0.00161 -1.44364 D46 2.05714 0.00057 0.00000 -0.00324 -0.00312 2.05402 D47 2.49658 0.00108 0.00000 0.00379 0.00371 2.50029 D48 1.61013 0.00035 0.00000 0.00483 0.00492 1.61505 D49 -2.46372 -0.00021 0.00000 -0.00405 -0.00402 -2.46774 D50 1.97983 0.00072 0.00000 0.01804 0.01817 1.99801 D51 1.57766 0.00092 0.00000 0.01331 0.01318 1.59084 D52 2.63378 0.00017 0.00000 0.00841 0.00832 2.64210 D53 2.07808 0.00072 0.00000 0.01866 0.01853 2.09660 D54 -2.46450 0.00004 0.00000 -0.00247 -0.00250 -2.46700 D55 -1.40839 -0.00071 0.00000 -0.00737 -0.00735 -1.41574 D56 -1.96409 -0.00016 0.00000 0.00288 0.00285 -1.96124 D57 2.02170 0.00104 0.00000 0.00387 0.00396 2.02565 D58 3.07781 0.00029 0.00000 -0.00104 -0.00090 3.07691 D59 2.52211 0.00085 0.00000 0.00921 0.00931 2.53142 D60 2.47877 0.00134 0.00000 0.00627 0.00627 2.48504 D61 -2.74829 0.00059 0.00000 0.00137 0.00141 -2.74688 D62 2.97919 0.00114 0.00000 0.01162 0.01162 2.99081 D63 1.01509 0.00001 0.00000 -0.02347 -0.02295 0.99213 D64 -2.64524 -0.00045 0.00000 -0.00611 -0.00620 -2.65144 D65 -1.62110 -0.00058 0.00000 -0.00296 -0.00306 -1.62416 D66 -2.07693 -0.00059 0.00000 -0.01308 -0.01298 -2.08991 D67 1.42248 0.00041 0.00000 0.00204 0.00197 1.42446 D68 2.44662 0.00028 0.00000 0.00520 0.00511 2.45174 D69 1.99079 0.00027 0.00000 -0.00493 -0.00480 1.98599 D70 -3.10770 -0.00061 0.00000 0.00139 0.00131 -3.10639 D71 -2.08356 -0.00074 0.00000 0.00455 0.00445 -2.07911 D72 -2.53939 -0.00075 0.00000 -0.00558 -0.00546 -2.54485 D73 2.73110 -0.00113 0.00000 -0.00382 -0.00380 2.72730 D74 -2.52795 -0.00126 0.00000 -0.00066 -0.00066 -2.52861 D75 -2.98378 -0.00127 0.00000 -0.01079 -0.01057 -2.99435 D76 -1.06193 0.00067 0.00000 0.03273 0.03250 -1.02942 D77 2.39984 0.00099 0.00000 0.00781 0.00771 2.40755 D78 -2.37519 -0.00137 0.00000 -0.01421 -0.01397 -2.38916 D79 -3.12209 -0.00013 0.00000 -0.00197 -0.00197 -3.12406 D80 3.11412 0.00032 0.00000 0.00335 0.00331 3.11743 D81 -1.66091 -0.00205 0.00000 -0.01866 -0.01837 -1.67928 D82 -2.40780 -0.00081 0.00000 -0.00643 -0.00638 -2.41418 D83 1.63081 0.00244 0.00000 0.02123 0.02094 1.65175 D84 3.13897 0.00007 0.00000 -0.00078 -0.00074 3.13823 D85 2.39207 0.00131 0.00000 0.01145 0.01126 2.40333 D86 -0.44976 0.00096 0.00000 0.00235 0.00233 -0.44743 D87 -0.10652 -0.00038 0.00000 0.00423 0.00387 -0.10265 D88 -1.44216 0.00289 0.00000 0.04371 0.04328 -1.39888 D89 1.69965 -0.00141 0.00000 -0.01835 -0.01855 1.68110 D90 -2.14945 -0.00167 0.00000 -0.03551 -0.03535 -2.18480 D91 -1.80620 -0.00302 0.00000 -0.03364 -0.03381 -1.84001 D92 3.14134 0.00026 0.00000 0.00584 0.00560 -3.13625 D93 -0.00004 -0.00404 0.00000 -0.05621 -0.05622 -0.05627 D94 0.99186 0.00584 0.00000 0.06862 0.06897 1.06084 D95 1.33511 0.00449 0.00000 0.07049 0.07051 1.40562 D96 -0.00053 0.00777 0.00000 0.10997 0.10992 0.10939 D97 3.14127 0.00346 0.00000 0.04792 0.04810 -3.09382 D98 0.42175 -0.00107 0.00000 -0.00275 -0.00284 0.41892 D99 0.05867 0.00043 0.00000 0.00007 0.00009 0.05877 D100 1.44638 -0.00365 0.00000 -0.04912 -0.04877 1.39761 D101 -1.69542 0.00065 0.00000 0.01294 0.01303 -1.68239 D102 -1.02410 -0.00511 0.00000 -0.06631 -0.06659 -1.09069 D103 -1.38718 -0.00361 0.00000 -0.06349 -0.06366 -1.45084 D104 0.00053 -0.00769 0.00000 -0.11268 -0.11253 -0.11200 D105 -3.14127 -0.00339 0.00000 -0.05062 -0.05072 3.09119 D106 2.11721 0.00187 0.00000 0.04315 0.04293 2.16015 D107 1.75414 0.00337 0.00000 0.04597 0.04586 1.80000 D108 -3.14134 -0.00071 0.00000 -0.00322 -0.00301 3.13884 D109 0.00004 0.00359 0.00000 0.05884 0.05880 0.05884 Item Value Threshold Converged? Maximum Force 0.011766 0.000450 NO RMS Force 0.002983 0.000300 NO Maximum Displacement 0.076887 0.001800 NO RMS Displacement 0.013319 0.001200 NO Predicted change in Energy=-1.473583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389450 -0.183892 0.025518 2 1 0 2.304794 0.373981 0.067798 3 1 0 1.465277 -1.251536 0.039044 4 6 0 -1.041958 -0.214797 0.031797 5 1 0 -1.086261 -1.284206 0.039059 6 1 0 -1.972022 0.316696 0.075535 7 1 0 0.150951 1.526967 0.120583 8 6 0 0.165166 0.452115 0.084857 9 6 0 -1.105545 -0.456609 -2.126980 10 1 0 -2.028847 -1.002108 -2.150342 11 1 0 -1.167064 0.611535 -2.167642 12 6 0 1.325457 -0.457043 -2.131993 13 1 0 1.384485 0.610813 -2.175445 14 1 0 2.247743 -1.002852 -2.161549 15 1 0 0.109273 -2.185154 -2.166660 16 6 0 0.109337 -1.109561 -2.165593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072784 0.000000 3 H 1.070419 1.829734 0.000000 4 C 2.431612 3.398338 2.713136 0.000000 5 H 2.709247 3.774873 2.551747 1.070351 0.000000 6 H 3.398910 4.277207 3.778321 1.072109 1.829970 7 H 2.114228 2.443605 3.074766 2.112973 3.072464 8 C 1.380905 2.141122 2.143552 1.380121 2.140789 9 C 3.306451 4.139727 3.454373 2.173208 2.318838 10 H 4.133836 5.059072 4.130923 2.521020 2.400318 11 H 3.460986 4.136112 3.907649 2.352873 2.910308 12 C 2.175675 2.547309 2.316068 3.216415 3.348738 13 H 2.340046 2.436225 2.894622 3.382480 3.820956 14 H 2.488096 2.620860 2.348767 4.031616 4.004674 15 H 3.232576 4.045033 2.752366 3.168731 2.665746 16 C 2.701207 3.465395 2.592134 2.637159 2.514049 6 7 8 9 10 6 H 0.000000 7 H 2.444136 0.000000 8 C 2.141495 1.075540 0.000000 9 C 2.489950 3.250368 2.707897 0.000000 10 H 2.587856 4.037925 3.453198 1.072661 0.000000 11 H 2.401402 2.794844 2.621833 1.070687 1.829430 12 C 4.042922 3.223331 2.662193 2.431007 3.398351 13 H 4.052105 2.762732 2.573109 2.709610 3.775312 14 H 4.955015 4.000581 3.391223 3.397664 4.276605 15 H 3.952022 4.360397 3.468089 2.113108 2.443649 16 C 3.374747 3.489930 2.739795 1.379773 2.140936 11 12 13 14 15 11 H 0.000000 12 C 2.712157 0.000000 13 H 2.551561 1.070368 0.000000 14 H 3.777194 1.072097 1.830115 0.000000 15 H 3.074168 2.113450 3.073056 2.443547 0.000000 16 C 2.142750 1.380528 2.141445 2.141071 1.075594 16 16 C 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 1.517494 0.597431 -0.268449 2 1 0 2.170908 1.286493 0.230659 3 1 0 1.214519 0.843810 -1.265093 4 6 0 0.354424 -1.537867 -0.290949 5 1 0 -0.011458 -1.394031 -1.286485 6 1 0 0.121424 -2.467495 0.189594 7 1 0 1.566229 -0.831292 1.289220 8 6 0 1.191363 -0.615995 0.304381 9 6 0 -1.516387 -0.594497 0.286075 10 1 0 -2.154100 -1.301097 -0.208536 11 1 0 -1.228572 -0.816350 1.293207 12 6 0 -0.362754 1.545334 0.279008 13 1 0 -0.019894 1.430763 1.286484 14 1 0 -0.126584 2.464324 -0.220065 15 1 0 -1.537016 0.791922 -1.308491 16 6 0 -1.183382 0.604419 -0.310148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5247535 3.9744427 2.4487050 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 231.1712635106 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) = -231.591363282 A.U. after 14 cycles Convg = 0.6131D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011010087 0.000249738 -0.029443682 2 1 0.000146145 -0.000997560 0.004649830 3 1 0.000925710 0.001286949 0.018734846 4 6 0.005709440 0.001591181 -0.028702542 5 1 -0.001400540 0.001360642 0.019199559 6 1 -0.000385687 -0.000815530 0.007657281 7 1 0.000161755 0.000263212 -0.001224104 8 6 -0.000474892 -0.001768388 0.045207615 9 6 0.010067291 -0.000040462 0.030756706 10 1 -0.000116432 0.000735777 -0.005730374 11 1 -0.000711138 -0.001438180 -0.016883444 12 6 -0.006898209 -0.000561391 0.027913447 13 1 0.001044274 -0.001560732 -0.017691044 14 1 0.000372799 0.000721495 -0.007521741 15 1 -0.000142608 -0.000258533 0.001085246 16 6 0.002712180 0.001231783 -0.048007600 ------------------------------------------------------------------- Cartesian Forces: Max 0.048007600 RMS 0.014133215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006338489 RMS 0.001950034 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 --- -0.02405 0.00243 0.00603 0.00622 0.00788 Eigenvalues --- 0.00823 0.00891 0.00999 0.01133 0.01204 Eigenvalues --- 0.01233 0.01263 0.01271 0.01326 0.01344 Eigenvalues --- 0.01538 0.01629 0.01861 0.02011 0.02122 Eigenvalues --- 0.03083 0.03392 0.03607 0.04419 0.05715 Eigenvalues --- 0.06404 0.06435 0.07688 0.19135 0.23707 Eigenvalues --- 0.24137 0.26600 0.26931 0.28914 0.29265 Eigenvalues --- 0.29496 0.31694 0.32071 0.32288 0.33778 Eigenvalues --- 0.39048 0.39120 Eigenvectors required to have negative eigenvalues: R14 R4 R8 R15 R20 1 0.29742 -0.29422 -0.21035 0.20438 0.18577 R6 D7 D94 D108 D30 1 -0.18501 -0.13107 -0.12769 0.12584 0.12578 RFO step: Lambda0=4.468121658D-06 Lambda=-2.11287860D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.01244672 RMS(Int)= 0.00058289 Iteration 2 RMS(Cart)= 0.00031762 RMS(Int)= 0.00047833 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00047833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02727 -0.00014 0.00000 0.00101 0.00121 2.02848 R2 2.02280 -0.00175 0.00000 -0.00210 -0.00136 2.02144 R3 2.60953 -0.00484 0.00000 -0.00419 -0.00404 2.60550 R4 4.11143 -0.00122 0.00000 -0.05125 -0.05126 4.06017 R5 4.42205 0.00182 0.00000 0.03420 0.03399 4.45604 R6 4.70182 0.00177 0.00000 0.00927 0.00903 4.71085 R7 5.10454 -0.00145 0.00000 -0.00337 -0.00375 5.10079 R8 4.81372 0.00030 0.00000 -0.01983 -0.02010 4.79362 R9 4.37674 0.00251 0.00000 0.04537 0.04510 4.42183 R10 4.89842 0.00340 0.00000 0.07537 0.07591 4.97433 R11 2.02267 -0.00171 0.00000 -0.00213 -0.00160 2.02107 R12 2.02599 -0.00044 0.00000 0.00061 0.00080 2.02680 R13 2.60805 -0.00410 0.00000 -0.00400 -0.00415 2.60390 R14 4.10677 -0.00140 0.00000 -0.04690 -0.04690 4.05987 R15 4.76404 0.00048 0.00000 -0.00839 -0.00871 4.75532 R16 4.44629 0.00174 0.00000 0.03289 0.03277 4.47905 R17 4.98351 0.00106 0.00000 0.03174 0.03147 5.01498 R18 4.38197 0.00209 0.00000 0.04271 0.04240 4.42437 R19 4.75086 0.00554 0.00000 0.10866 0.10899 4.85985 R20 4.70532 0.00178 0.00000 0.01292 0.01268 4.71801 R21 2.03248 0.00022 0.00000 -0.00026 -0.00026 2.03221 R22 5.11718 -0.00148 0.00000 -0.00561 -0.00584 5.11134 R23 4.95455 0.00287 0.00000 0.06216 0.06264 5.01719 R24 5.03081 0.00050 0.00000 0.02277 0.02253 5.05335 R25 4.86247 0.00457 0.00000 0.09464 0.09489 4.95736 R26 5.17746 0.00478 0.00000 0.07621 0.07622 5.25368 R27 2.02704 -0.00010 0.00000 0.00089 0.00109 2.02813 R28 2.02331 -0.00152 0.00000 -0.00193 -0.00136 2.02194 R29 2.60739 -0.00448 0.00000 -0.00419 -0.00391 2.60348 R30 2.02270 -0.00168 0.00000 -0.00215 -0.00165 2.02106 R31 2.02597 -0.00051 0.00000 0.00067 0.00085 2.02683 R32 2.60882 -0.00497 0.00000 -0.00432 -0.00441 2.60441 R33 2.03258 0.00026 0.00000 -0.00025 -0.00025 2.03233 A1 2.04624 -0.00118 0.00000 -0.00356 -0.00511 2.04113 A2 2.11211 -0.00110 0.00000 -0.00477 -0.00595 2.10617 A3 1.43263 0.00080 0.00000 0.01882 0.01891 1.45154 A4 1.48216 0.00088 0.00000 0.01044 0.01057 1.49272 A5 2.23259 -0.00015 0.00000 0.01359 0.01331 2.24590 A6 2.11957 0.00174 0.00000 -0.00229 -0.00497 2.11460 A7 1.92919 0.00157 0.00000 0.04640 0.04631 1.97550 A8 1.22215 0.00194 0.00000 0.05030 0.05047 1.27262 A9 2.08887 0.00171 0.00000 0.03092 0.03099 2.11986 A10 0.77524 -0.00101 0.00000 -0.00446 -0.00471 0.77053 A11 0.86640 -0.00096 0.00000 -0.00394 -0.00437 0.86203 A12 0.84686 -0.00131 0.00000 -0.00213 -0.00240 0.84447 A13 2.04781 -0.00088 0.00000 -0.00236 -0.00421 2.04360 A14 2.11618 0.00121 0.00000 -0.00345 -0.00551 2.11067 A15 1.24258 0.00174 0.00000 0.04440 0.04468 1.28726 A16 1.93375 0.00150 0.00000 0.04266 0.04260 1.97634 A17 2.11489 -0.00083 0.00000 -0.00357 -0.00479 2.11010 A18 1.42077 0.00167 0.00000 0.02494 0.02515 1.44592 A19 1.38768 0.00166 0.00000 0.03407 0.03412 1.42180 A20 2.19065 0.00060 0.00000 0.02523 0.02506 2.21571 A21 2.12537 0.00095 0.00000 0.01810 0.01816 2.14354 A22 0.76661 -0.00080 0.00000 -0.00243 -0.00265 0.76396 A23 0.85490 -0.00132 0.00000 -0.00430 -0.00451 0.85039 A24 0.88080 -0.00109 0.00000 -0.00829 -0.00865 0.87215 A25 2.15464 -0.00174 0.00000 -0.01181 -0.01296 2.14168 A26 2.06397 0.00087 0.00000 0.00455 0.00427 2.06824 A27 1.79915 -0.00287 0.00000 -0.03185 -0.03215 1.76700 A28 2.02816 -0.00309 0.00000 -0.04333 -0.04359 1.98457 A29 2.06307 0.00069 0.00000 0.00417 0.00400 2.06707 A30 1.75602 -0.00224 0.00000 -0.01973 -0.01993 1.73609 A31 1.99380 -0.00262 0.00000 -0.03226 -0.03246 1.96134 A32 1.93510 0.00016 0.00000 -0.00077 -0.00077 1.93433 A33 1.53184 0.00046 0.00000 0.00084 0.00102 1.53286 A34 1.95488 0.00003 0.00000 -0.00403 -0.00405 1.95083 A35 1.54460 0.00052 0.00000 -0.00008 0.00010 1.54470 A36 2.21011 -0.00071 0.00000 -0.01044 -0.01048 2.19963 A37 0.93943 -0.00219 0.00000 -0.00653 -0.00679 0.93263 A38 1.07646 -0.00240 0.00000 -0.01641 -0.01662 1.05984 A39 1.07789 -0.00231 0.00000 -0.01628 -0.01650 1.06140 A40 1.02669 -0.00243 0.00000 -0.02634 -0.02634 1.00035 A41 0.82115 -0.00143 0.00000 -0.01371 -0.01397 0.80718 A42 0.82749 -0.00178 0.00000 -0.01670 -0.01685 0.81064 A43 0.77769 -0.00101 0.00000 -0.00536 -0.00561 0.77208 A44 0.86700 -0.00083 0.00000 -0.00411 -0.00456 0.86244 A45 1.41618 0.00098 0.00000 0.02216 0.02229 1.43847 A46 1.97361 0.00127 0.00000 0.03764 0.03752 2.01113 A47 0.84539 -0.00109 0.00000 -0.00191 -0.00217 0.84321 A48 1.44816 0.00103 0.00000 0.01505 0.01517 1.46333 A49 1.27005 0.00164 0.00000 0.04232 0.04246 1.31251 A50 2.06932 0.00190 0.00000 0.03242 0.03248 2.10180 A51 2.20479 0.00022 0.00000 0.01796 0.01770 2.22249 A52 2.04548 -0.00122 0.00000 -0.00340 -0.00488 2.04060 A53 2.11370 -0.00093 0.00000 -0.00406 -0.00534 2.10836 A54 2.11956 0.00163 0.00000 -0.00212 -0.00456 2.11501 A55 0.76585 -0.00087 0.00000 -0.00167 -0.00194 0.76390 A56 0.84603 -0.00135 0.00000 -0.00254 -0.00277 0.84326 A57 1.25390 0.00152 0.00000 0.04263 0.04288 1.29678 A58 1.42948 0.00160 0.00000 0.02399 0.02420 1.45368 A59 2.11051 0.00114 0.00000 0.02217 0.02222 2.13273 A60 0.88005 -0.00117 0.00000 -0.00807 -0.00849 0.87156 A61 1.95730 0.00116 0.00000 0.04041 0.04028 1.99758 A62 1.36869 0.00164 0.00000 0.03511 0.03523 1.40392 A63 2.17944 0.00052 0.00000 0.02634 0.02616 2.20560 A64 2.04806 -0.00096 0.00000 -0.00272 -0.00446 2.04359 A65 2.11664 0.00137 0.00000 -0.00311 -0.00524 2.11140 A66 2.11357 -0.00092 0.00000 -0.00427 -0.00560 2.10797 A67 0.94558 -0.00218 0.00000 -0.00757 -0.00783 0.93775 A68 1.09037 -0.00250 0.00000 -0.01849 -0.01869 1.07169 A69 1.80534 -0.00299 0.00000 -0.03299 -0.03323 1.77211 A70 1.92146 0.00021 0.00000 0.00129 0.00123 1.92269 A71 1.09085 -0.00244 0.00000 -0.01914 -0.01933 1.07152 A72 1.04618 -0.00264 0.00000 -0.03048 -0.03038 1.01580 A73 0.82570 -0.00158 0.00000 -0.01496 -0.01523 0.81047 A74 2.05184 -0.00341 0.00000 -0.04690 -0.04715 2.00469 A75 1.51687 0.00054 0.00000 0.00247 0.00271 1.51958 A76 1.77616 -0.00223 0.00000 -0.02377 -0.02392 1.75224 A77 1.91781 0.00012 0.00000 -0.00021 -0.00027 1.91754 A78 0.83521 -0.00175 0.00000 -0.01797 -0.01808 0.81713 A79 2.01576 -0.00269 0.00000 -0.03701 -0.03716 1.97860 A80 1.50212 0.00066 0.00000 0.00418 0.00436 1.50648 A81 2.17829 -0.00057 0.00000 -0.00701 -0.00706 2.17123 A82 2.15469 -0.00168 0.00000 -0.01192 -0.01312 2.14157 A83 2.06372 0.00079 0.00000 0.00420 0.00390 2.06763 A84 2.06319 0.00071 0.00000 0.00445 0.00425 2.06744 D1 3.13894 -0.00035 0.00000 -0.00379 -0.00362 3.13532 D2 0.05732 0.00295 0.00000 0.05777 0.05771 0.11503 D3 2.19879 0.00145 0.00000 0.03450 0.03443 2.23322 D4 1.84506 0.00206 0.00000 0.03314 0.03326 1.87833 D5 -0.11574 -0.00634 0.00000 -0.11785 -0.11748 -0.23322 D6 3.08583 -0.00303 0.00000 -0.05629 -0.05615 3.02968 D7 -1.05589 -0.00454 0.00000 -0.07956 -0.07943 -1.13532 D8 -1.40961 -0.00393 0.00000 -0.08092 -0.08060 -1.49021 D9 1.34242 -0.00205 0.00000 -0.03780 -0.03739 1.30503 D10 -1.73919 0.00126 0.00000 0.02376 0.02393 -1.71526 D11 0.40228 -0.00025 0.00000 0.00050 0.00065 0.40293 D12 0.04855 0.00036 0.00000 -0.00087 -0.00051 0.04804 D13 -2.52774 -0.00065 0.00000 -0.00980 -0.00981 -2.53755 D14 -2.98790 -0.00078 0.00000 -0.01226 -0.01209 -2.99999 D15 -2.06102 -0.00098 0.00000 -0.02219 -0.02213 -2.08316 D16 2.00103 -0.00014 0.00000 -0.00687 -0.00677 1.99426 D17 -2.05672 -0.00046 0.00000 -0.00103 -0.00120 -2.05793 D18 -2.51687 -0.00059 0.00000 -0.00349 -0.00349 -2.52036 D19 -1.59000 -0.00080 0.00000 -0.01342 -0.01353 -1.60353 D20 2.47205 0.00005 0.00000 0.00190 0.00184 2.47389 D21 -3.10414 -0.00016 0.00000 0.00219 0.00203 -3.10211 D22 2.71889 -0.00029 0.00000 -0.00027 -0.00025 2.71864 D23 -2.63742 -0.00050 0.00000 -0.01020 -0.01029 -2.64771 D24 1.42463 0.00035 0.00000 0.00513 0.00507 1.42971 D25 -1.98913 -0.00024 0.00000 -0.01624 -0.01596 -2.00509 D26 0.10833 0.00612 0.00000 0.11341 0.11307 0.22140 D27 -3.09322 0.00282 0.00000 0.05190 0.05179 -3.04142 D28 1.05693 0.00408 0.00000 0.06951 0.06954 1.12646 D29 1.40878 0.00346 0.00000 0.07040 0.07018 1.47896 D30 -3.13561 0.00023 0.00000 0.00238 0.00219 -3.13342 D31 -0.05397 -0.00307 0.00000 -0.05914 -0.05909 -0.11305 D32 -2.18701 -0.00181 0.00000 -0.04153 -0.04134 -2.22836 D33 -1.83515 -0.00243 0.00000 -0.04064 -0.04071 -1.87586 D34 -1.39473 0.00261 0.00000 0.04720 0.04698 -1.34776 D35 1.68691 -0.00069 0.00000 -0.01432 -0.01430 1.67261 D36 -0.44613 0.00057 0.00000 0.00329 0.00344 -0.44269 D37 -0.09428 -0.00006 0.00000 0.00418 0.00408 -0.09020 D38 2.55084 0.00045 0.00000 0.00627 0.00616 2.55700 D39 2.99711 0.00079 0.00000 0.01287 0.01252 3.00963 D40 2.11186 0.00057 0.00000 0.01538 0.01529 2.12715 D41 -1.97092 0.00014 0.00000 0.00630 0.00611 -1.96482 D42 3.07813 0.00018 0.00000 -0.00099 -0.00080 3.07733 D43 -2.75879 0.00051 0.00000 0.00561 0.00556 -2.75323 D44 2.63915 0.00029 0.00000 0.00811 0.00833 2.64748 D45 -1.44364 -0.00014 0.00000 -0.00097 -0.00085 -1.44449 D46 2.05402 0.00015 0.00000 -0.00376 -0.00356 2.05046 D47 2.50029 0.00049 0.00000 0.00284 0.00279 2.50308 D48 1.61505 0.00027 0.00000 0.00535 0.00556 1.62061 D49 -2.46774 -0.00016 0.00000 -0.00373 -0.00362 -2.47136 D50 1.99801 0.00081 0.00000 0.01796 0.01815 2.01615 D51 1.59084 0.00071 0.00000 0.01335 0.01337 1.60420 D52 2.64210 0.00024 0.00000 0.00886 0.00887 2.65097 D53 2.09660 0.00076 0.00000 0.01905 0.01897 2.11557 D54 -2.46700 -0.00002 0.00000 -0.00255 -0.00248 -2.46949 D55 -1.41574 -0.00049 0.00000 -0.00703 -0.00698 -1.42272 D56 -1.96124 0.00004 0.00000 0.00316 0.00312 -1.95811 D57 2.02565 0.00055 0.00000 0.00351 0.00367 2.02932 D58 3.07691 0.00009 0.00000 -0.00098 -0.00083 3.07608 D59 2.53142 0.00061 0.00000 0.00921 0.00927 2.54069 D60 2.48504 0.00070 0.00000 0.00566 0.00567 2.49072 D61 -2.74688 0.00023 0.00000 0.00117 0.00118 -2.74570 D62 2.99081 0.00075 0.00000 0.01136 0.01128 3.00209 D63 0.99213 -0.00059 0.00000 -0.02734 -0.02692 0.96522 D64 -2.65144 -0.00036 0.00000 -0.00761 -0.00774 -2.65918 D65 -1.62416 -0.00036 0.00000 -0.00455 -0.00472 -1.62889 D66 -2.08991 -0.00061 0.00000 -0.01488 -0.01477 -2.10468 D67 1.42446 0.00023 0.00000 0.00217 0.00207 1.42653 D68 2.45174 0.00022 0.00000 0.00524 0.00509 2.45682 D69 1.98599 -0.00003 0.00000 -0.00509 -0.00495 1.98104 D70 -3.10639 -0.00019 0.00000 0.00209 0.00197 -3.10441 D71 -2.07911 -0.00020 0.00000 0.00515 0.00499 -2.07412 D72 -2.54485 -0.00045 0.00000 -0.00518 -0.00505 -2.54990 D73 2.72730 -0.00052 0.00000 -0.00329 -0.00326 2.72404 D74 -2.52861 -0.00052 0.00000 -0.00023 -0.00024 -2.52885 D75 -2.99435 -0.00077 0.00000 -0.01056 -0.01028 -3.00464 D76 -1.02942 0.00108 0.00000 0.03356 0.03343 -0.99600 D77 2.40755 0.00057 0.00000 0.00776 0.00769 2.41524 D78 -2.38916 -0.00085 0.00000 -0.01313 -0.01293 -2.40209 D79 -3.12406 -0.00009 0.00000 -0.00157 -0.00157 -3.12563 D80 3.11743 0.00022 0.00000 0.00341 0.00338 3.12081 D81 -1.67928 -0.00120 0.00000 -0.01748 -0.01724 -1.69651 D82 -2.41418 -0.00044 0.00000 -0.00593 -0.00588 -2.42005 D83 1.65175 0.00143 0.00000 0.02012 0.01988 1.67164 D84 3.13823 0.00002 0.00000 -0.00077 -0.00073 3.13750 D85 2.40333 0.00077 0.00000 0.01079 0.01063 2.41396 D86 -0.44743 0.00041 0.00000 0.00186 0.00185 -0.44558 D87 -0.10265 -0.00014 0.00000 0.00542 0.00504 -0.09760 D88 -1.39888 0.00227 0.00000 0.04370 0.04336 -1.35552 D89 1.68110 -0.00117 0.00000 -0.01969 -0.01976 1.66134 D90 -2.18480 -0.00169 0.00000 -0.03844 -0.03831 -2.22310 D91 -1.84001 -0.00224 0.00000 -0.03487 -0.03511 -1.87513 D92 -3.13625 0.00017 0.00000 0.00340 0.00320 -3.13305 D93 -0.05627 -0.00327 0.00000 -0.05998 -0.05992 -0.11618 D94 1.06084 0.00442 0.00000 0.07358 0.07354 1.13438 D95 1.40562 0.00388 0.00000 0.07715 0.07673 1.48235 D96 0.10939 0.00628 0.00000 0.11542 0.11504 0.22443 D97 -3.09382 0.00284 0.00000 0.05203 0.05193 -3.04189 D98 0.41892 -0.00048 0.00000 -0.00163 -0.00178 0.41714 D99 0.05877 0.00019 0.00000 -0.00144 -0.00136 0.05740 D100 1.39761 -0.00281 0.00000 -0.04952 -0.04925 1.34836 D101 -1.68239 0.00063 0.00000 0.01386 0.01387 -1.66851 D102 -1.09069 -0.00388 0.00000 -0.06790 -0.06795 -1.15864 D103 -1.45084 -0.00321 0.00000 -0.06771 -0.06754 -1.51838 D104 -0.11200 -0.00621 0.00000 -0.11579 -0.11542 -0.22742 D105 3.09119 -0.00277 0.00000 -0.05241 -0.05230 3.03889 D106 2.16015 0.00188 0.00000 0.04400 0.04377 2.20392 D107 1.80000 0.00255 0.00000 0.04418 0.04418 1.84418 D108 3.13884 -0.00044 0.00000 -0.00389 -0.00370 3.13514 D109 0.05884 0.00299 0.00000 0.05948 0.05942 0.11826 Item Value Threshold Converged? Maximum Force 0.006338 0.000450 NO RMS Force 0.001950 0.000300 NO Maximum Displacement 0.078646 0.001800 NO RMS Displacement 0.012542 0.001200 NO Predicted change in Energy=-1.144317D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.377650 -0.185677 0.008428 2 1 0 2.294853 0.368405 0.071498 3 1 0 1.449226 -1.250896 0.075075 4 6 0 -1.041430 -0.213397 0.023617 5 1 0 -1.082088 -1.280606 0.080676 6 1 0 -1.971747 0.315378 0.095972 7 1 0 0.147774 1.529865 0.138328 8 6 0 0.160694 0.455028 0.106005 9 6 0 -1.093906 -0.455678 -2.110426 10 1 0 -2.018608 -0.998324 -2.158430 11 1 0 -1.152171 0.609228 -2.196503 12 6 0 1.324577 -0.456446 -2.122332 13 1 0 1.379294 0.607873 -2.212068 14 1 0 2.247502 -0.999664 -2.181370 15 1 0 0.114132 -2.188099 -2.190968 16 6 0 0.114485 -1.112639 -2.189514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073427 0.000000 3 H 1.069700 1.826810 0.000000 4 C 2.419287 3.386971 2.698596 0.000000 5 H 2.693399 3.758064 2.531495 1.069506 0.000000 6 H 3.387799 4.267000 3.762541 1.072534 1.827264 7 H 2.114841 2.442008 3.070898 2.113369 3.068327 8 C 1.378769 2.136194 2.138095 1.377927 2.134847 9 C 3.266655 4.113829 3.446202 2.148393 2.341276 10 H 4.109773 5.044449 4.132579 2.516409 2.443430 11 H 3.448708 4.133255 3.922677 2.370212 2.960056 12 C 2.148551 2.536673 2.339933 3.203460 3.365192 13 H 2.358034 2.471895 2.948040 3.395980 3.857646 14 H 2.492876 2.636147 2.406638 4.036986 4.035090 15 H 3.231643 4.050927 2.792092 3.184204 2.723023 16 C 2.699221 3.472704 2.632302 2.653813 2.571724 6 7 8 9 10 6 H 0.000000 7 H 2.443183 0.000000 8 C 2.137033 1.075401 0.000000 9 C 2.496663 3.246698 2.704805 0.000000 10 H 2.609662 4.044756 3.462550 1.073239 0.000000 11 H 2.452243 2.826458 2.654983 1.069967 1.826578 12 C 4.047510 3.231236 2.674115 2.418512 3.387007 13 H 4.079471 2.809106 2.623320 2.694103 3.758788 14 H 4.971689 4.023478 3.420962 3.386143 4.266172 15 H 3.981003 4.387484 3.502052 2.113558 2.442376 16 C 3.408085 3.521759 2.780130 1.377702 2.136379 11 12 13 14 15 11 H 0.000000 12 C 2.697303 0.000000 13 H 2.531513 1.069497 0.000000 14 H 3.761189 1.072550 1.827267 0.000000 15 H 3.070602 2.113885 3.068965 2.442077 0.000000 16 C 2.137590 1.378196 2.135513 2.136023 1.075461 16 16 C 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 1.360747 0.862541 -0.265117 2 1 0 1.892215 1.658097 0.221585 3 1 0 1.063816 1.027374 -1.279474 4 6 0 0.627777 -1.442957 -0.284608 5 1 0 0.287491 -1.382085 -1.296706 6 1 0 0.595943 -2.407068 0.184226 7 1 0 1.709314 -0.532085 1.286035 8 6 0 1.303615 -0.393919 0.299726 9 6 0 -1.360765 -0.859458 0.281801 10 1 0 -1.877143 -1.667685 -0.199828 11 1 0 -1.077070 -1.006049 1.303005 12 6 0 -0.635176 1.447629 0.273620 13 1 0 -0.320522 1.409760 1.295080 14 1 0 -0.598938 2.402479 -0.213528 15 1 0 -1.678329 0.502155 -1.303219 16 6 0 -1.295660 0.385348 -0.304952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5562302 3.9666337 2.4521354 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 231.3429141101 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) = -231.602717134 A.U. after 14 cycles Convg = 0.5985D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005792903 -0.000046449 -0.023617413 2 1 0.000196820 -0.001314866 0.003417306 3 1 0.001081694 0.000752367 0.014601098 4 6 0.002096535 0.000959110 -0.023181111 5 1 -0.001501308 0.000648613 0.015035455 6 1 -0.000467250 -0.001017145 0.005713639 7 1 0.000157188 0.000191176 -0.001191531 8 6 -0.000465462 -0.000584186 0.034416244 9 6 0.005222078 -0.000174442 0.024449948 10 1 -0.000164374 0.001051683 -0.004295283 11 1 -0.000876108 -0.000815223 -0.013165615 12 6 -0.002537299 -0.000131667 0.022854455 13 1 0.001197772 -0.000720022 -0.013906443 14 1 0.000516756 0.001018453 -0.005652997 15 1 -0.000104255 -0.000167759 0.000960899 16 6 0.001440117 0.000350355 -0.036438652 ------------------------------------------------------------------- Cartesian Forces: Max 0.036438652 RMS 0.010915697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004862660 RMS 0.001381736 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 --- -0.02400 0.00242 0.00609 0.00667 0.00786 Eigenvalues --- 0.00825 0.00884 0.00998 0.01131 0.01208 Eigenvalues --- 0.01247 0.01260 0.01269 0.01329 0.01344 Eigenvalues --- 0.01534 0.01627 0.01856 0.02008 0.02114 Eigenvalues --- 0.03076 0.03386 0.03600 0.04423 0.05681 Eigenvalues --- 0.06358 0.06392 0.07623 0.19081 0.23671 Eigenvalues --- 0.24091 0.26585 0.26887 0.28881 0.29187 Eigenvalues --- 0.29436 0.31657 0.32044 0.32241 0.33776 Eigenvalues --- 0.39049 0.39117 Eigenvectors required to have negative eigenvalues: R14 R4 R8 R15 R20 1 0.29872 -0.29599 -0.21106 0.20505 0.18635 R6 D7 D94 D30 D108 1 -0.18554 -0.12956 -0.12557 0.12467 0.12455 RFO step: Lambda0=1.647675655D-07 Lambda=-1.52712109D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.01188238 RMS(Int)= 0.00063675 Iteration 2 RMS(Cart)= 0.00033724 RMS(Int)= 0.00051201 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02848 0.00000 0.00000 0.00118 0.00143 2.02991 R2 2.02144 -0.00082 0.00000 0.00066 0.00144 2.02288 R3 2.60550 -0.00169 0.00000 0.00163 0.00170 2.60720 R4 4.06017 -0.00147 0.00000 -0.05764 -0.05780 4.00237 R5 4.45604 0.00139 0.00000 0.03237 0.03220 4.48824 R6 4.71085 0.00088 0.00000 0.00089 0.00060 4.71145 R7 5.10079 -0.00047 0.00000 -0.00599 -0.00645 5.09434 R8 4.79362 -0.00029 0.00000 -0.02706 -0.02738 4.76624 R9 4.42183 0.00184 0.00000 0.04265 0.04247 4.46431 R10 4.97433 0.00308 0.00000 0.07866 0.07930 5.05363 R11 2.02107 -0.00075 0.00000 0.00077 0.00144 2.02251 R12 2.02680 -0.00010 0.00000 0.00135 0.00159 2.02838 R13 2.60390 -0.00131 0.00000 0.00237 0.00221 2.60611 R14 4.05987 -0.00154 0.00000 -0.05777 -0.05792 4.00195 R15 4.75532 -0.00006 0.00000 -0.01796 -0.01835 4.73698 R16 4.47905 0.00129 0.00000 0.02852 0.02847 4.50753 R17 5.01498 0.00113 0.00000 0.02374 0.02339 5.03837 R18 4.42437 0.00164 0.00000 0.03967 0.03939 4.46376 R19 4.85985 0.00456 0.00000 0.11004 0.11044 4.97029 R20 4.71801 0.00091 0.00000 0.00129 0.00100 4.71900 R21 2.03221 0.00015 0.00000 -0.00020 -0.00020 2.03202 R22 5.11134 -0.00058 0.00000 -0.01018 -0.01053 5.10081 R23 5.01719 0.00258 0.00000 0.06467 0.06527 5.08246 R24 5.05335 0.00079 0.00000 0.01637 0.01607 5.06942 R25 4.95736 0.00387 0.00000 0.09434 0.09469 5.05204 R26 5.25368 0.00350 0.00000 0.06730 0.06739 5.32107 R27 2.02813 0.00001 0.00000 0.00116 0.00142 2.02955 R28 2.02194 -0.00067 0.00000 0.00069 0.00132 2.02327 R29 2.60348 -0.00162 0.00000 0.00217 0.00238 2.60586 R30 2.02106 -0.00071 0.00000 0.00074 0.00131 2.02236 R31 2.02683 -0.00012 0.00000 0.00141 0.00163 2.02846 R32 2.60441 -0.00169 0.00000 0.00184 0.00171 2.60612 R33 2.03233 0.00017 0.00000 -0.00021 -0.00021 2.03212 A1 2.04113 -0.00072 0.00000 -0.00804 -0.00965 2.03148 A2 2.10617 -0.00061 0.00000 -0.00501 -0.00613 2.10003 A3 1.45154 0.00068 0.00000 0.01786 0.01796 1.46950 A4 1.49272 0.00053 0.00000 0.00954 0.00966 1.50239 A5 2.24590 0.00023 0.00000 0.01420 0.01394 2.25984 A6 2.11460 0.00046 0.00000 -0.00828 -0.01093 2.10368 A7 1.97550 0.00154 0.00000 0.04839 0.04840 2.02390 A8 1.27262 0.00178 0.00000 0.05149 0.05176 1.32438 A9 2.11986 0.00131 0.00000 0.03017 0.03027 2.15012 A10 0.77053 -0.00052 0.00000 -0.00402 -0.00430 0.76623 A11 0.86203 -0.00044 0.00000 -0.00283 -0.00328 0.85875 A12 0.84447 -0.00051 0.00000 -0.00005 -0.00030 0.84417 A13 2.04360 -0.00060 0.00000 -0.00755 -0.00961 2.03399 A14 2.11067 0.00026 0.00000 -0.00787 -0.01010 2.10057 A15 1.28726 0.00163 0.00000 0.04740 0.04774 1.33500 A16 1.97634 0.00147 0.00000 0.04684 0.04683 2.02317 A17 2.11010 -0.00047 0.00000 -0.00491 -0.00616 2.10395 A18 1.44592 0.00116 0.00000 0.02414 0.02436 1.47028 A19 1.42180 0.00133 0.00000 0.03262 0.03272 1.45452 A20 2.21571 0.00076 0.00000 0.02628 0.02612 2.24183 A21 2.14354 0.00073 0.00000 0.01961 0.01968 2.16322 A22 0.76396 -0.00040 0.00000 -0.00165 -0.00192 0.76204 A23 0.85039 -0.00058 0.00000 -0.00163 -0.00186 0.84854 A24 0.87215 -0.00059 0.00000 -0.00655 -0.00697 0.86518 A25 2.14168 -0.00101 0.00000 -0.01141 -0.01258 2.12910 A26 2.06824 0.00041 0.00000 0.00251 0.00219 2.07043 A27 1.76700 -0.00176 0.00000 -0.02868 -0.02898 1.73802 A28 1.98457 -0.00206 0.00000 -0.04021 -0.04052 1.94405 A29 2.06707 0.00033 0.00000 0.00243 0.00223 2.06930 A30 1.73609 -0.00126 0.00000 -0.01837 -0.01860 1.71749 A31 1.96134 -0.00165 0.00000 -0.03077 -0.03104 1.93029 A32 1.93433 0.00004 0.00000 -0.00279 -0.00278 1.93155 A33 1.53286 0.00023 0.00000 -0.00127 -0.00105 1.53182 A34 1.95083 -0.00009 0.00000 -0.00601 -0.00602 1.94480 A35 1.54470 0.00022 0.00000 -0.00236 -0.00214 1.54256 A36 2.19963 -0.00049 0.00000 -0.01206 -0.01212 2.18751 A37 0.93263 -0.00092 0.00000 -0.00292 -0.00321 0.92942 A38 1.05984 -0.00118 0.00000 -0.01245 -0.01274 1.04710 A39 1.06140 -0.00116 0.00000 -0.01281 -0.01310 1.04830 A40 1.00035 -0.00134 0.00000 -0.02225 -0.02235 0.97800 A41 0.80718 -0.00084 0.00000 -0.01239 -0.01272 0.79446 A42 0.81064 -0.00099 0.00000 -0.01458 -0.01482 0.79582 A43 0.77208 -0.00054 0.00000 -0.00444 -0.00475 0.76732 A44 0.86244 -0.00039 0.00000 -0.00263 -0.00311 0.85932 A45 1.43847 0.00083 0.00000 0.02204 0.02221 1.46068 A46 2.01113 0.00125 0.00000 0.04086 0.04081 2.05194 A47 0.84321 -0.00041 0.00000 0.00052 0.00027 0.84348 A48 1.46333 0.00069 0.00000 0.01517 0.01529 1.47862 A49 1.31251 0.00151 0.00000 0.04422 0.04447 1.35698 A50 2.10180 0.00145 0.00000 0.03301 0.03309 2.13489 A51 2.22249 0.00049 0.00000 0.01992 0.01969 2.24219 A52 2.04060 -0.00075 0.00000 -0.00748 -0.00914 2.03145 A53 2.10836 -0.00053 0.00000 -0.00494 -0.00628 2.10208 A54 2.11501 0.00044 0.00000 -0.00811 -0.01063 2.10437 A55 0.76390 -0.00043 0.00000 -0.00147 -0.00177 0.76213 A56 0.84326 -0.00055 0.00000 -0.00026 -0.00047 0.84279 A57 1.29678 0.00147 0.00000 0.04427 0.04456 1.34134 A58 1.45368 0.00110 0.00000 0.02261 0.02280 1.47649 A59 2.13273 0.00089 0.00000 0.02276 0.02284 2.15557 A60 0.87156 -0.00063 0.00000 -0.00673 -0.00719 0.86437 A61 1.99758 0.00123 0.00000 0.04254 0.04245 2.04003 A62 1.40392 0.00135 0.00000 0.03357 0.03373 1.43764 A63 2.20560 0.00075 0.00000 0.02669 0.02653 2.23214 A64 2.04359 -0.00064 0.00000 -0.00794 -0.00979 2.03381 A65 2.11140 0.00033 0.00000 -0.00764 -0.00981 2.10159 A66 2.10797 -0.00051 0.00000 -0.00508 -0.00638 2.10160 A67 0.93775 -0.00092 0.00000 -0.00406 -0.00435 0.93340 A68 1.07169 -0.00126 0.00000 -0.01490 -0.01519 1.05649 A69 1.77211 -0.00183 0.00000 -0.03075 -0.03100 1.74111 A70 1.92269 0.00009 0.00000 -0.00021 -0.00027 1.92242 A71 1.07152 -0.00125 0.00000 -0.01546 -0.01574 1.05578 A72 1.01580 -0.00150 0.00000 -0.02633 -0.02635 0.98945 A73 0.81047 -0.00092 0.00000 -0.01365 -0.01398 0.79650 A74 2.00469 -0.00227 0.00000 -0.04484 -0.04513 1.95956 A75 1.51958 0.00031 0.00000 0.00129 0.00155 1.52113 A76 1.75224 -0.00131 0.00000 -0.02158 -0.02176 1.73049 A77 1.91754 0.00002 0.00000 -0.00149 -0.00155 1.91599 A78 0.81713 -0.00100 0.00000 -0.01575 -0.01598 0.80116 A79 1.97860 -0.00176 0.00000 -0.03483 -0.03507 1.94353 A80 1.50648 0.00036 0.00000 0.00260 0.00283 1.50931 A81 2.17123 -0.00035 0.00000 -0.00776 -0.00784 2.16340 A82 2.14157 -0.00097 0.00000 -0.01143 -0.01266 2.12891 A83 2.06763 0.00036 0.00000 0.00207 0.00176 2.06939 A84 2.06744 0.00033 0.00000 0.00257 0.00235 2.06979 D1 3.13532 -0.00021 0.00000 -0.00469 -0.00454 3.13078 D2 0.11503 0.00233 0.00000 0.05814 0.05803 0.17306 D3 2.23322 0.00128 0.00000 0.03430 0.03420 2.26742 D4 1.87833 0.00153 0.00000 0.03224 0.03238 1.91071 D5 -0.23322 -0.00486 0.00000 -0.11777 -0.11719 -0.35041 D6 3.02968 -0.00232 0.00000 -0.05494 -0.05462 2.97506 D7 -1.13532 -0.00338 0.00000 -0.07878 -0.07845 -1.21377 D8 -1.49021 -0.00312 0.00000 -0.08084 -0.08027 -1.57048 D9 1.30503 -0.00149 0.00000 -0.03756 -0.03719 1.26784 D10 -1.71526 0.00105 0.00000 0.02527 0.02538 -1.68988 D11 0.40293 0.00000 0.00000 0.00143 0.00155 0.40448 D12 0.04804 0.00025 0.00000 -0.00063 -0.00027 0.04777 D13 -2.53755 -0.00046 0.00000 -0.00926 -0.00925 -2.54680 D14 -2.99999 -0.00049 0.00000 -0.01118 -0.01093 -3.01092 D15 -2.08316 -0.00084 0.00000 -0.02284 -0.02277 -2.10592 D16 1.99426 -0.00020 0.00000 -0.00654 -0.00643 1.98783 D17 -2.05793 -0.00028 0.00000 -0.00223 -0.00246 -2.06038 D18 -2.52036 -0.00031 0.00000 -0.00415 -0.00414 -2.52450 D19 -1.60353 -0.00065 0.00000 -0.01581 -0.01597 -1.61951 D20 2.47389 -0.00001 0.00000 0.00048 0.00036 2.47425 D21 -3.10211 -0.00001 0.00000 0.00195 0.00178 -3.10033 D22 2.71864 -0.00004 0.00000 0.00003 0.00010 2.71874 D23 -2.64771 -0.00039 0.00000 -0.01163 -0.01174 -2.65945 D24 1.42971 0.00025 0.00000 0.00467 0.00460 1.43431 D25 -2.00509 -0.00033 0.00000 -0.01372 -0.01342 -2.01851 D26 0.22140 0.00472 0.00000 0.11595 0.11547 0.33687 D27 -3.04142 0.00218 0.00000 0.05316 0.05293 -2.98849 D28 1.12646 0.00305 0.00000 0.07290 0.07278 1.19924 D29 1.47896 0.00278 0.00000 0.07428 0.07386 1.55282 D30 -3.13342 0.00012 0.00000 0.00128 0.00115 -3.13227 D31 -0.11305 -0.00241 0.00000 -0.06151 -0.06138 -0.17444 D32 -2.22836 -0.00155 0.00000 -0.04177 -0.04154 -2.26989 D33 -1.87586 -0.00181 0.00000 -0.04039 -0.04045 -1.91631 D34 -1.34776 0.00194 0.00000 0.04617 0.04596 -1.30180 D35 1.67261 -0.00059 0.00000 -0.01662 -0.01658 1.65603 D36 -0.44269 0.00027 0.00000 0.00312 0.00327 -0.43943 D37 -0.09020 0.00000 0.00000 0.00449 0.00435 -0.08585 D38 2.55700 0.00030 0.00000 0.00531 0.00519 2.56219 D39 3.00963 0.00046 0.00000 0.01059 0.01018 3.01980 D40 2.12715 0.00054 0.00000 0.01527 0.01517 2.14232 D41 -1.96482 0.00019 0.00000 0.00514 0.00493 -1.95989 D42 3.07733 0.00004 0.00000 -0.00033 -0.00013 3.07720 D43 -2.75323 0.00020 0.00000 0.00495 0.00486 -2.74837 D44 2.64748 0.00029 0.00000 0.00963 0.00986 2.65734 D45 -1.44449 -0.00007 0.00000 -0.00050 -0.00039 -1.44488 D46 2.05046 0.00004 0.00000 -0.00214 -0.00188 2.04858 D47 2.50308 0.00020 0.00000 0.00314 0.00312 2.50620 D48 1.62061 0.00028 0.00000 0.00782 0.00811 1.62872 D49 -2.47136 -0.00007 0.00000 -0.00231 -0.00214 -2.47350 D50 2.01615 0.00066 0.00000 0.01533 0.01554 2.03169 D51 1.60420 0.00060 0.00000 0.01482 0.01493 1.61913 D52 2.65097 0.00023 0.00000 0.00966 0.00970 2.66067 D53 2.11557 0.00068 0.00000 0.01869 0.01863 2.13420 D54 -2.46949 0.00002 0.00000 -0.00149 -0.00136 -2.47085 D55 -1.42272 -0.00035 0.00000 -0.00664 -0.00659 -1.42931 D56 -1.95811 0.00010 0.00000 0.00239 0.00233 -1.95578 D57 2.02932 0.00037 0.00000 0.00490 0.00512 2.03444 D58 3.07608 0.00000 0.00000 -0.00025 -0.00011 3.07597 D59 2.54069 0.00045 0.00000 0.00878 0.00881 2.54950 D60 2.49072 0.00040 0.00000 0.00627 0.00630 2.49702 D61 -2.74570 0.00004 0.00000 0.00112 0.00107 -2.74463 D62 3.00209 0.00048 0.00000 0.01015 0.00999 3.01208 D63 0.96522 -0.00069 0.00000 -0.02718 -0.02682 0.93840 D64 -2.65918 -0.00027 0.00000 -0.00889 -0.00901 -2.66819 D65 -1.62889 -0.00031 0.00000 -0.00726 -0.00748 -1.63637 D66 -2.10468 -0.00055 0.00000 -0.01558 -0.01545 -2.12013 D67 1.42653 0.00015 0.00000 0.00249 0.00239 1.42891 D68 2.45682 0.00012 0.00000 0.00412 0.00391 2.46074 D69 1.98104 -0.00013 0.00000 -0.00421 -0.00405 1.97698 D70 -3.10441 0.00001 0.00000 0.00223 0.00211 -3.10231 D71 -2.07412 -0.00002 0.00000 0.00386 0.00363 -2.07048 D72 -2.54990 -0.00027 0.00000 -0.00446 -0.00433 -2.55424 D73 2.72404 -0.00016 0.00000 -0.00230 -0.00222 2.72182 D74 -2.52885 -0.00019 0.00000 -0.00067 -0.00070 -2.52954 D75 -3.00464 -0.00044 0.00000 -0.00899 -0.00866 -3.01330 D76 -0.99600 0.00105 0.00000 0.03223 0.03214 -0.96386 D77 2.41524 0.00030 0.00000 0.00650 0.00640 2.42164 D78 -2.40209 -0.00049 0.00000 -0.01106 -0.01086 -2.41294 D79 -3.12563 -0.00006 0.00000 -0.00158 -0.00157 -3.12720 D80 3.12081 0.00014 0.00000 0.00344 0.00341 3.12422 D81 -1.69651 -0.00064 0.00000 -0.01412 -0.01384 -1.71036 D82 -2.42005 -0.00021 0.00000 -0.00464 -0.00456 -2.42461 D83 1.67164 0.00077 0.00000 0.01670 0.01642 1.68806 D84 3.13750 -0.00002 0.00000 -0.00087 -0.00083 3.13667 D85 2.41396 0.00041 0.00000 0.00862 0.00845 2.42241 D86 -0.44558 0.00014 0.00000 0.00203 0.00204 -0.44354 D87 -0.09760 -0.00007 0.00000 0.00567 0.00529 -0.09231 D88 -1.35552 0.00171 0.00000 0.04394 0.04363 -1.31189 D89 1.66134 -0.00092 0.00000 -0.02020 -0.02021 1.64113 D90 -2.22310 -0.00148 0.00000 -0.03937 -0.03921 -2.26231 D91 -1.87513 -0.00169 0.00000 -0.03572 -0.03595 -1.91108 D92 -3.13305 0.00009 0.00000 0.00254 0.00239 -3.13066 D93 -0.11618 -0.00254 0.00000 -0.06159 -0.06145 -0.17764 D94 1.13438 0.00326 0.00000 0.07534 0.07507 1.20945 D95 1.48235 0.00305 0.00000 0.07898 0.07833 1.56068 D96 0.22443 0.00483 0.00000 0.11725 0.11667 0.34110 D97 -3.04189 0.00220 0.00000 0.05311 0.05283 -2.98906 D98 0.41714 -0.00020 0.00000 -0.00130 -0.00147 0.41567 D99 0.05740 0.00010 0.00000 -0.00195 -0.00183 0.05558 D100 1.34836 -0.00207 0.00000 -0.04925 -0.04900 1.29936 D101 -1.66851 0.00056 0.00000 0.01491 0.01489 -1.65362 D102 -1.15864 -0.00289 0.00000 -0.06893 -0.06884 -1.22748 D103 -1.51838 -0.00260 0.00000 -0.06959 -0.06920 -1.58758 D104 -0.22742 -0.00477 0.00000 -0.11689 -0.11638 -0.34380 D105 3.03889 -0.00214 0.00000 -0.05272 -0.05248 2.98640 D106 2.20392 0.00160 0.00000 0.04340 0.04314 2.24705 D107 1.84418 0.00190 0.00000 0.04275 0.04278 1.88696 D108 3.13514 -0.00027 0.00000 -0.00455 -0.00440 3.13074 D109 0.11826 0.00236 0.00000 0.05961 0.05949 0.17775 Item Value Threshold Converged? Maximum Force 0.004863 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.079126 0.001800 NO RMS Displacement 0.011983 0.001200 NO Predicted change in Energy=-8.514175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369056 -0.188485 -0.009802 2 1 0 2.288010 0.361459 0.073595 3 1 0 1.437013 -1.249914 0.111191 4 6 0 -1.043449 -0.213590 0.012295 5 1 0 -1.081607 -1.277481 0.122548 6 1 0 -1.973487 0.312695 0.113220 7 1 0 0.145106 1.531054 0.152803 8 6 0 0.156772 0.456171 0.125385 9 6 0 -1.085694 -0.453907 -2.091343 10 1 0 -2.011359 -0.993582 -2.164471 11 1 0 -1.141355 0.606888 -2.225291 12 6 0 1.326221 -0.454567 -2.110549 13 1 0 1.377797 0.605474 -2.248223 14 1 0 2.249520 -0.994936 -2.198506 15 1 0 0.118570 -2.189140 -2.213053 16 6 0 0.119121 -1.113789 -2.211811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074183 0.000000 3 H 1.070462 1.822672 0.000000 4 C 2.412737 3.381281 2.690064 0.000000 5 H 2.684991 3.747377 2.518796 1.070269 0.000000 6 H 3.382146 4.261960 3.751435 1.073374 1.823238 7 H 2.116910 2.442594 3.066683 2.115701 3.064899 8 C 1.379670 2.133970 2.133060 1.379094 2.130525 9 C 3.229406 4.090679 3.442213 2.117741 2.362118 10 H 4.088765 5.032858 4.139519 2.506701 2.485055 11 H 3.441391 4.135898 3.943963 2.385280 3.011107 12 C 2.117964 2.522185 2.362409 3.190591 3.385490 13 H 2.375074 2.505767 3.002133 3.412219 3.900607 14 H 2.493191 2.646456 2.461682 4.042497 4.069831 15 H 3.228104 4.054724 2.832410 3.194567 2.779673 16 C 2.695806 3.479011 2.674268 2.666191 2.630166 6 7 8 9 10 6 H 0.000000 7 H 2.444259 0.000000 8 C 2.135119 1.075296 0.000000 9 C 2.497189 3.239002 2.699231 0.000000 10 H 2.625962 4.048938 3.470738 1.073989 0.000000 11 H 2.499526 2.857341 2.689522 1.070667 1.822667 12 C 4.052396 3.234267 2.682621 2.411992 3.381255 13 H 4.110138 2.853270 2.673427 2.686203 3.748383 14 H 4.988763 4.042009 3.447575 3.380510 4.261015 15 H 4.005924 4.408835 3.530924 2.115679 2.443014 16 C 3.437970 3.547855 2.815791 1.378962 2.134394 11 12 13 14 15 11 H 0.000000 12 C 2.688639 0.000000 13 H 2.519256 1.070187 0.000000 14 H 3.750278 1.073413 1.823097 0.000000 15 H 3.066811 2.116051 3.065413 2.442802 0.000000 16 C 2.133006 1.379101 2.131069 2.133753 1.075351 16 16 C 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 1.218625 1.025973 -0.261600 2 1 0 1.659374 1.883094 0.212692 3 1 0 0.954230 1.136269 -1.293016 4 6 0 0.799176 -1.349970 -0.277628 5 1 0 0.505135 -1.342130 -1.306682 6 1 0 0.917385 -2.313653 0.180056 7 1 0 1.775922 -0.308965 1.283932 8 6 0 1.360948 -0.228294 0.295220 9 6 0 -1.218457 -1.023388 0.276743 10 1 0 -1.647276 -1.889456 -0.191758 11 1 0 -0.963940 -1.119368 1.312280 12 6 0 -0.805869 1.353036 0.267766 13 1 0 -0.535897 1.363241 1.303291 14 1 0 -0.918564 2.308754 -0.207753 15 1 0 -1.747618 0.286247 -1.298357 16 6 0 -1.354215 0.221970 -0.299616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5759172 3.9674035 2.4551193 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 231.4030198829 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) = -231.611134457 A.U. after 12 cycles Convg = 0.8119D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003079878 -0.000426737 -0.017022585 2 1 0.000098328 -0.001295154 0.002209518 3 1 0.001216704 0.000763550 0.010184039 4 6 0.000675859 0.000216533 -0.017073421 5 1 -0.001525358 0.000644398 0.010639348 6 1 -0.000307162 -0.000996409 0.003737062 7 1 0.000109763 0.000167933 -0.001104200 8 6 -0.000234237 -0.000227508 0.023965094 9 6 0.002692263 -0.000017292 0.017724840 10 1 -0.000075567 0.001092919 -0.002870697 11 1 -0.001055398 -0.000753699 -0.009186675 12 6 -0.000778285 0.000209170 0.016839530 13 1 0.001259893 -0.000571235 -0.009794400 14 1 0.000378923 0.001065439 -0.003744844 15 1 -0.000040339 -0.000141138 0.000819955 16 6 0.000664491 0.000269230 -0.025322564 ------------------------------------------------------------------- Cartesian Forces: Max 0.025322564 RMS 0.007728752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003391956 RMS 0.000952489 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 --- -0.02392 0.00242 0.00609 0.00708 0.00785 Eigenvalues --- 0.00833 0.00875 0.00997 0.01129 0.01209 Eigenvalues --- 0.01254 0.01258 0.01277 0.01333 0.01355 Eigenvalues --- 0.01528 0.01623 0.01849 0.02005 0.02103 Eigenvalues --- 0.03065 0.03375 0.03589 0.04425 0.05623 Eigenvalues --- 0.06283 0.06324 0.07524 0.18996 0.23606 Eigenvalues --- 0.24014 0.26559 0.26806 0.28819 0.29058 Eigenvalues --- 0.29319 0.31596 0.31997 0.32165 0.33753 Eigenvalues --- 0.39050 0.39114 Eigenvectors required to have negative eigenvalues: R14 R4 R8 R15 R20 1 0.30081 -0.29789 -0.21172 0.20590 0.18708 R6 D7 D30 D94 D108 1 -0.18620 -0.12709 0.12332 -0.12321 0.12305 RFO step: Lambda0=6.429327846D-08 Lambda=-9.58469829D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.01126991 RMS(Int)= 0.00066135 Iteration 2 RMS(Cart)= 0.00034221 RMS(Int)= 0.00052486 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00052486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02991 0.00001 0.00000 0.00122 0.00146 2.03137 R2 2.02288 -0.00044 0.00000 0.00226 0.00309 2.02597 R3 2.60720 -0.00030 0.00000 0.00524 0.00528 2.61248 R4 4.00237 -0.00136 0.00000 -0.06683 -0.06704 3.93533 R5 4.48824 0.00092 0.00000 0.02689 0.02672 4.51496 R6 4.71145 0.00026 0.00000 -0.01157 -0.01185 4.69960 R7 5.09434 -0.00010 0.00000 -0.01026 -0.01075 5.08359 R8 4.76624 -0.00055 0.00000 -0.03761 -0.03790 4.72834 R9 4.46431 0.00118 0.00000 0.03612 0.03591 4.50022 R10 5.05363 0.00244 0.00000 0.08144 0.08207 5.13570 R11 2.02251 -0.00038 0.00000 0.00242 0.00320 2.02572 R12 2.02838 0.00002 0.00000 0.00174 0.00198 2.03036 R13 2.60611 -0.00008 0.00000 0.00570 0.00554 2.61165 R14 4.00195 -0.00141 0.00000 -0.06724 -0.06746 3.93449 R15 4.73698 -0.00036 0.00000 -0.02750 -0.02785 4.70913 R16 4.50753 0.00080 0.00000 0.02122 0.02116 4.52869 R17 5.03837 0.00083 0.00000 0.01508 0.01467 5.05305 R18 4.46376 0.00110 0.00000 0.03481 0.03451 4.49827 R19 4.97029 0.00337 0.00000 0.11062 0.11103 5.08132 R20 4.71900 0.00027 0.00000 -0.01259 -0.01286 4.70614 R21 2.03202 0.00014 0.00000 -0.00002 -0.00002 2.03199 R22 5.10081 -0.00021 0.00000 -0.01474 -0.01514 5.08567 R23 5.08246 0.00204 0.00000 0.06636 0.06696 5.14942 R24 5.06942 0.00062 0.00000 0.00706 0.00673 5.07615 R25 5.05204 0.00287 0.00000 0.09166 0.09204 5.14408 R26 5.32107 0.00233 0.00000 0.05872 0.05888 5.37995 R27 2.02955 0.00002 0.00000 0.00129 0.00155 2.03110 R28 2.02327 -0.00032 0.00000 0.00214 0.00281 2.02608 R29 2.60586 -0.00033 0.00000 0.00553 0.00569 2.61155 R30 2.02236 -0.00031 0.00000 0.00244 0.00309 2.02545 R31 2.02846 0.00001 0.00000 0.00176 0.00199 2.03045 R32 2.60612 -0.00026 0.00000 0.00563 0.00549 2.61161 R33 2.03212 0.00014 0.00000 -0.00003 -0.00003 2.03209 A1 2.03148 -0.00053 0.00000 -0.01380 -0.01543 2.01605 A2 2.10003 -0.00034 0.00000 -0.00643 -0.00747 2.09256 A3 1.46950 0.00048 0.00000 0.01546 0.01558 1.48508 A4 1.50239 0.00030 0.00000 0.00862 0.00873 1.51111 A5 2.25984 0.00030 0.00000 0.01390 0.01367 2.27351 A6 2.10368 -0.00005 0.00000 -0.01132 -0.01387 2.08981 A7 2.02390 0.00123 0.00000 0.04973 0.04975 2.07365 A8 1.32438 0.00138 0.00000 0.05093 0.05122 1.37560 A9 2.15012 0.00090 0.00000 0.03004 0.03014 2.18026 A10 0.76623 -0.00028 0.00000 -0.00353 -0.00385 0.76237 A11 0.85875 -0.00018 0.00000 -0.00158 -0.00204 0.85671 A12 0.84417 -0.00013 0.00000 0.00169 0.00145 0.84562 A13 2.03399 -0.00050 0.00000 -0.01405 -0.01616 2.01784 A14 2.10057 -0.00011 0.00000 -0.01044 -0.01272 2.08785 A15 1.33500 0.00130 0.00000 0.04802 0.04837 1.38337 A16 2.02317 0.00120 0.00000 0.04943 0.04943 2.07260 A17 2.10395 -0.00028 0.00000 -0.00693 -0.00810 2.09585 A18 1.47028 0.00074 0.00000 0.02218 0.02236 1.49263 A19 1.45452 0.00091 0.00000 0.02801 0.02813 1.48265 A20 2.24183 0.00065 0.00000 0.02471 0.02455 2.26638 A21 2.16322 0.00053 0.00000 0.02140 0.02149 2.18471 A22 0.76204 -0.00022 0.00000 -0.00142 -0.00173 0.76032 A23 0.84854 -0.00020 0.00000 0.00020 -0.00003 0.84850 A24 0.86518 -0.00030 0.00000 -0.00479 -0.00522 0.85997 A25 2.12910 -0.00059 0.00000 -0.01171 -0.01293 2.11617 A26 2.07043 0.00017 0.00000 0.00054 0.00013 2.07056 A27 1.73802 -0.00102 0.00000 -0.02654 -0.02684 1.71118 A28 1.94405 -0.00128 0.00000 -0.03718 -0.03752 1.90653 A29 2.06930 0.00013 0.00000 0.00076 0.00049 2.06979 A30 1.71749 -0.00069 0.00000 -0.01748 -0.01775 1.69974 A31 1.93029 -0.00100 0.00000 -0.02929 -0.02962 1.90067 A32 1.93155 -0.00005 0.00000 -0.00575 -0.00575 1.92580 A33 1.53182 0.00009 0.00000 -0.00404 -0.00381 1.52801 A34 1.94480 -0.00014 0.00000 -0.00915 -0.00917 1.93563 A35 1.54256 0.00006 0.00000 -0.00567 -0.00543 1.53713 A36 2.18751 -0.00035 0.00000 -0.01524 -0.01533 2.17219 A37 0.92942 -0.00031 0.00000 -0.00029 -0.00062 0.92880 A38 1.04710 -0.00053 0.00000 -0.00896 -0.00930 1.03780 A39 1.04830 -0.00053 0.00000 -0.00934 -0.00968 1.03862 A40 0.97800 -0.00066 0.00000 -0.01734 -0.01748 0.96052 A41 0.79446 -0.00048 0.00000 -0.01128 -0.01164 0.78282 A42 0.79582 -0.00054 0.00000 -0.01276 -0.01307 0.78275 A43 0.76732 -0.00030 0.00000 -0.00394 -0.00429 0.76303 A44 0.85932 -0.00017 0.00000 -0.00151 -0.00199 0.85733 A45 1.46068 0.00061 0.00000 0.02029 0.02050 1.48118 A46 2.05194 0.00100 0.00000 0.04154 0.04149 2.09343 A47 0.84348 -0.00008 0.00000 0.00226 0.00204 0.84552 A48 1.47862 0.00044 0.00000 0.01521 0.01531 1.49393 A49 1.35698 0.00117 0.00000 0.04281 0.04307 1.40005 A50 2.13489 0.00101 0.00000 0.03372 0.03382 2.16871 A51 2.24219 0.00049 0.00000 0.02047 0.02028 2.26247 A52 2.03145 -0.00055 0.00000 -0.01324 -0.01498 2.01648 A53 2.10208 -0.00032 0.00000 -0.00674 -0.00805 2.09402 A54 2.10437 -0.00005 0.00000 -0.01142 -0.01386 2.09051 A55 0.76213 -0.00024 0.00000 -0.00133 -0.00166 0.76047 A56 0.84279 -0.00017 0.00000 0.00182 0.00161 0.84440 A57 1.34134 0.00117 0.00000 0.04441 0.04470 1.38604 A58 1.47649 0.00069 0.00000 0.02086 0.02102 1.49750 A59 2.15557 0.00064 0.00000 0.02469 0.02480 2.18038 A60 0.86437 -0.00032 0.00000 -0.00479 -0.00526 0.85911 A61 2.04003 0.00101 0.00000 0.04413 0.04405 2.08408 A62 1.43764 0.00095 0.00000 0.03007 0.03025 1.46789 A63 2.23214 0.00066 0.00000 0.02605 0.02590 2.25804 A64 2.03381 -0.00052 0.00000 -0.01409 -0.01599 2.01781 A65 2.10159 -0.00008 0.00000 -0.01034 -0.01252 2.08907 A66 2.10160 -0.00029 0.00000 -0.00692 -0.00817 2.09342 A67 0.93340 -0.00031 0.00000 -0.00158 -0.00190 0.93151 A68 1.05649 -0.00059 0.00000 -0.01181 -0.01216 1.04433 A69 1.74111 -0.00106 0.00000 -0.02857 -0.02883 1.71228 A70 1.92242 0.00000 0.00000 -0.00249 -0.00257 1.91985 A71 1.05578 -0.00059 0.00000 -0.01204 -0.01236 1.04342 A72 0.98945 -0.00077 0.00000 -0.02150 -0.02157 0.96788 A73 0.79650 -0.00053 0.00000 -0.01240 -0.01275 0.78375 A74 1.95956 -0.00143 0.00000 -0.04220 -0.04252 1.91704 A75 1.52113 0.00017 0.00000 -0.00044 -0.00018 1.52095 A76 1.73049 -0.00074 0.00000 -0.02101 -0.02120 1.70928 A77 1.91599 -0.00004 0.00000 -0.00296 -0.00304 1.91294 A78 0.80116 -0.00056 0.00000 -0.01413 -0.01442 0.78673 A79 1.94353 -0.00110 0.00000 -0.03375 -0.03404 1.90949 A80 1.50931 0.00019 0.00000 0.00124 0.00149 1.51080 A81 2.16340 -0.00024 0.00000 -0.00935 -0.00945 2.15395 A82 2.12891 -0.00056 0.00000 -0.01159 -0.01290 2.11600 A83 2.06939 0.00013 0.00000 0.00025 -0.00010 2.06929 A84 2.06979 0.00012 0.00000 0.00059 0.00033 2.07012 D1 3.13078 -0.00014 0.00000 -0.00658 -0.00645 3.12433 D2 0.17306 0.00167 0.00000 0.05937 0.05918 0.23224 D3 2.26742 0.00096 0.00000 0.03315 0.03299 2.30041 D4 1.91071 0.00108 0.00000 0.03160 0.03169 1.94240 D5 -0.35041 -0.00339 0.00000 -0.11729 -0.11660 -0.46702 D6 2.97506 -0.00158 0.00000 -0.05135 -0.05098 2.92408 D7 -1.21377 -0.00230 0.00000 -0.07756 -0.07717 -1.29094 D8 -1.57048 -0.00218 0.00000 -0.07912 -0.07847 -1.64895 D9 1.26784 -0.00101 0.00000 -0.03774 -0.03734 1.23050 D10 -1.68988 0.00081 0.00000 0.02820 0.02828 -1.66159 D11 0.40448 0.00009 0.00000 0.00199 0.00210 0.40658 D12 0.04777 0.00021 0.00000 0.00043 0.00079 0.04856 D13 -2.54680 -0.00029 0.00000 -0.00734 -0.00733 -2.55413 D14 -3.01092 -0.00024 0.00000 -0.00808 -0.00777 -3.01869 D15 -2.10592 -0.00062 0.00000 -0.02216 -0.02207 -2.12799 D16 1.98783 -0.00016 0.00000 -0.00492 -0.00479 1.98304 D17 -2.06038 -0.00020 0.00000 -0.00374 -0.00403 -2.06442 D18 -2.52450 -0.00015 0.00000 -0.00448 -0.00448 -2.52898 D19 -1.61951 -0.00053 0.00000 -0.01856 -0.01877 -1.63828 D20 2.47425 -0.00007 0.00000 -0.00132 -0.00149 2.47276 D21 -3.10033 0.00004 0.00000 0.00125 0.00108 -3.09925 D22 2.71874 0.00009 0.00000 0.00051 0.00063 2.71938 D23 -2.65945 -0.00029 0.00000 -0.01357 -0.01366 -2.67311 D24 1.43431 0.00017 0.00000 0.00368 0.00362 1.43792 D25 -2.01851 -0.00023 0.00000 -0.00983 -0.00951 -2.02802 D26 0.33687 0.00333 0.00000 0.11777 0.11717 0.45404 D27 -2.98849 0.00153 0.00000 0.05184 0.05154 -2.93695 D28 1.19924 0.00213 0.00000 0.07529 0.07508 1.27432 D29 1.55282 0.00201 0.00000 0.07656 0.07602 1.62884 D30 -3.13227 0.00007 0.00000 0.00338 0.00328 -3.12898 D31 -0.17444 -0.00174 0.00000 -0.06255 -0.06235 -0.23679 D32 -2.26989 -0.00113 0.00000 -0.03910 -0.03881 -2.30870 D33 -1.91631 -0.00125 0.00000 -0.03784 -0.03787 -1.95418 D34 -1.30180 0.00131 0.00000 0.04631 0.04606 -1.25574 D35 1.65603 -0.00050 0.00000 -0.01961 -0.01957 1.63646 D36 -0.43943 0.00011 0.00000 0.00383 0.00397 -0.43546 D37 -0.08585 -0.00002 0.00000 0.00510 0.00491 -0.08093 D38 2.56219 0.00017 0.00000 0.00343 0.00330 2.56550 D39 3.01980 0.00020 0.00000 0.00684 0.00639 3.02619 D40 2.14232 0.00042 0.00000 0.01419 0.01407 2.15640 D41 -1.95989 0.00014 0.00000 0.00196 0.00173 -1.95816 D42 3.07720 -0.00001 0.00000 0.00143 0.00163 3.07883 D43 -2.74837 0.00002 0.00000 0.00484 0.00472 -2.74365 D44 2.65734 0.00024 0.00000 0.01218 0.01240 2.66973 D45 -1.44488 -0.00004 0.00000 -0.00004 0.00005 -1.44483 D46 2.04858 0.00005 0.00000 0.00106 0.00138 2.04997 D47 2.50620 0.00008 0.00000 0.00447 0.00447 2.51066 D48 1.62872 0.00030 0.00000 0.01182 0.01215 1.64087 D49 -2.47350 0.00001 0.00000 -0.00041 -0.00020 -2.47369 D50 2.03169 0.00043 0.00000 0.01082 0.01098 2.04267 D51 1.61913 0.00049 0.00000 0.01732 0.01751 1.63665 D52 2.66067 0.00018 0.00000 0.01144 0.01148 2.67215 D53 2.13420 0.00050 0.00000 0.01709 0.01701 2.15121 D54 -2.47085 0.00006 0.00000 -0.00033 -0.00015 -2.47100 D55 -1.42931 -0.00024 0.00000 -0.00621 -0.00619 -1.43550 D56 -1.95578 0.00008 0.00000 -0.00056 -0.00065 -1.95643 D57 2.03444 0.00028 0.00000 0.00741 0.00768 2.04212 D58 3.07597 -0.00002 0.00000 0.00153 0.00164 3.07761 D59 2.54950 0.00030 0.00000 0.00718 0.00718 2.55668 D60 2.49702 0.00024 0.00000 0.00774 0.00779 2.50481 D61 -2.74463 -0.00006 0.00000 0.00185 0.00176 -2.74288 D62 3.01208 0.00026 0.00000 0.00750 0.00729 3.01938 D63 0.93840 -0.00056 0.00000 -0.02432 -0.02402 0.91438 D64 -2.66819 -0.00019 0.00000 -0.01063 -0.01072 -2.67892 D65 -1.63637 -0.00029 0.00000 -0.01081 -0.01107 -1.64744 D66 -2.12013 -0.00042 0.00000 -0.01538 -0.01523 -2.13535 D67 1.42891 0.00012 0.00000 0.00290 0.00283 1.43174 D68 2.46074 0.00002 0.00000 0.00272 0.00248 2.46321 D69 1.97698 -0.00011 0.00000 -0.00185 -0.00168 1.97531 D70 -3.10231 0.00008 0.00000 0.00178 0.00165 -3.10065 D71 -2.07048 -0.00002 0.00000 0.00159 0.00130 -2.06918 D72 -2.55424 -0.00015 0.00000 -0.00298 -0.00285 -2.55709 D73 2.72182 0.00004 0.00000 -0.00114 -0.00103 2.72079 D74 -2.52954 -0.00006 0.00000 -0.00132 -0.00138 -2.53092 D75 -3.01330 -0.00019 0.00000 -0.00589 -0.00553 -3.01883 D76 -0.96386 0.00079 0.00000 0.03005 0.02998 -0.93388 D77 2.42164 0.00011 0.00000 0.00409 0.00395 2.42559 D78 -2.41294 -0.00022 0.00000 -0.00832 -0.00808 -2.42102 D79 -3.12720 -0.00004 0.00000 -0.00228 -0.00227 -3.12946 D80 3.12422 0.00009 0.00000 0.00383 0.00380 3.12802 D81 -1.71036 -0.00023 0.00000 -0.00858 -0.00823 -1.71859 D82 -2.42461 -0.00005 0.00000 -0.00254 -0.00242 -2.42703 D83 1.68806 0.00031 0.00000 0.01169 0.01134 1.69940 D84 3.13667 -0.00002 0.00000 -0.00072 -0.00069 3.13598 D85 2.42241 0.00016 0.00000 0.00532 0.00513 2.42754 D86 -0.44354 0.00003 0.00000 0.00343 0.00346 -0.44008 D87 -0.09231 -0.00007 0.00000 0.00636 0.00600 -0.08632 D88 -1.31189 0.00119 0.00000 0.04612 0.04581 -1.26608 D89 1.64113 -0.00067 0.00000 -0.02017 -0.02015 1.62098 D90 -2.26231 -0.00111 0.00000 -0.03845 -0.03821 -2.30053 D91 -1.91108 -0.00120 0.00000 -0.03552 -0.03568 -1.94677 D92 -3.13066 0.00006 0.00000 0.00424 0.00413 -3.12653 D93 -0.17764 -0.00181 0.00000 -0.06205 -0.06183 -0.23946 D94 1.20945 0.00223 0.00000 0.07506 0.07472 1.28417 D95 1.56068 0.00213 0.00000 0.07799 0.07725 1.63793 D96 0.34110 0.00339 0.00000 0.11775 0.11706 0.45816 D97 -2.98906 0.00152 0.00000 0.05146 0.05110 -2.93796 D98 0.41567 -0.00007 0.00000 -0.00141 -0.00157 0.41411 D99 0.05558 0.00008 0.00000 -0.00176 -0.00158 0.05400 D100 1.29936 -0.00141 0.00000 -0.04950 -0.04922 1.25014 D101 -1.65362 0.00045 0.00000 0.01684 0.01681 -1.63681 D102 -1.22748 -0.00201 0.00000 -0.07013 -0.06995 -1.29743 D103 -1.58758 -0.00186 0.00000 -0.07047 -0.06997 -1.65754 D104 -0.34380 -0.00335 0.00000 -0.11822 -0.11760 -0.46140 D105 2.98640 -0.00149 0.00000 -0.05188 -0.05157 2.93483 D106 2.24705 0.00117 0.00000 0.04201 0.04169 2.28874 D107 1.88696 0.00132 0.00000 0.04167 0.04167 1.92863 D108 3.13074 -0.00017 0.00000 -0.00608 -0.00597 3.12477 D109 0.17775 0.00169 0.00000 0.06026 0.06007 0.23782 Item Value Threshold Converged? Maximum Force 0.003392 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.077672 0.001800 NO RMS Displacement 0.011368 0.001200 NO Predicted change in Energy=-5.582032D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362458 -0.192936 -0.029509 2 1 0 2.282592 0.353267 0.073184 3 1 0 1.429983 -1.248416 0.145988 4 6 0 -1.046309 -0.215221 -0.001890 5 1 0 -1.085507 -1.273599 0.163650 6 1 0 -1.975182 0.309527 0.125441 7 1 0 0.143320 1.530061 0.163344 8 6 0 0.153549 0.455010 0.143455 9 6 0 -1.079616 -0.451417 -2.070223 10 1 0 -2.005310 -0.988778 -2.167946 11 1 0 -1.136221 0.603641 -2.252333 12 6 0 1.328720 -0.451011 -2.095667 13 1 0 1.380218 0.603213 -2.282100 14 1 0 2.251697 -0.988785 -2.211401 15 1 0 0.122783 -2.187770 -2.233058 16 6 0 0.123060 -1.112435 -2.232949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074957 0.000000 3 H 1.072099 1.815938 0.000000 4 C 2.409028 3.377928 2.687263 0.000000 5 H 2.682848 3.741519 2.515678 1.071963 0.000000 6 H 3.378804 4.258320 3.744697 1.074420 1.816389 7 H 2.119483 2.443248 3.061982 2.118614 3.061131 8 C 1.382466 2.132632 2.128603 1.382025 2.126911 9 C 3.192969 4.067696 3.441639 2.082042 2.380380 10 H 4.067940 5.020942 4.150052 2.491962 2.522598 11 H 3.437860 4.142343 3.970826 2.396479 3.059996 12 C 2.082486 2.502129 2.381412 3.174943 3.407294 13 H 2.389212 2.534584 3.053951 3.428881 3.947647 14 H 2.486921 2.649790 2.509961 4.044402 4.105961 15 H 3.220525 4.054676 2.872458 3.199350 2.835469 16 C 2.690117 3.482831 2.717697 2.673957 2.688921 6 7 8 9 10 6 H 0.000000 7 H 2.445238 0.000000 8 C 2.133772 1.075284 0.000000 9 C 2.490384 3.226553 2.691221 0.000000 10 H 2.635551 4.049206 3.476746 1.074810 0.000000 11 H 2.538536 2.886342 2.724958 1.072154 1.816104 12 C 4.053086 3.230007 2.686181 2.408470 3.377895 13 H 4.140195 2.892949 2.722131 2.684757 3.742895 14 H 5.001295 4.053301 3.468734 3.377327 4.257228 15 H 4.024980 4.423282 3.554299 2.118301 2.443481 16 C 3.462167 3.567269 2.846947 1.381975 2.132950 11 12 13 14 15 11 H 0.000000 12 C 2.685660 0.000000 13 H 2.516616 1.071820 0.000000 14 H 3.743727 1.074468 1.816296 0.000000 15 H 3.062261 2.118842 3.061557 2.443421 0.000000 16 C 2.128634 1.382007 2.127513 2.132334 1.075335 16 16 C 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 1.098819 1.128913 -0.258056 2 1 0 1.474212 2.023458 0.204979 3 1 0 0.880012 1.207602 -1.304636 4 6 0 0.907069 -1.272441 -0.270208 5 1 0 0.668711 -1.299165 -1.314993 6 1 0 1.136861 -2.221394 0.178192 7 1 0 1.803687 -0.144297 1.282820 8 6 0 1.391757 -0.105870 0.290312 9 6 0 -1.098193 -1.126869 0.270748 10 1 0 -1.466222 -2.027586 -0.185848 11 1 0 -0.884718 -1.194116 1.319282 12 6 0 -0.912493 1.274414 0.261757 13 1 0 -0.693941 1.315242 1.310264 14 1 0 -1.136834 2.216846 -0.202973 15 1 0 -1.781612 0.127488 -1.293453 16 6 0 -1.386986 0.101172 -0.293492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904353 3.9795648 2.4602731 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 231.4891917440 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) = -231.616612833 A.U. after 12 cycles Convg = 0.5918D-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 -0.001235148 -0.000731505 -0.009951657 2 1 0.000000735 -0.000923362 0.001070661 3 1 0.001092382 0.000807478 0.005602329 4 6 -0.000013251 -0.000453231 -0.010198424 5 1 -0.001302912 0.000749988 0.006002439 6 1 -0.000110795 -0.000679421 0.001805780 7 1 0.000050640 0.000160893 -0.000888858 8 6 0.000037655 -0.000036446 0.013760739 9 6 0.000945675 0.000199638 0.010437845 10 1 0.000004177 0.000809341 -0.001466104 11 1 -0.001009952 -0.000720344 -0.005028521 12 6 0.000027818 0.000466637 0.010077458 13 1 0.001081849 -0.000575241 -0.005438683 14 1 0.000189104 0.000813028 -0.001874934 15 1 0.000018589 -0.000137326 0.000602419 16 6 0.000223436 0.000249874 -0.014512486 ------------------------------------------------------------------- Cartesian Forces: Max 0.014512486 RMS 0.004473134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002046046 RMS 0.000549479 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 --- -0.02380 0.00242 0.00608 0.00735 0.00782 Eigenvalues --- 0.00843 0.00865 0.00995 0.01125 0.01206 Eigenvalues --- 0.01247 0.01254 0.01289 0.01331 0.01400 Eigenvalues --- 0.01522 0.01618 0.01839 0.01999 0.02092 Eigenvalues --- 0.03051 0.03359 0.03573 0.04415 0.05544 Eigenvalues --- 0.06184 0.06231 0.07391 0.18884 0.23510 Eigenvalues --- 0.23905 0.26512 0.26682 0.28728 0.28876 Eigenvalues --- 0.29160 0.31516 0.31932 0.32065 0.33722 Eigenvalues --- 0.39051 0.39109 Eigenvectors required to have negative eigenvalues: R14 R4 R8 R15 R20 1 0.30323 -0.29994 -0.21227 0.20675 0.18782 R6 D7 D30 D108 D94 1 -0.18680 -0.12412 0.12172 0.12128 -0.12050 RFO step: Lambda0=6.075343265D-08 Lambda=-4.19540322D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.01062254 RMS(Int)= 0.00063930 Iteration 2 RMS(Cart)= 0.00032291 RMS(Int)= 0.00050300 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00050300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03137 0.00001 0.00000 0.00117 0.00135 2.03272 R2 2.02597 -0.00030 0.00000 0.00306 0.00392 2.02989 R3 2.61248 0.00032 0.00000 0.00803 0.00809 2.62057 R4 3.93533 -0.00099 0.00000 -0.07835 -0.07854 3.85678 R5 4.51496 0.00042 0.00000 0.01515 0.01496 4.52991 R6 4.69960 -0.00012 0.00000 -0.02942 -0.02960 4.67000 R7 5.08359 0.00007 0.00000 -0.01519 -0.01563 5.06796 R8 4.72834 -0.00056 0.00000 -0.05234 -0.05250 4.67584 R9 4.50022 0.00053 0.00000 0.02384 0.02353 4.52375 R10 5.13570 0.00157 0.00000 0.08272 0.08319 5.21890 R11 2.02572 -0.00027 0.00000 0.00336 0.00426 2.02997 R12 2.03036 0.00007 0.00000 0.00187 0.00205 2.03241 R13 2.61165 0.00046 0.00000 0.00856 0.00848 2.62013 R14 3.93449 -0.00102 0.00000 -0.07875 -0.07896 3.85553 R15 4.70913 -0.00044 0.00000 -0.04025 -0.04050 4.66862 R16 4.52869 0.00032 0.00000 0.00646 0.00637 4.53506 R17 5.05305 0.00049 0.00000 0.00569 0.00524 5.05829 R18 4.49827 0.00052 0.00000 0.02494 0.02460 4.52287 R19 5.08132 0.00205 0.00000 0.11186 0.11216 5.19348 R20 4.70614 -0.00014 0.00000 -0.03274 -0.03289 4.67326 R21 2.03199 0.00014 0.00000 0.00031 0.00031 2.03230 R22 5.08567 0.00001 0.00000 -0.01985 -0.02026 5.06541 R23 5.14942 0.00132 0.00000 0.06616 0.06663 5.21606 R24 5.07615 0.00037 0.00000 -0.00518 -0.00552 5.07063 R25 5.14408 0.00172 0.00000 0.08431 0.08463 5.22871 R26 5.37995 0.00129 0.00000 0.04901 0.04924 5.42919 R27 2.03110 0.00003 0.00000 0.00132 0.00155 2.03265 R28 2.02608 -0.00020 0.00000 0.00289 0.00355 2.02963 R29 2.61155 0.00029 0.00000 0.00849 0.00866 2.62021 R30 2.02545 -0.00018 0.00000 0.00338 0.00408 2.02952 R31 2.03045 0.00005 0.00000 0.00190 0.00211 2.03256 R32 2.61161 0.00035 0.00000 0.00864 0.00857 2.62019 R33 2.03209 0.00014 0.00000 0.00030 0.00030 2.03238 A1 2.01605 -0.00036 0.00000 -0.01960 -0.02110 1.99495 A2 2.09256 -0.00016 0.00000 -0.00879 -0.00963 2.08293 A3 1.48508 0.00025 0.00000 0.01009 0.01022 1.49530 A4 1.51111 0.00012 0.00000 0.00725 0.00732 1.51843 A5 2.27351 0.00023 0.00000 0.01210 0.01191 2.28543 A6 2.08981 -0.00017 0.00000 -0.01136 -0.01369 2.07611 A7 2.07365 0.00076 0.00000 0.04948 0.04940 2.12305 A8 1.37560 0.00083 0.00000 0.04695 0.04717 1.42277 A9 2.18026 0.00050 0.00000 0.03028 0.03037 2.21063 A10 0.76237 -0.00014 0.00000 -0.00239 -0.00274 0.75963 A11 0.85671 -0.00004 0.00000 0.00041 0.00000 0.85671 A12 0.84562 0.00005 0.00000 0.00352 0.00332 0.84894 A13 2.01784 -0.00037 0.00000 -0.02055 -0.02253 1.99531 A14 2.08785 -0.00018 0.00000 -0.01074 -0.01298 2.07487 A15 1.38337 0.00081 0.00000 0.04494 0.04525 1.42862 A16 2.07260 0.00077 0.00000 0.05089 0.05084 2.12344 A17 2.09585 -0.00014 0.00000 -0.00974 -0.01066 2.08519 A18 1.49263 0.00035 0.00000 0.01919 0.01929 1.51192 A19 1.48265 0.00046 0.00000 0.01828 0.01842 1.50107 A20 2.26638 0.00040 0.00000 0.02037 0.02019 2.28657 A21 2.18471 0.00032 0.00000 0.02429 0.02435 2.20906 A22 0.76032 -0.00011 0.00000 -0.00066 -0.00099 0.75932 A23 0.84850 0.00000 0.00000 0.00202 0.00180 0.85030 A24 0.85997 -0.00010 0.00000 -0.00196 -0.00235 0.85761 A25 2.11617 -0.00029 0.00000 -0.01122 -0.01253 2.10365 A26 2.07056 0.00003 0.00000 -0.00244 -0.00303 2.06753 A27 1.71118 -0.00046 0.00000 -0.02407 -0.02437 1.68681 A28 1.90653 -0.00062 0.00000 -0.03252 -0.03284 1.87369 A29 2.06979 0.00002 0.00000 -0.00192 -0.00232 2.06747 A30 1.69974 -0.00030 0.00000 -0.01642 -0.01673 1.68301 A31 1.90067 -0.00049 0.00000 -0.02696 -0.02730 1.87337 A32 1.92580 -0.00009 0.00000 -0.01031 -0.01036 1.91544 A33 1.52801 0.00001 0.00000 -0.00842 -0.00824 1.51977 A34 1.93563 -0.00015 0.00000 -0.01445 -0.01452 1.92111 A35 1.53713 -0.00002 0.00000 -0.01125 -0.01107 1.52605 A36 2.17219 -0.00024 0.00000 -0.02094 -0.02109 2.15109 A37 0.92880 0.00001 0.00000 0.00262 0.00227 0.93107 A38 1.03780 -0.00013 0.00000 -0.00408 -0.00445 1.03335 A39 1.03862 -0.00013 0.00000 -0.00431 -0.00467 1.03395 A40 0.96052 -0.00018 0.00000 -0.00948 -0.00964 0.95088 A41 0.78282 -0.00022 0.00000 -0.00959 -0.00993 0.77290 A42 0.78275 -0.00023 0.00000 -0.01047 -0.01079 0.77196 A43 0.76303 -0.00016 0.00000 -0.00279 -0.00319 0.75984 A44 0.85733 -0.00004 0.00000 0.00035 -0.00009 0.85723 A45 1.48118 0.00034 0.00000 0.01549 0.01575 1.49693 A46 2.09343 0.00060 0.00000 0.03915 0.03896 2.13239 A47 0.84552 0.00008 0.00000 0.00420 0.00404 0.84956 A48 1.49393 0.00021 0.00000 0.01570 0.01572 1.50965 A49 1.40005 0.00069 0.00000 0.03596 0.03615 1.43620 A50 2.16871 0.00058 0.00000 0.03583 0.03595 2.20466 A51 2.26247 0.00035 0.00000 0.02003 0.01989 2.28236 A52 2.01648 -0.00038 0.00000 -0.01943 -0.02110 1.99537 A53 2.09402 -0.00015 0.00000 -0.00941 -0.01058 2.08344 A54 2.09051 -0.00017 0.00000 -0.01186 -0.01407 2.07644 A55 0.76047 -0.00013 0.00000 -0.00064 -0.00099 0.75948 A56 0.84440 0.00003 0.00000 0.00410 0.00394 0.84834 A57 1.38604 0.00071 0.00000 0.04079 0.04098 1.42702 A58 1.49750 0.00032 0.00000 0.01806 0.01815 1.51565 A59 2.18038 0.00039 0.00000 0.02807 0.02820 2.20858 A60 0.85911 -0.00012 0.00000 -0.00174 -0.00217 0.85695 A61 2.08408 0.00062 0.00000 0.04374 0.04360 2.12768 A62 1.46789 0.00050 0.00000 0.02311 0.02330 1.49119 A63 2.25804 0.00042 0.00000 0.02362 0.02350 2.28154 A64 2.01781 -0.00038 0.00000 -0.02038 -0.02217 1.99564 A65 2.08907 -0.00016 0.00000 -0.01082 -0.01289 2.07617 A66 2.09342 -0.00014 0.00000 -0.00949 -0.01061 2.08281 A67 0.93151 0.00001 0.00000 0.00098 0.00066 0.93217 A68 1.04433 -0.00017 0.00000 -0.00777 -0.00815 1.03619 A69 1.71228 -0.00048 0.00000 -0.02615 -0.02641 1.68586 A70 1.91985 -0.00005 0.00000 -0.00552 -0.00566 1.91419 A71 1.04342 -0.00018 0.00000 -0.00742 -0.00777 1.03565 A72 0.96788 -0.00025 0.00000 -0.01417 -0.01427 0.95361 A73 0.78375 -0.00025 0.00000 -0.01066 -0.01101 0.77274 A74 1.91704 -0.00072 0.00000 -0.03875 -0.03906 1.87798 A75 1.52095 0.00008 0.00000 -0.00279 -0.00260 1.51836 A76 1.70928 -0.00033 0.00000 -0.02107 -0.02127 1.68801 A77 1.91294 -0.00007 0.00000 -0.00431 -0.00446 1.90848 A78 0.78673 -0.00026 0.00000 -0.01232 -0.01265 0.77408 A79 1.90949 -0.00056 0.00000 -0.03246 -0.03276 1.87673 A80 1.51080 0.00009 0.00000 0.00026 0.00045 1.51125 A81 2.15395 -0.00015 0.00000 -0.01151 -0.01168 2.14227 A82 2.11600 -0.00025 0.00000 -0.01114 -0.01261 2.10340 A83 2.06929 0.00000 0.00000 -0.00221 -0.00261 2.06668 A84 2.07012 0.00000 0.00000 -0.00222 -0.00256 2.06756 D1 3.12433 -0.00010 0.00000 -0.01127 -0.01116 3.11317 D2 0.23224 0.00098 0.00000 0.06059 0.06030 0.29254 D3 2.30041 0.00056 0.00000 0.03001 0.02978 2.33019 D4 1.94240 0.00063 0.00000 0.02977 0.02978 1.97217 D5 -0.46702 -0.00192 0.00000 -0.11581 -0.11515 -0.58216 D6 2.92408 -0.00084 0.00000 -0.04394 -0.04369 2.88039 D7 -1.29094 -0.00126 0.00000 -0.07452 -0.07420 -1.36514 D8 -1.64895 -0.00118 0.00000 -0.07476 -0.07421 -1.72316 D9 1.23050 -0.00056 0.00000 -0.03928 -0.03883 1.19167 D10 -1.66159 0.00053 0.00000 0.03259 0.03264 -1.62896 D11 0.40658 0.00011 0.00000 0.00201 0.00212 0.40870 D12 0.04856 0.00018 0.00000 0.00177 0.00211 0.05067 D13 -2.55413 -0.00013 0.00000 -0.00254 -0.00254 -2.55667 D14 -3.01869 -0.00002 0.00000 -0.00113 -0.00079 -3.01948 D15 -2.12799 -0.00036 0.00000 -0.02007 -0.01994 -2.14793 D16 1.98304 -0.00008 0.00000 -0.00111 -0.00095 1.98209 D17 -2.06442 -0.00016 0.00000 -0.00560 -0.00596 -2.07037 D18 -2.52898 -0.00005 0.00000 -0.00419 -0.00420 -2.53318 D19 -1.63828 -0.00039 0.00000 -0.02313 -0.02335 -1.66163 D20 2.47276 -0.00011 0.00000 -0.00417 -0.00437 2.46839 D21 -3.09925 0.00004 0.00000 -0.00030 -0.00047 -3.09972 D22 2.71938 0.00015 0.00000 0.00110 0.00129 2.72066 D23 -2.67311 -0.00019 0.00000 -0.01783 -0.01786 -2.69098 D24 1.43792 0.00009 0.00000 0.00113 0.00112 1.43905 D25 -2.02802 -0.00009 0.00000 -0.00391 -0.00356 -2.03159 D26 0.45404 0.00192 0.00000 0.11981 0.11919 0.57323 D27 -2.93695 0.00084 0.00000 0.04791 0.04764 -2.88931 D28 1.27432 0.00122 0.00000 0.07782 0.07762 1.35194 D29 1.62884 0.00115 0.00000 0.07863 0.07808 1.70693 D30 -3.12898 0.00007 0.00000 0.00975 0.00968 -3.11930 D31 -0.23679 -0.00101 0.00000 -0.06216 -0.06188 -0.29866 D32 -2.30870 -0.00063 0.00000 -0.03225 -0.03189 -2.34060 D33 -1.95418 -0.00070 0.00000 -0.03144 -0.03143 -1.98561 D34 -1.25574 0.00072 0.00000 0.04922 0.04893 -1.20681 D35 1.63646 -0.00036 0.00000 -0.02269 -0.02263 1.61383 D36 -0.43546 0.00002 0.00000 0.00722 0.00735 -0.42810 D37 -0.08093 -0.00005 0.00000 0.00803 0.00782 -0.07312 D38 2.56550 0.00006 0.00000 -0.00169 -0.00181 2.56368 D39 3.02619 -0.00002 0.00000 -0.00101 -0.00146 3.02473 D40 2.15640 0.00024 0.00000 0.00990 0.00978 2.16617 D41 -1.95816 0.00005 0.00000 -0.00549 -0.00575 -1.96392 D42 3.07883 -0.00001 0.00000 0.00583 0.00600 3.08483 D43 -2.74365 -0.00009 0.00000 0.00651 0.00635 -2.73731 D44 2.66973 0.00017 0.00000 0.01742 0.01759 2.68732 D45 -1.44483 -0.00003 0.00000 0.00204 0.00206 -1.44277 D46 2.04997 0.00009 0.00000 0.00671 0.00706 2.05703 D47 2.51066 0.00001 0.00000 0.00739 0.00741 2.51808 D48 1.64087 0.00027 0.00000 0.01830 0.01865 1.65952 D49 -2.47369 0.00008 0.00000 0.00292 0.00313 -2.47057 D50 2.04267 0.00017 0.00000 0.00232 0.00235 2.04502 D51 1.63665 0.00036 0.00000 0.02206 0.02232 1.65896 D52 2.67215 0.00012 0.00000 0.01590 0.01590 2.68805 D53 2.15121 0.00028 0.00000 0.01243 0.01235 2.16356 D54 -2.47100 0.00010 0.00000 0.00164 0.00185 -2.46915 D55 -1.43550 -0.00014 0.00000 -0.00451 -0.00457 -1.44007 D56 -1.95643 0.00002 0.00000 -0.00799 -0.00812 -1.96455 D57 2.04212 0.00022 0.00000 0.01230 0.01261 2.05473 D58 3.07761 -0.00002 0.00000 0.00614 0.00620 3.08381 D59 2.55668 0.00014 0.00000 0.00267 0.00265 2.55933 D60 2.50481 0.00013 0.00000 0.01095 0.01105 2.51586 D61 -2.74288 -0.00012 0.00000 0.00479 0.00463 -2.73825 D62 3.01938 0.00005 0.00000 0.00132 0.00108 3.02045 D63 0.91438 -0.00032 0.00000 -0.01767 -0.01747 0.89691 D64 -2.67892 -0.00012 0.00000 -0.01442 -0.01442 -2.69333 D65 -1.64744 -0.00026 0.00000 -0.01636 -0.01659 -1.66403 D66 -2.13535 -0.00025 0.00000 -0.01426 -0.01406 -2.14941 D67 1.43174 0.00009 0.00000 0.00292 0.00291 1.43466 D68 2.46321 -0.00005 0.00000 0.00098 0.00074 2.46396 D69 1.97531 -0.00005 0.00000 0.00308 0.00328 1.97858 D70 -3.10065 0.00008 0.00000 0.00043 0.00033 -3.10032 D71 -2.06918 -0.00006 0.00000 -0.00151 -0.00184 -2.07102 D72 -2.55709 -0.00006 0.00000 0.00059 0.00069 -2.55640 D73 2.72079 0.00013 0.00000 0.00006 0.00019 2.72098 D74 -2.53092 0.00000 0.00000 -0.00188 -0.00198 -2.53290 D75 -3.01883 0.00000 0.00000 0.00022 0.00055 -3.01828 D76 -0.93388 0.00044 0.00000 0.02553 0.02547 -0.90841 D77 2.42559 -0.00004 0.00000 -0.00028 -0.00045 2.42514 D78 -2.42102 -0.00001 0.00000 -0.00374 -0.00344 -2.42446 D79 -3.12946 -0.00003 0.00000 -0.00409 -0.00405 -3.13351 D80 3.12802 0.00006 0.00000 0.00533 0.00530 3.13333 D81 -1.71859 0.00009 0.00000 0.00187 0.00231 -1.71628 D82 -2.42703 0.00007 0.00000 0.00153 0.00170 -2.42533 D83 1.69940 -0.00004 0.00000 0.00363 0.00320 1.70260 D84 3.13598 -0.00001 0.00000 0.00017 0.00021 3.13619 D85 2.42754 -0.00003 0.00000 -0.00018 -0.00040 2.42714 D86 -0.44008 -0.00001 0.00000 0.00831 0.00842 -0.43166 D87 -0.08632 -0.00007 0.00000 0.01002 0.00973 -0.07659 D88 -1.26608 0.00070 0.00000 0.05275 0.05247 -1.21362 D89 1.62098 -0.00040 0.00000 -0.01757 -0.01747 1.60351 D90 -2.30053 -0.00065 0.00000 -0.03505 -0.03473 -2.33525 D91 -1.94677 -0.00071 0.00000 -0.03333 -0.03341 -1.98018 D92 -3.12653 0.00006 0.00000 0.00939 0.00932 -3.11721 D93 -0.23946 -0.00104 0.00000 -0.06093 -0.06061 -0.30008 D94 1.28417 0.00122 0.00000 0.07358 0.07330 1.35747 D95 1.63793 0.00116 0.00000 0.07530 0.07462 1.71255 D96 0.45816 0.00193 0.00000 0.11802 0.11735 0.57552 D97 -2.93796 0.00083 0.00000 0.04770 0.04742 -2.89054 D98 0.41411 0.00000 0.00000 -0.00232 -0.00247 0.41164 D99 0.05400 0.00009 0.00000 -0.00142 -0.00122 0.05277 D100 1.25014 -0.00080 0.00000 -0.05194 -0.05160 1.19854 D101 -1.63681 0.00031 0.00000 0.01841 0.01838 -1.61843 D102 -1.29743 -0.00113 0.00000 -0.06961 -0.06945 -1.36688 D103 -1.65754 -0.00104 0.00000 -0.06871 -0.06820 -1.72574 D104 -0.46140 -0.00193 0.00000 -0.11923 -0.11858 -0.57998 D105 2.93483 -0.00082 0.00000 -0.04888 -0.04860 2.88624 D106 2.28874 0.00067 0.00000 0.03868 0.03828 2.32701 D107 1.92863 0.00077 0.00000 0.03958 0.03953 1.96815 D108 3.12477 -0.00012 0.00000 -0.01093 -0.01085 3.11392 D109 0.23782 0.00098 0.00000 0.05941 0.05913 0.29695 Item Value Threshold Converged? Maximum Force 0.002046 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.072772 0.001800 NO RMS Displacement 0.010698 0.001200 NO Predicted change in Energy=-2.593400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358064 -0.199681 -0.050887 2 1 0 2.278133 0.344624 0.068565 3 1 0 1.431221 -1.246926 0.176653 4 6 0 -1.049762 -0.218098 -0.019455 5 1 0 -1.097370 -1.268127 0.202159 6 1 0 -1.975757 0.308401 0.129030 7 1 0 0.143314 1.525877 0.168076 8 6 0 0.151523 0.450489 0.160322 9 6 0 -1.075938 -0.448656 -2.046476 10 1 0 -1.999739 -0.986347 -2.166745 11 1 0 -1.140918 0.598967 -2.274088 12 6 0 1.331661 -0.445299 -2.076804 13 1 0 1.388764 0.601509 -2.309951 14 1 0 2.253246 -0.981742 -2.217485 15 1 0 0.127421 -2.183065 -2.251547 16 6 0 0.126374 -1.107575 -2.253380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075670 0.000000 3 H 1.074173 1.806094 0.000000 4 C 2.408102 3.376284 2.692995 0.000000 5 H 2.689752 3.743372 2.528808 1.074216 0.000000 6 H 3.377111 4.254474 3.745505 1.075507 1.806199 7 H 2.121583 2.441868 3.057322 2.121332 3.057273 8 C 1.386748 2.131220 2.125820 1.386512 2.124883 9 C 3.157329 4.043820 3.444616 2.040258 2.393398 10 H 4.046052 5.006824 4.163040 2.470529 2.550564 11 H 3.438804 4.152424 4.003667 2.399849 3.101571 12 C 2.040922 2.474348 2.393864 3.155230 3.430876 13 H 2.397127 2.552314 3.098663 3.444494 3.998387 14 H 2.471258 2.643083 2.545180 4.040340 4.142864 15 H 3.207989 4.049407 2.910739 3.198295 2.891003 16 C 2.681847 3.482869 2.761721 2.676730 2.748272 6 7 8 9 10 6 H 0.000000 7 H 2.444225 0.000000 8 C 2.132250 1.075448 0.000000 9 C 2.472981 3.207740 2.680500 0.000000 10 H 2.635817 4.044173 3.479607 1.075632 0.000000 11 H 2.560539 2.910769 2.760218 1.074032 1.806188 12 C 4.046329 3.215150 2.683262 2.407792 3.376247 13 H 4.165879 2.923392 2.766916 2.692030 3.744830 14 H 5.005504 4.053500 3.481736 3.375928 4.253290 15 H 4.037067 4.428440 3.571176 2.120920 2.442158 16 C 3.478479 3.577542 2.873004 1.386556 2.131327 11 12 13 14 15 11 H 0.000000 12 C 2.691293 0.000000 13 H 2.529938 1.073977 0.000000 14 H 3.744622 1.075584 1.806257 0.000000 15 H 3.057596 2.121451 3.057491 2.442021 0.000000 16 C 2.125734 1.386544 2.125512 2.130894 1.075491 16 16 C 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 0.999456 1.195356 -0.255066 2 1 0 1.328118 2.113007 0.199867 3 1 0 0.830234 1.262583 -1.313694 4 6 0 0.973058 -1.212589 -0.262340 5 1 0 0.794851 -1.265969 -1.320326 6 1 0 1.284727 -2.141208 0.181784 7 1 0 1.808777 -0.022509 1.282112 8 6 0 1.408970 -0.015025 0.283770 9 6 0 -0.998223 -1.194045 0.263362 10 1 0 -1.325306 -2.115402 -0.185082 11 1 0 -0.828764 -1.253094 1.322296 12 6 0 -0.976303 1.213637 0.256215 13 1 0 -0.809812 1.276763 1.315329 14 1 0 -1.284430 2.137666 -0.199976 15 1 0 -1.798079 0.012118 -1.287026 16 6 0 -1.407011 0.012007 -0.285154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5989953 4.0083084 2.4686533 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 231.6657885220 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) = -231.619108353 A.U. after 11 cycles Convg = 0.5565D-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 0.000217797 -0.000718024 -0.002574211 2 1 -0.000009329 -0.000218572 0.000102942 3 1 0.000500063 0.000606242 0.001136774 4 6 -0.000417478 -0.000851737 -0.002744440 5 1 -0.000635592 0.000670716 0.001333125 6 1 0.000015597 -0.000053478 0.000131227 7 1 -0.000011706 0.000146274 -0.000404120 8 6 0.000193898 0.000086730 0.003787409 9 6 -0.000408937 0.000269189 0.002786670 10 1 0.000002579 0.000194478 -0.000179126 11 1 -0.000505947 -0.000469498 -0.001007362 12 6 0.000462515 0.000457831 0.002660756 13 1 0.000488186 -0.000437793 -0.001086778 14 1 0.000050465 0.000242893 -0.000210043 15 1 0.000041961 -0.000121214 0.000217698 16 6 0.000015929 0.000195964 -0.003950521 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950521 RMS 0.001201654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000608672 RMS 0.000169388 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 --- -0.02364 0.00241 0.00607 0.00746 0.00780 Eigenvalues --- 0.00850 0.00851 0.00992 0.01120 0.01201 Eigenvalues --- 0.01237 0.01246 0.01290 0.01326 0.01462 Eigenvalues --- 0.01529 0.01611 0.01826 0.01991 0.02082 Eigenvalues --- 0.03035 0.03339 0.03554 0.04390 0.05446 Eigenvalues --- 0.06065 0.06119 0.07226 0.18745 0.23382 Eigenvalues --- 0.23766 0.26427 0.26520 0.28606 0.28644 Eigenvalues --- 0.28965 0.31427 0.31848 0.31949 0.33685 Eigenvalues --- 0.39053 0.39104 Eigenvectors required to have negative eigenvalues: R14 R4 R8 R15 R20 1 0.30594 -0.30183 -0.21243 0.20751 0.18850 R6 D7 D30 D108 D94 1 -0.18712 -0.12083 0.11986 0.11918 -0.11769 RFO step: Lambda0=7.667257853D-08 Lambda=-4.10767825D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00522607 RMS(Int)= 0.00009042 Iteration 2 RMS(Cart)= 0.00004403 RMS(Int)= 0.00006677 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03272 0.00006 0.00000 0.00034 0.00034 2.03306 R2 2.02989 -0.00028 0.00000 0.00054 0.00066 2.03055 R3 2.62057 0.00044 0.00000 0.00457 0.00462 2.62520 R4 3.85678 -0.00036 0.00000 -0.03585 -0.03584 3.82094 R5 4.52991 -0.00003 0.00000 -0.00608 -0.00611 4.52380 R6 4.67000 -0.00021 0.00000 -0.02302 -0.02299 4.64701 R7 5.06796 0.00016 0.00000 -0.00802 -0.00806 5.05990 R8 4.67584 -0.00027 0.00000 -0.02950 -0.02947 4.64637 R9 4.52375 -0.00002 0.00000 -0.00075 -0.00081 4.52294 R10 5.21890 0.00051 0.00000 0.02986 0.02986 5.24875 R11 2.02997 -0.00030 0.00000 0.00062 0.00077 2.03074 R12 2.03241 0.00010 0.00000 0.00061 0.00062 2.03304 R13 2.62013 0.00052 0.00000 0.00506 0.00514 2.62527 R14 3.85553 -0.00038 0.00000 -0.03654 -0.03656 3.81897 R15 4.66862 -0.00025 0.00000 -0.02346 -0.02346 4.64516 R16 4.53506 -0.00007 0.00000 -0.01196 -0.01196 4.52309 R17 5.05829 0.00019 0.00000 -0.00024 -0.00034 5.05795 R18 4.52287 -0.00002 0.00000 -0.00044 -0.00049 4.52238 R19 5.19348 0.00061 0.00000 0.04890 0.04886 5.24234 R20 4.67326 -0.00023 0.00000 -0.02702 -0.02698 4.64628 R21 2.03230 0.00014 0.00000 0.00055 0.00055 2.03285 R22 5.06541 0.00015 0.00000 -0.00834 -0.00843 5.05698 R23 5.21606 0.00045 0.00000 0.02709 0.02709 5.24314 R24 5.07063 0.00016 0.00000 -0.00963 -0.00965 5.06098 R25 5.22871 0.00047 0.00000 0.02216 0.02216 5.25088 R26 5.42919 0.00034 0.00000 0.01287 0.01291 5.44210 R27 2.03265 0.00006 0.00000 0.00039 0.00043 2.03308 R28 2.02963 -0.00017 0.00000 0.00062 0.00070 2.03032 R29 2.62021 0.00044 0.00000 0.00499 0.00508 2.62529 R30 2.02952 -0.00018 0.00000 0.00076 0.00084 2.03036 R31 2.03256 0.00007 0.00000 0.00065 0.00066 2.03322 R32 2.62019 0.00045 0.00000 0.00499 0.00503 2.62522 R33 2.03238 0.00012 0.00000 0.00051 0.00051 2.03290 A1 1.99495 -0.00010 0.00000 -0.00901 -0.00916 1.98579 A2 2.08293 0.00000 0.00000 -0.00518 -0.00523 2.07770 A3 1.49530 0.00003 0.00000 -0.00160 -0.00158 1.49372 A4 1.51843 -0.00002 0.00000 0.00157 0.00157 1.52000 A5 2.28543 0.00008 0.00000 0.00246 0.00245 2.28787 A6 2.07611 -0.00009 0.00000 -0.00113 -0.00139 2.07473 A7 2.12305 0.00020 0.00000 0.01730 0.01723 2.14028 A8 1.42277 0.00022 0.00000 0.01296 0.01296 1.43573 A9 2.21063 0.00012 0.00000 0.01132 0.01131 2.22194 A10 0.75963 -0.00003 0.00000 0.00047 0.00042 0.76005 A11 0.85671 0.00002 0.00000 0.00225 0.00223 0.85894 A12 0.84894 0.00011 0.00000 0.00237 0.00236 0.85129 A13 1.99531 -0.00011 0.00000 -0.00951 -0.00974 1.98556 A14 2.07487 -0.00008 0.00000 -0.00111 -0.00139 2.07348 A15 1.42862 0.00023 0.00000 0.00992 0.00997 1.43859 A16 2.12344 0.00023 0.00000 0.01811 0.01797 2.14141 A17 2.08519 -0.00001 0.00000 -0.00623 -0.00627 2.07892 A18 1.51192 0.00001 0.00000 0.00664 0.00666 1.51858 A19 1.50107 0.00004 0.00000 -0.00411 -0.00407 1.49701 A20 2.28657 0.00010 0.00000 0.00279 0.00273 2.28930 A21 2.20906 0.00011 0.00000 0.01198 0.01192 2.22098 A22 0.75932 -0.00002 0.00000 0.00093 0.00089 0.76021 A23 0.85030 0.00010 0.00000 0.00143 0.00143 0.85173 A24 0.85761 0.00001 0.00000 0.00150 0.00148 0.85909 A25 2.10365 -0.00002 0.00000 -0.00165 -0.00189 2.10176 A26 2.06753 -0.00003 0.00000 -0.00391 -0.00406 2.06348 A27 1.68681 -0.00002 0.00000 -0.00738 -0.00740 1.67942 A28 1.87369 -0.00008 0.00000 -0.00791 -0.00794 1.86575 A29 2.06747 -0.00003 0.00000 -0.00356 -0.00365 2.06382 A30 1.68301 -0.00001 0.00000 -0.00439 -0.00444 1.67857 A31 1.87337 -0.00007 0.00000 -0.00738 -0.00741 1.86596 A32 1.91544 -0.00008 0.00000 -0.00647 -0.00651 1.90892 A33 1.51977 -0.00002 0.00000 -0.00556 -0.00555 1.51422 A34 1.92111 -0.00009 0.00000 -0.01073 -0.01077 1.91034 A35 1.52605 -0.00003 0.00000 -0.00995 -0.00996 1.51609 A36 2.15109 -0.00010 0.00000 -0.01297 -0.01303 2.13807 A37 0.93107 0.00015 0.00000 0.00321 0.00317 0.93423 A38 1.03335 0.00009 0.00000 0.00323 0.00318 1.03653 A39 1.03395 0.00009 0.00000 0.00270 0.00266 1.03661 A40 0.95088 0.00011 0.00000 0.00403 0.00400 0.95488 A41 0.77290 -0.00003 0.00000 -0.00238 -0.00240 0.77050 A42 0.77196 -0.00003 0.00000 -0.00184 -0.00187 0.77009 A43 0.75984 -0.00004 0.00000 0.00041 0.00035 0.76019 A44 0.85723 0.00001 0.00000 0.00192 0.00190 0.85913 A45 1.49693 0.00007 0.00000 -0.00083 -0.00075 1.49618 A46 2.13239 0.00013 0.00000 0.00995 0.00978 2.14217 A47 0.84956 0.00012 0.00000 0.00247 0.00248 0.85204 A48 1.50965 0.00001 0.00000 0.00838 0.00838 1.51803 A49 1.43620 0.00016 0.00000 0.00306 0.00307 1.43927 A50 2.20466 0.00016 0.00000 0.01669 0.01665 2.22131 A51 2.28236 0.00013 0.00000 0.00643 0.00639 2.28875 A52 1.99537 -0.00010 0.00000 -0.00943 -0.00965 1.98573 A53 2.08344 0.00001 0.00000 -0.00552 -0.00563 2.07781 A54 2.07644 -0.00010 0.00000 -0.00197 -0.00220 2.07425 A55 0.75948 -0.00004 0.00000 0.00073 0.00069 0.76017 A56 0.84834 0.00010 0.00000 0.00291 0.00290 0.85125 A57 1.42702 0.00018 0.00000 0.00933 0.00931 1.43633 A58 1.51565 0.00000 0.00000 0.00463 0.00463 1.52028 A59 2.20858 0.00012 0.00000 0.01286 0.01286 2.22144 A60 0.85695 0.00000 0.00000 0.00197 0.00194 0.85889 A61 2.12768 0.00014 0.00000 0.01342 0.01334 2.14101 A62 1.49119 0.00009 0.00000 0.00260 0.00263 1.49382 A63 2.28154 0.00011 0.00000 0.00646 0.00646 2.28799 A64 1.99564 -0.00012 0.00000 -0.00961 -0.00978 1.98586 A65 2.07617 -0.00008 0.00000 -0.00121 -0.00142 2.07475 A66 2.08281 0.00002 0.00000 -0.00525 -0.00535 2.07746 A67 0.93217 0.00015 0.00000 0.00220 0.00217 0.93434 A68 1.03619 0.00007 0.00000 0.00052 0.00047 1.03666 A69 1.68586 -0.00002 0.00000 -0.00761 -0.00765 1.67821 A70 1.91419 -0.00006 0.00000 -0.00418 -0.00424 1.90996 A71 1.03565 0.00006 0.00000 0.00122 0.00117 1.03682 A72 0.95361 0.00008 0.00000 0.00140 0.00139 0.95500 A73 0.77274 -0.00005 0.00000 -0.00246 -0.00249 0.77025 A74 1.87798 -0.00012 0.00000 -0.01204 -0.01208 1.86590 A75 1.51836 0.00003 0.00000 -0.00283 -0.00285 1.51551 A76 1.68801 0.00000 0.00000 -0.00822 -0.00821 1.67980 A77 1.90848 -0.00006 0.00000 -0.00024 -0.00031 1.90818 A78 0.77408 -0.00004 0.00000 -0.00361 -0.00364 0.77044 A79 1.87673 -0.00009 0.00000 -0.01055 -0.01057 1.86616 A80 1.51125 0.00004 0.00000 0.00211 0.00211 1.51337 A81 2.14227 -0.00005 0.00000 -0.00493 -0.00498 2.13728 A82 2.10340 0.00002 0.00000 -0.00169 -0.00199 2.10141 A83 2.06668 -0.00006 0.00000 -0.00296 -0.00298 2.06370 A84 2.06756 -0.00005 0.00000 -0.00369 -0.00375 2.06381 D1 3.11317 -0.00007 0.00000 -0.00924 -0.00924 3.10394 D2 0.29254 0.00025 0.00000 0.02332 0.02326 0.31580 D3 2.33019 0.00013 0.00000 0.00901 0.00896 2.33916 D4 1.97217 0.00017 0.00000 0.01061 0.01059 1.98276 D5 -0.58216 -0.00047 0.00000 -0.04209 -0.04206 -0.62422 D6 2.88039 -0.00015 0.00000 -0.00954 -0.00957 2.87083 D7 -1.36514 -0.00027 0.00000 -0.02384 -0.02386 -1.38900 D8 -1.72316 -0.00023 0.00000 -0.02224 -0.02223 -1.74540 D9 1.19167 -0.00014 0.00000 -0.01631 -0.01625 1.17543 D10 -1.62896 0.00018 0.00000 0.01625 0.01625 -1.61271 D11 0.40870 0.00007 0.00000 0.00194 0.00195 0.41065 D12 0.05067 0.00011 0.00000 0.00354 0.00358 0.05425 D13 -2.55667 0.00000 0.00000 0.00492 0.00488 -2.55179 D14 -3.01948 0.00013 0.00000 0.00785 0.00788 -3.01160 D15 -2.14793 -0.00009 0.00000 -0.00690 -0.00684 -2.15478 D16 1.98209 0.00000 0.00000 0.00182 0.00185 1.98394 D17 -2.07037 -0.00010 0.00000 -0.00177 -0.00183 -2.07221 D18 -2.53318 0.00003 0.00000 0.00116 0.00116 -2.53202 D19 -1.66163 -0.00019 0.00000 -0.01359 -0.01356 -1.67519 D20 2.46839 -0.00010 0.00000 -0.00486 -0.00486 2.46353 D21 -3.09972 0.00001 0.00000 -0.00014 -0.00017 -3.09989 D22 2.72066 0.00013 0.00000 0.00279 0.00282 2.72349 D23 -2.69098 -0.00009 0.00000 -0.01197 -0.01190 -2.70287 D24 1.43905 0.00000 0.00000 -0.00324 -0.00320 1.43585 D25 -2.03159 0.00002 0.00000 0.00247 0.00251 -2.02908 D26 0.57323 0.00050 0.00000 0.04859 0.04857 0.62180 D27 -2.88931 0.00018 0.00000 0.01597 0.01600 -2.87331 D28 1.35194 0.00031 0.00000 0.03327 0.03330 1.38524 D29 1.70693 0.00027 0.00000 0.03354 0.03351 1.74044 D30 -3.11930 0.00007 0.00000 0.01239 0.01240 -3.10690 D31 -0.29866 -0.00025 0.00000 -0.02023 -0.02017 -0.31883 D32 -2.34060 -0.00012 0.00000 -0.00294 -0.00287 -2.34347 D33 -1.98561 -0.00016 0.00000 -0.00267 -0.00265 -1.98826 D34 -1.20681 0.00016 0.00000 0.02664 0.02664 -1.18017 D35 1.61383 -0.00015 0.00000 -0.00598 -0.00594 1.60790 D36 -0.42810 -0.00003 0.00000 0.01131 0.01136 -0.41674 D37 -0.07312 -0.00007 0.00000 0.01158 0.01158 -0.06154 D38 2.56368 -0.00004 0.00000 -0.00890 -0.00891 2.55478 D39 3.02473 -0.00016 0.00000 -0.01074 -0.01077 3.01396 D40 2.16617 0.00004 0.00000 -0.00522 -0.00520 2.16097 D41 -1.96392 -0.00004 0.00000 -0.01354 -0.01357 -1.97748 D42 3.08483 0.00001 0.00000 0.01011 0.01009 3.09492 D43 -2.73731 -0.00011 0.00000 0.00828 0.00822 -2.72908 D44 2.68732 0.00009 0.00000 0.01380 0.01379 2.70111 D45 -1.44277 0.00000 0.00000 0.00547 0.00543 -1.43734 D46 2.05703 0.00009 0.00000 0.01024 0.01027 2.06730 D47 2.51808 -0.00003 0.00000 0.00841 0.00840 2.52648 D48 1.65952 0.00017 0.00000 0.01393 0.01397 1.67349 D49 -2.47057 0.00009 0.00000 0.00560 0.00560 -2.46496 D50 2.04502 -0.00004 0.00000 -0.01048 -0.01048 2.03453 D51 1.65896 0.00018 0.00000 0.01460 0.01465 1.67361 D52 2.68805 0.00005 0.00000 0.01302 0.01300 2.70105 D53 2.16356 0.00004 0.00000 -0.00350 -0.00350 2.16006 D54 -2.46915 0.00010 0.00000 0.00401 0.00402 -2.46513 D55 -1.44007 -0.00003 0.00000 0.00243 0.00237 -1.43770 D56 -1.96455 -0.00003 0.00000 -0.01409 -0.01413 -1.97868 D57 2.05473 0.00013 0.00000 0.01241 0.01245 2.06718 D58 3.08381 0.00000 0.00000 0.01084 0.01080 3.09461 D59 2.55933 0.00000 0.00000 -0.00568 -0.00570 2.55363 D60 2.51586 0.00003 0.00000 0.01038 0.01040 2.52625 D61 -2.73825 -0.00010 0.00000 0.00880 0.00875 -2.72950 D62 3.02045 -0.00011 0.00000 -0.00772 -0.00775 3.01270 D63 0.89691 -0.00008 0.00000 0.00248 0.00246 0.89937 D64 -2.69333 -0.00004 0.00000 -0.00991 -0.00984 -2.70317 D65 -1.66403 -0.00015 0.00000 -0.01127 -0.01125 -1.67528 D66 -2.14941 -0.00006 0.00000 -0.00532 -0.00526 -2.15466 D67 1.43466 0.00003 0.00000 0.00040 0.00044 1.43510 D68 2.46396 -0.00007 0.00000 -0.00096 -0.00097 2.46299 D69 1.97858 0.00001 0.00000 0.00499 0.00502 1.98361 D70 -3.10032 0.00003 0.00000 0.00036 0.00034 -3.09998 D71 -2.07102 -0.00007 0.00000 -0.00100 -0.00106 -2.07209 D72 -2.55640 0.00001 0.00000 0.00495 0.00493 -2.55147 D73 2.72098 0.00013 0.00000 0.00253 0.00254 2.72352 D74 -2.53290 0.00002 0.00000 0.00117 0.00114 -2.53177 D75 -3.01828 0.00011 0.00000 0.00711 0.00713 -3.01115 D76 -0.90841 0.00009 0.00000 0.00535 0.00536 -0.90305 D77 2.42514 -0.00010 0.00000 -0.00465 -0.00466 2.42048 D78 -2.42446 0.00012 0.00000 0.00313 0.00319 -2.42127 D79 -3.13351 -0.00002 0.00000 -0.00594 -0.00592 -3.13943 D80 3.13333 0.00002 0.00000 0.00585 0.00584 3.13917 D81 -1.71628 0.00025 0.00000 0.01363 0.01369 -1.70259 D82 -2.42533 0.00011 0.00000 0.00456 0.00458 -2.42074 D83 1.70260 -0.00021 0.00000 -0.00470 -0.00476 1.69784 D84 3.13619 0.00001 0.00000 0.00308 0.00309 3.13928 D85 2.42714 -0.00012 0.00000 -0.00599 -0.00602 2.42112 D86 -0.43166 0.00001 0.00000 0.01372 0.01383 -0.41783 D87 -0.07659 -0.00004 0.00000 0.01394 0.01398 -0.06260 D88 -1.21362 0.00022 0.00000 0.03193 0.03199 -1.18162 D89 1.60351 -0.00010 0.00000 0.00246 0.00255 1.60606 D90 -2.33525 -0.00015 0.00000 -0.00771 -0.00764 -2.34289 D91 -1.98018 -0.00020 0.00000 -0.00748 -0.00748 -1.98766 D92 -3.11721 0.00007 0.00000 0.01051 0.01053 -3.10668 D93 -0.30008 -0.00025 0.00000 -0.01897 -0.01892 -0.31899 D94 1.35747 0.00027 0.00000 0.02858 0.02861 1.38608 D95 1.71255 0.00022 0.00000 0.02881 0.02876 1.74131 D96 0.57552 0.00048 0.00000 0.04680 0.04677 0.62229 D97 -2.89054 0.00016 0.00000 0.01732 0.01733 -2.87321 D98 0.41164 0.00001 0.00000 -0.00063 -0.00065 0.41099 D99 0.05277 0.00008 0.00000 0.00165 0.00167 0.05445 D100 1.19854 -0.00022 0.00000 -0.02278 -0.02273 1.17581 D101 -1.61843 0.00010 0.00000 0.00658 0.00657 -1.61186 D102 -1.36688 -0.00026 0.00000 -0.02228 -0.02230 -1.38918 D103 -1.72574 -0.00020 0.00000 -0.02000 -0.01998 -1.74572 D104 -0.57998 -0.00049 0.00000 -0.04443 -0.04438 -0.62436 D105 2.88624 -0.00017 0.00000 -0.01507 -0.01507 2.87116 D106 2.32701 0.00014 0.00000 0.01229 0.01222 2.33923 D107 1.96815 0.00020 0.00000 0.01457 0.01454 1.98269 D108 3.11392 -0.00009 0.00000 -0.00986 -0.00986 3.10405 D109 0.29695 0.00023 0.00000 0.01950 0.01944 0.31639 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.028496 0.001800 NO RMS Displacement 0.005223 0.001200 NO Predicted change in Energy=-2.135380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358632 -0.204790 -0.059603 2 1 0 2.277529 0.340925 0.063970 3 1 0 1.438624 -1.248508 0.182986 4 6 0 -1.052410 -0.218258 -0.027973 5 1 0 -1.112450 -1.263385 0.214764 6 1 0 -1.974456 0.315343 0.122115 7 1 0 0.146401 1.521596 0.165874 8 6 0 0.152219 0.445872 0.166374 9 6 0 -1.077174 -0.449514 -2.035456 10 1 0 -1.997404 -0.992551 -2.160994 11 1 0 -1.153985 0.594572 -2.276955 12 6 0 1.333662 -0.440768 -2.067587 13 1 0 1.397479 0.603392 -2.312613 14 1 0 2.253999 -0.978138 -2.215379 15 1 0 0.131719 -2.178596 -2.260085 16 6 0 0.127852 -1.102840 -2.261452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 H 1.074521 1.801172 0.000000 4 C 2.411287 3.377814 2.703917 0.000000 5 H 2.702248 3.753465 2.551315 1.074623 0.000000 6 H 3.378318 4.252459 3.754790 1.075837 1.801116 7 H 2.121497 2.438458 3.056731 2.121748 3.056667 8 C 1.389193 2.130362 2.127448 1.389233 2.126802 9 C 3.145955 4.035643 3.448060 2.020910 2.393140 10 H 4.037250 5.000367 4.167259 2.458113 2.549651 11 H 3.445123 4.161677 4.021178 2.393519 3.108438 12 C 2.021956 2.458753 2.393436 3.146883 3.445182 13 H 2.393893 2.547847 3.107932 3.449151 4.021471 14 H 2.459090 2.633613 2.547566 4.036645 4.161723 15 H 3.200522 4.043973 2.922611 3.198032 2.917266 16 C 2.677584 3.480396 2.777521 2.676552 2.774125 6 7 8 9 10 6 H 0.000000 7 H 2.440285 0.000000 8 C 2.131136 1.075740 0.000000 9 C 2.458705 3.198165 2.676037 0.000000 10 H 2.631292 4.041181 3.479451 1.075859 0.000000 11 H 2.550819 2.918525 2.774551 1.074400 1.801044 12 C 4.038581 3.201376 2.678156 2.411066 3.377749 13 H 4.169030 2.924242 2.778644 2.703578 3.754364 14 H 5.001680 4.044874 3.481096 3.377652 4.251775 15 H 4.041112 4.424580 3.574346 2.121700 2.439199 16 C 3.480278 3.574902 2.879834 1.389244 2.130486 11 12 13 14 15 11 H 0.000000 12 C 2.702619 0.000000 13 H 2.551728 1.074421 0.000000 14 H 3.753873 1.075932 1.801199 0.000000 15 H 3.056760 2.121736 3.056855 2.438682 0.000000 16 C 2.127100 1.389208 2.127392 2.130299 1.075764 16 16 C 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 0.972789 1.209731 -0.255885 2 1 0 1.292432 2.130844 0.198897 3 1 0 0.818997 1.280975 -1.316954 4 6 0 0.982203 -1.201536 -0.257865 5 1 0 0.827156 -1.270326 -1.319017 6 1 0 1.310569 -2.121572 0.192840 7 1 0 1.804052 0.006282 1.280820 8 6 0 1.412686 0.005380 0.278799 9 6 0 -0.971697 -1.209309 0.258170 10 1 0 -1.292203 -2.131720 -0.193390 11 1 0 -0.816736 -1.277379 1.319156 12 6 0 -0.983300 1.201728 0.255937 13 1 0 -0.830713 1.274310 1.316988 14 1 0 -1.310912 2.120011 -0.199098 15 1 0 -1.803174 -0.009222 -1.281325 16 6 0 -1.412592 -0.006361 -0.278975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929769 4.0307621 2.4719665 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 231.7527201344 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) = -231.619319312 A.U. after 11 cycles Convg = 0.8468D-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 0.000072953 -0.000161233 0.000090460 2 1 0.000065092 0.000123175 -0.000061916 3 1 -0.000072883 0.000193101 -0.000089129 4 6 -0.000076878 -0.000462569 -0.000076800 5 1 -0.000015773 0.000254898 -0.000059139 6 1 -0.000015849 0.000210180 -0.000114142 7 1 -0.000023568 0.000052400 0.000017110 8 6 0.000154380 -0.000203382 0.000029320 9 6 -0.000247051 0.000093697 0.000056239 10 1 -0.000064653 -0.000134724 0.000101013 11 1 0.000028913 -0.000104776 0.000037720 12 6 0.000080922 -0.000026672 -0.000104444 13 1 -0.000069737 -0.000117670 0.000102329 14 1 0.000038920 -0.000072318 0.000104285 15 1 0.000003398 -0.000022690 -0.000034816 16 6 0.000141815 0.000378583 0.000001910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462569 RMS 0.000135692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000173532 RMS 0.000032633 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 --- -0.02358 0.00234 0.00606 0.00728 0.00779 Eigenvalues --- 0.00817 0.00851 0.00991 0.01118 0.01199 Eigenvalues --- 0.01234 0.01243 0.01295 0.01324 0.01482 Eigenvalues --- 0.01564 0.01608 0.01821 0.01991 0.02075 Eigenvalues --- 0.03029 0.03330 0.03547 0.04378 0.05404 Eigenvalues --- 0.06014 0.06072 0.07162 0.18684 0.23324 Eigenvalues --- 0.23711 0.26366 0.26456 0.28532 0.28562 Eigenvalues --- 0.28889 0.31403 0.31816 0.31903 0.33659 Eigenvalues --- 0.39052 0.39102 Eigenvectors required to have negative eigenvalues: R14 R4 R8 R15 R20 1 -0.30909 0.30040 0.21042 -0.20904 -0.19021 R6 D108 R22 D7 D30 1 0.18557 -0.11873 -0.11869 0.11858 -0.11836 RFO step: Lambda0=2.671175350D-07 Lambda=-5.62727047D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121219 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00008 0.00000 0.00021 0.00021 2.03327 R2 2.03055 -0.00015 0.00000 -0.00042 -0.00043 2.03012 R3 2.62520 0.00001 0.00000 0.00021 0.00022 2.62541 R4 3.82094 0.00001 0.00000 -0.00235 -0.00235 3.81860 R5 4.52380 -0.00003 0.00000 -0.00241 -0.00241 4.52140 R6 4.64701 -0.00001 0.00000 -0.00341 -0.00341 4.64360 R7 5.05990 0.00001 0.00000 -0.00129 -0.00129 5.05861 R8 4.64637 0.00002 0.00000 -0.00273 -0.00273 4.64364 R9 4.52294 -0.00004 0.00000 -0.00137 -0.00137 4.52157 R10 5.24875 -0.00002 0.00000 -0.00075 -0.00075 5.24800 R11 2.03074 -0.00017 0.00000 -0.00067 -0.00067 2.03008 R12 2.03304 0.00010 0.00000 0.00021 0.00021 2.03325 R13 2.62527 0.00009 0.00000 0.00019 0.00020 2.62547 R14 3.81897 -0.00004 0.00000 -0.00104 -0.00104 3.81793 R15 4.64516 -0.00001 0.00000 -0.00199 -0.00199 4.64317 R16 4.52309 -0.00003 0.00000 -0.00214 -0.00214 4.52095 R17 5.05795 -0.00001 0.00000 0.00018 0.00017 5.05812 R18 4.52238 -0.00007 0.00000 -0.00194 -0.00194 4.52043 R19 5.24234 0.00000 0.00000 0.00395 0.00395 5.24629 R20 4.64628 -0.00003 0.00000 -0.00293 -0.00293 4.64335 R21 2.03285 0.00005 0.00000 0.00021 0.00021 2.03306 R22 5.05698 0.00003 0.00000 0.00125 0.00124 5.05822 R23 5.24314 0.00002 0.00000 0.00379 0.00379 5.24693 R24 5.06098 0.00000 0.00000 -0.00210 -0.00210 5.05888 R25 5.25088 -0.00004 0.00000 -0.00262 -0.00262 5.24826 R26 5.44210 -0.00004 0.00000 -0.00123 -0.00123 5.44087 R27 2.03308 0.00009 0.00000 0.00016 0.00017 2.03324 R28 2.03032 -0.00008 0.00000 -0.00024 -0.00024 2.03009 R29 2.62529 0.00009 0.00000 0.00012 0.00012 2.62542 R30 2.03036 -0.00009 0.00000 -0.00032 -0.00032 2.03004 R31 2.03322 0.00004 0.00000 0.00008 0.00008 2.03329 R32 2.62522 0.00000 0.00000 0.00015 0.00015 2.62537 R33 2.03290 0.00002 0.00000 0.00017 0.00017 2.03307 A1 1.98579 0.00004 0.00000 0.00061 0.00061 1.98640 A2 2.07770 0.00002 0.00000 -0.00038 -0.00038 2.07732 A3 1.49372 0.00000 0.00000 -0.00066 -0.00066 1.49306 A4 1.52000 -0.00002 0.00000 -0.00038 -0.00038 1.51962 A5 2.28787 -0.00002 0.00000 -0.00031 -0.00031 2.28756 A6 2.07473 -0.00005 0.00000 -0.00020 -0.00020 2.07452 A7 2.14028 0.00000 0.00000 0.00077 0.00077 2.14105 A8 1.43573 0.00002 0.00000 0.00026 0.00026 1.43599 A9 2.22194 0.00000 0.00000 0.00032 0.00032 2.22227 A10 0.76005 0.00000 0.00000 0.00061 0.00061 0.76066 A11 0.85894 -0.00003 0.00000 0.00028 0.00029 0.85922 A12 0.85129 0.00002 0.00000 0.00039 0.00039 0.85168 A13 1.98556 0.00003 0.00000 0.00070 0.00070 1.98626 A14 2.07348 -0.00003 0.00000 0.00104 0.00104 2.07452 A15 1.43859 0.00002 0.00000 -0.00249 -0.00249 1.43610 A16 2.14141 0.00002 0.00000 -0.00052 -0.00053 2.14088 A17 2.07892 0.00000 0.00000 -0.00137 -0.00138 2.07754 A18 1.51858 -0.00003 0.00000 0.00074 0.00075 1.51933 A19 1.49701 -0.00002 0.00000 -0.00338 -0.00337 1.49363 A20 2.28930 -0.00001 0.00000 -0.00145 -0.00146 2.28784 A21 2.22098 0.00003 0.00000 0.00127 0.00126 2.22224 A22 0.76021 0.00002 0.00000 0.00048 0.00048 0.76069 A23 0.85173 0.00005 0.00000 0.00011 0.00011 0.85184 A24 0.85909 -0.00001 0.00000 0.00017 0.00017 0.85927 A25 2.10176 0.00002 0.00000 0.00110 0.00110 2.10286 A26 2.06348 -0.00001 0.00000 -0.00052 -0.00052 2.06295 A27 1.67942 0.00004 0.00000 0.00000 0.00000 1.67942 A28 1.86575 0.00001 0.00000 0.00050 0.00050 1.86624 A29 2.06382 -0.00001 0.00000 -0.00092 -0.00092 2.06291 A30 1.67857 0.00001 0.00000 0.00064 0.00064 1.67921 A31 1.86596 -0.00001 0.00000 0.00025 0.00025 1.86620 A32 1.90892 -0.00002 0.00000 0.00037 0.00037 1.90929 A33 1.51422 0.00000 0.00000 0.00061 0.00061 1.51483 A34 1.91034 -0.00001 0.00000 -0.00081 -0.00081 1.90953 A35 1.51609 0.00001 0.00000 -0.00094 -0.00094 1.51515 A36 2.13807 -0.00002 0.00000 -0.00058 -0.00058 2.13748 A37 0.93423 0.00003 0.00000 0.00057 0.00057 0.93480 A38 1.03653 0.00001 0.00000 0.00091 0.00091 1.03744 A39 1.03661 0.00001 0.00000 0.00079 0.00079 1.03740 A40 0.95488 0.00000 0.00000 0.00132 0.00132 0.95619 A41 0.77050 -0.00001 0.00000 -0.00012 -0.00012 0.77038 A42 0.77009 -0.00002 0.00000 0.00025 0.00025 0.77033 A43 0.76019 0.00000 0.00000 0.00052 0.00053 0.76072 A44 0.85913 -0.00002 0.00000 0.00018 0.00018 0.85931 A45 1.49618 0.00000 0.00000 -0.00269 -0.00269 1.49349 A46 2.14217 -0.00001 0.00000 -0.00092 -0.00092 2.14125 A47 0.85204 0.00004 0.00000 -0.00021 -0.00021 0.85183 A48 1.51803 -0.00002 0.00000 0.00120 0.00121 1.51924 A49 1.43927 0.00001 0.00000 -0.00287 -0.00287 1.43640 A50 2.22131 0.00001 0.00000 0.00089 0.00088 2.22219 A51 2.28875 0.00000 0.00000 -0.00101 -0.00102 2.28773 A52 1.98573 0.00004 0.00000 0.00050 0.00050 1.98623 A53 2.07781 0.00003 0.00000 -0.00027 -0.00028 2.07754 A54 2.07425 -0.00007 0.00000 0.00022 0.00023 2.07447 A55 0.76017 0.00000 0.00000 0.00048 0.00048 0.76065 A56 0.85125 0.00002 0.00000 0.00042 0.00042 0.85167 A57 1.43633 0.00001 0.00000 -0.00041 -0.00041 1.43592 A58 1.52028 -0.00003 0.00000 -0.00068 -0.00068 1.51960 A59 2.22144 0.00002 0.00000 0.00069 0.00069 2.22213 A60 0.85889 -0.00004 0.00000 0.00026 0.00026 0.85915 A61 2.14101 -0.00002 0.00000 -0.00004 -0.00004 2.14097 A62 1.49382 0.00001 0.00000 -0.00079 -0.00079 1.49303 A63 2.28799 -0.00002 0.00000 -0.00051 -0.00051 2.28748 A64 1.98586 0.00004 0.00000 0.00055 0.00055 1.98640 A65 2.07475 -0.00006 0.00000 -0.00003 -0.00003 2.07471 A66 2.07746 0.00003 0.00000 -0.00020 -0.00020 2.07726 A67 0.93434 0.00003 0.00000 0.00051 0.00051 0.93484 A68 1.03666 0.00000 0.00000 0.00084 0.00084 1.03751 A69 1.67821 0.00003 0.00000 0.00105 0.00105 1.67926 A70 1.90996 -0.00001 0.00000 -0.00055 -0.00055 1.90941 A71 1.03682 0.00000 0.00000 0.00061 0.00061 1.03743 A72 0.95500 0.00000 0.00000 0.00122 0.00122 0.95622 A73 0.77025 -0.00003 0.00000 0.00007 0.00008 0.77033 A74 1.86590 -0.00001 0.00000 0.00033 0.00033 1.86623 A75 1.51551 0.00001 0.00000 -0.00051 -0.00051 1.51500 A76 1.67980 0.00004 0.00000 -0.00027 -0.00027 1.67954 A77 1.90818 -0.00002 0.00000 0.00107 0.00106 1.90924 A78 0.77044 -0.00002 0.00000 0.00001 0.00001 0.77045 A79 1.86616 0.00001 0.00000 0.00027 0.00027 1.86643 A80 1.51337 0.00001 0.00000 0.00137 0.00137 1.51474 A81 2.13728 -0.00001 0.00000 0.00009 0.00009 2.13737 A82 2.10141 0.00006 0.00000 0.00150 0.00150 2.10291 A83 2.06370 -0.00003 0.00000 -0.00073 -0.00072 2.06297 A84 2.06381 -0.00003 0.00000 -0.00095 -0.00095 2.06286 D1 3.10394 -0.00003 0.00000 -0.00123 -0.00123 3.10270 D2 0.31580 -0.00002 0.00000 0.00003 0.00003 0.31582 D3 2.33916 -0.00002 0.00000 0.00027 0.00027 2.33943 D4 1.98276 -0.00002 0.00000 0.00085 0.00085 1.98361 D5 -0.62422 0.00000 0.00000 -0.00099 -0.00099 -0.62521 D6 2.87083 0.00001 0.00000 0.00027 0.00027 2.87110 D7 -1.38900 0.00001 0.00000 0.00052 0.00052 -1.38848 D8 -1.74540 0.00001 0.00000 0.00110 0.00110 -1.74430 D9 1.17543 -0.00001 0.00000 -0.00055 -0.00055 1.17488 D10 -1.61271 -0.00001 0.00000 0.00071 0.00071 -1.61200 D11 0.41065 -0.00001 0.00000 0.00096 0.00096 0.41160 D12 0.05425 0.00000 0.00000 0.00154 0.00154 0.05579 D13 -2.55179 0.00000 0.00000 0.00144 0.00144 -2.55035 D14 -3.01160 0.00004 0.00000 0.00221 0.00221 -3.00940 D15 -2.15478 -0.00001 0.00000 -0.00089 -0.00089 -2.15566 D16 1.98394 0.00001 0.00000 -0.00040 -0.00040 1.98355 D17 -2.07221 -0.00002 0.00000 0.00107 0.00106 -2.07114 D18 -2.53202 0.00002 0.00000 0.00183 0.00183 -2.53019 D19 -1.67519 -0.00003 0.00000 -0.00126 -0.00126 -1.67646 D20 2.46353 -0.00001 0.00000 -0.00077 -0.00077 2.46276 D21 -3.09989 -0.00003 0.00000 0.00054 0.00053 -3.09935 D22 2.72349 0.00001 0.00000 0.00130 0.00130 2.72479 D23 -2.70287 -0.00005 0.00000 -0.00179 -0.00179 -2.70467 D24 1.43585 -0.00002 0.00000 -0.00130 -0.00130 1.43454 D25 -2.02908 -0.00001 0.00000 -0.00043 -0.00043 -2.02951 D26 0.62180 0.00002 0.00000 0.00268 0.00268 0.62448 D27 -2.87331 0.00001 0.00000 0.00150 0.00150 -2.87181 D28 1.38524 0.00002 0.00000 0.00240 0.00241 1.38764 D29 1.74044 0.00001 0.00000 0.00280 0.00280 1.74324 D30 -3.10690 0.00002 0.00000 0.00358 0.00358 -3.10332 D31 -0.31883 0.00002 0.00000 0.00240 0.00240 -0.31643 D32 -2.34347 0.00003 0.00000 0.00330 0.00331 -2.34016 D33 -1.98826 0.00002 0.00000 0.00370 0.00370 -1.98456 D34 -1.18017 -0.00001 0.00000 0.00442 0.00443 -1.17575 D35 1.60790 -0.00001 0.00000 0.00324 0.00325 1.61114 D36 -0.41674 -0.00001 0.00000 0.00415 0.00415 -0.41259 D37 -0.06154 -0.00001 0.00000 0.00455 0.00455 -0.05699 D38 2.55478 -0.00004 0.00000 -0.00385 -0.00384 2.55093 D39 3.01396 -0.00007 0.00000 -0.00407 -0.00407 3.00989 D40 2.16097 -0.00002 0.00000 -0.00434 -0.00434 2.15663 D41 -1.97748 -0.00004 0.00000 -0.00516 -0.00516 -1.98264 D42 3.09492 0.00002 0.00000 0.00363 0.00363 3.09855 D43 -2.72908 -0.00001 0.00000 0.00340 0.00340 -2.72568 D44 2.70111 0.00004 0.00000 0.00313 0.00313 2.70424 D45 -1.43734 0.00002 0.00000 0.00232 0.00232 -1.43502 D46 2.06730 0.00002 0.00000 0.00309 0.00309 2.07039 D47 2.52648 -0.00001 0.00000 0.00287 0.00287 2.52935 D48 1.67349 0.00004 0.00000 0.00260 0.00260 1.67609 D49 -2.46496 0.00002 0.00000 0.00178 0.00178 -2.46318 D50 2.03453 -0.00002 0.00000 -0.00433 -0.00433 2.03020 D51 1.67361 0.00003 0.00000 0.00247 0.00247 1.67609 D52 2.70105 0.00003 0.00000 0.00322 0.00322 2.70427 D53 2.16006 -0.00002 0.00000 -0.00343 -0.00343 2.15663 D54 -2.46513 0.00003 0.00000 0.00202 0.00202 -2.46311 D55 -1.43770 0.00002 0.00000 0.00277 0.00277 -1.43493 D56 -1.97868 -0.00002 0.00000 -0.00389 -0.00388 -1.98257 D57 2.06718 0.00002 0.00000 0.00317 0.00317 2.07035 D58 3.09461 0.00002 0.00000 0.00392 0.00392 3.09854 D59 2.55363 -0.00003 0.00000 -0.00273 -0.00273 2.55090 D60 2.52625 0.00000 0.00000 0.00300 0.00300 2.52925 D61 -2.72950 0.00000 0.00000 0.00375 0.00375 -2.72575 D62 3.01270 -0.00005 0.00000 -0.00291 -0.00291 3.00980 D63 0.89937 -0.00003 0.00000 0.00273 0.00273 0.90210 D64 -2.70317 -0.00003 0.00000 -0.00148 -0.00147 -2.70465 D65 -1.67528 -0.00002 0.00000 -0.00112 -0.00112 -1.67640 D66 -2.15466 0.00000 0.00000 -0.00088 -0.00088 -2.15554 D67 1.43510 -0.00002 0.00000 -0.00047 -0.00047 1.43462 D68 2.46299 -0.00001 0.00000 -0.00012 -0.00012 2.46287 D69 1.98361 0.00001 0.00000 0.00013 0.00013 1.98373 D70 -3.09998 -0.00002 0.00000 0.00068 0.00068 -3.09930 D71 -2.07209 -0.00002 0.00000 0.00103 0.00103 -2.07105 D72 -2.55147 0.00000 0.00000 0.00128 0.00128 -2.55019 D73 2.72352 0.00000 0.00000 0.00132 0.00132 2.72485 D74 -2.53177 0.00000 0.00000 0.00167 0.00167 -2.53009 D75 -3.01115 0.00002 0.00000 0.00192 0.00192 -3.00923 D76 -0.90305 0.00001 0.00000 0.00027 0.00027 -0.90278 D77 2.42048 -0.00001 0.00000 -0.00054 -0.00054 2.41994 D78 -2.42127 0.00003 0.00000 0.00146 0.00146 -2.41982 D79 -3.13943 0.00000 0.00000 -0.00189 -0.00189 -3.14132 D80 3.13917 0.00002 0.00000 0.00213 0.00213 3.14130 D81 -1.70259 0.00006 0.00000 0.00413 0.00413 -1.69846 D82 -2.42074 0.00002 0.00000 0.00078 0.00078 -2.41996 D83 1.69784 -0.00002 0.00000 0.00001 0.00001 1.69786 D84 3.13928 0.00002 0.00000 0.00201 0.00201 3.14129 D85 2.42112 -0.00001 0.00000 -0.00134 -0.00134 2.41978 D86 -0.41783 0.00004 0.00000 0.00517 0.00518 -0.41266 D87 -0.06260 0.00003 0.00000 0.00560 0.00560 -0.05700 D88 -1.18162 0.00004 0.00000 0.00567 0.00568 -1.17595 D89 1.60606 0.00003 0.00000 0.00492 0.00492 1.61099 D90 -2.34289 0.00003 0.00000 0.00283 0.00284 -2.34005 D91 -1.98766 0.00002 0.00000 0.00326 0.00326 -1.98439 D92 -3.10668 0.00003 0.00000 0.00333 0.00334 -3.10334 D93 -0.31899 0.00002 0.00000 0.00259 0.00259 -0.31641 D94 1.38608 0.00000 0.00000 0.00185 0.00185 1.38792 D95 1.74131 -0.00001 0.00000 0.00227 0.00227 1.74358 D96 0.62229 0.00000 0.00000 0.00235 0.00235 0.62464 D97 -2.87321 -0.00001 0.00000 0.00160 0.00160 -2.87161 D98 0.41099 -0.00003 0.00000 0.00071 0.00071 0.41169 D99 0.05445 -0.00001 0.00000 0.00141 0.00141 0.05586 D100 1.17581 -0.00003 0.00000 -0.00074 -0.00074 1.17507 D101 -1.61186 -0.00002 0.00000 -0.00003 -0.00003 -1.61189 D102 -1.38918 0.00000 0.00000 0.00082 0.00082 -1.38837 D103 -1.74572 0.00002 0.00000 0.00152 0.00152 -1.74420 D104 -0.62436 0.00000 0.00000 -0.00063 -0.00063 -0.62499 D105 2.87116 0.00001 0.00000 0.00008 0.00008 2.87124 D106 2.33923 -0.00003 0.00000 0.00006 0.00006 2.33929 D107 1.98269 -0.00001 0.00000 0.00077 0.00077 1.98346 D108 3.10405 -0.00004 0.00000 -0.00138 -0.00138 3.10267 D109 0.31639 -0.00002 0.00000 -0.00067 -0.00067 0.31572 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.007361 0.001800 NO RMS Displacement 0.001212 0.001200 NO Predicted change in Energy=-2.680083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359287 -0.205904 -0.060031 2 1 0 2.278144 0.340125 0.063439 3 1 0 1.439036 -1.249530 0.182033 4 6 0 -1.052715 -0.217557 -0.028411 5 1 0 -1.115825 -1.262008 0.214888 6 1 0 -1.973359 0.319239 0.119675 7 1 0 0.147676 1.520640 0.166318 8 6 0 0.152896 0.444802 0.166639 9 6 0 -1.077985 -0.450687 -2.035116 10 1 0 -1.997115 -0.996155 -2.158916 11 1 0 -1.157293 0.593026 -2.276861 12 6 0 1.334005 -0.439702 -2.067015 13 1 0 1.397714 0.604562 -2.310875 14 1 0 2.254340 -0.977211 -2.214611 15 1 0 0.133202 -2.177567 -2.261363 16 6 0 0.128227 -1.101722 -2.261806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075961 0.000000 3 H 1.074296 1.801436 0.000000 4 C 2.412237 3.378472 2.705195 0.000000 5 H 2.705017 3.756168 2.555102 1.074270 0.000000 6 H 3.378550 4.251927 3.756243 1.075948 1.801325 7 H 2.121364 2.437846 3.056419 2.121364 3.056456 8 C 1.389308 2.130326 2.127241 1.389339 2.127248 9 C 3.146613 4.036449 3.448085 2.020359 2.392111 10 H 4.036737 5.000235 4.165497 2.457062 2.546035 11 H 3.447578 4.164516 4.022697 2.392385 3.106716 12 C 2.020714 2.457309 2.392712 3.146695 3.447454 13 H 2.392620 2.546067 3.107081 3.448205 4.022616 14 H 2.457285 2.631626 2.546130 4.036478 4.164323 15 H 3.199469 4.042803 2.921752 3.199079 2.920639 16 C 2.676904 3.479631 2.777124 2.676644 2.776215 6 7 8 9 10 6 H 0.000000 7 H 2.438100 0.000000 8 C 2.130478 1.075850 0.000000 9 C 2.457154 3.199170 2.676695 0.000000 10 H 2.631122 4.042412 3.479527 1.075946 0.000000 11 H 2.546431 2.921050 2.776555 1.074275 1.801307 12 C 4.036863 3.199702 2.677046 2.412226 3.378527 13 H 4.165707 2.922033 2.777259 2.705305 3.756360 14 H 5.000311 4.043032 3.479732 3.378437 4.251861 15 H 4.042398 4.423864 3.573849 2.121385 2.438130 16 C 3.479547 3.573926 2.879183 1.389310 2.130448 11 12 13 14 15 11 H 0.000000 12 C 2.705019 0.000000 13 H 2.555259 1.074250 0.000000 14 H 3.756162 1.075972 1.801410 0.000000 15 H 3.056436 2.121290 3.056416 2.437676 0.000000 16 C 2.127195 1.389286 2.127301 2.130279 1.075856 16 16 C 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 0.976805 1.206434 -0.256638 2 1 0 1.300057 2.126244 0.198500 3 1 0 0.822939 1.278043 -1.317444 4 6 0 0.977343 -1.205803 -0.256903 5 1 0 0.822866 -1.277059 -1.317618 6 1 0 1.301346 -2.125683 0.197528 7 1 0 1.804041 0.000331 1.279976 8 6 0 1.412556 0.000372 0.277882 9 6 0 -0.976585 -1.206385 0.256921 10 1 0 -1.299942 -2.126459 -0.197573 11 1 0 -0.822385 -1.277556 1.317687 12 6 0 -0.977627 1.205841 0.256666 13 1 0 -0.823734 1.277702 1.317404 14 1 0 -1.301435 2.125402 -0.198606 15 1 0 -1.803852 -0.000708 -1.280039 16 6 0 -1.412476 -0.000503 -0.277896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907909 4.0334324 2.4717140 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 231.7573296607 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) = -231.619322344 A.U. after 10 cycles Convg = 0.7455D-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 -0.000060485 -0.000012503 0.000048501 2 1 0.000005631 0.000032225 -0.000001834 3 1 0.000001005 0.000030264 -0.000040719 4 6 0.000038277 -0.000069028 -0.000029168 5 1 0.000002504 0.000018383 0.000015578 6 1 -0.000000980 0.000058309 -0.000007597 7 1 0.000000718 -0.000003078 0.000015558 8 6 0.000018594 -0.000039644 -0.000040277 9 6 0.000014519 0.000079208 0.000014701 10 1 -0.000001581 -0.000060855 0.000005198 11 1 0.000002245 -0.000014864 0.000006429 12 6 -0.000038202 -0.000024504 -0.000009364 13 1 -0.000008658 -0.000001047 0.000021853 14 1 0.000001214 -0.000024542 0.000001268 15 1 -0.000008237 0.000007073 -0.000014285 16 6 0.000033434 0.000024602 0.000014158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079208 RMS 0.000029221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034168 RMS 0.000006863 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02345 0.00224 0.00600 0.00654 0.00780 Eigenvalues --- 0.00825 0.00851 0.00992 0.01118 0.01199 Eigenvalues --- 0.01235 0.01246 0.01297 0.01326 0.01482 Eigenvalues --- 0.01555 0.01607 0.01816 0.01989 0.02074 Eigenvalues --- 0.03025 0.03330 0.03547 0.04372 0.05404 Eigenvalues --- 0.06012 0.06072 0.07163 0.18681 0.23322 Eigenvalues --- 0.23708 0.26363 0.26457 0.28524 0.28554 Eigenvalues --- 0.28866 0.31404 0.31816 0.31902 0.33661 Eigenvalues --- 0.39052 0.39102 Eigenvectors required to have negative eigenvalues: R14 R4 R15 R8 R20 1 -0.31169 0.29853 -0.21190 0.20781 -0.19363 R6 D94 D108 D28 R16 1 0.18265 0.12142 -0.12016 0.11998 -0.11948 RFO step: Lambda0=2.613229753D-08 Lambda=-3.20114122D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033348 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03327 0.00001 0.00000 0.00005 0.00005 2.03332 R2 2.03012 -0.00002 0.00000 -0.00016 -0.00016 2.02997 R3 2.62541 -0.00003 0.00000 -0.00002 -0.00002 2.62539 R4 3.81860 0.00001 0.00000 -0.00066 -0.00066 3.81794 R5 4.52140 0.00000 0.00000 -0.00077 -0.00077 4.52063 R6 4.64360 0.00001 0.00000 -0.00018 -0.00018 4.64341 R7 5.05861 -0.00001 0.00000 -0.00025 -0.00025 5.05837 R8 4.64364 0.00001 0.00000 -0.00034 -0.00034 4.64330 R9 4.52157 -0.00002 0.00000 -0.00122 -0.00122 4.52035 R10 5.24800 -0.00001 0.00000 -0.00071 -0.00071 5.24730 R11 2.03008 -0.00001 0.00000 -0.00004 -0.00004 2.03004 R12 2.03325 0.00002 0.00000 0.00009 0.00009 2.03334 R13 2.62547 -0.00002 0.00000 -0.00013 -0.00013 2.62534 R14 3.81793 -0.00001 0.00000 0.00011 0.00011 3.81803 R15 4.64317 0.00001 0.00000 0.00029 0.00029 4.64346 R16 4.52095 -0.00001 0.00000 -0.00047 -0.00047 4.52048 R17 5.05812 -0.00001 0.00000 0.00030 0.00030 5.05842 R18 4.52043 0.00000 0.00000 0.00031 0.00031 4.52074 R19 5.24629 0.00000 0.00000 0.00150 0.00150 5.24779 R20 4.64335 0.00000 0.00000 -0.00002 -0.00002 4.64333 R21 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R22 5.05822 -0.00001 0.00000 0.00021 0.00021 5.05843 R23 5.24693 -0.00001 0.00000 0.00069 0.00069 5.24762 R24 5.05888 -0.00001 0.00000 -0.00070 -0.00070 5.05818 R25 5.24826 -0.00001 0.00000 -0.00100 -0.00100 5.24726 R26 5.44087 0.00000 0.00000 -0.00026 -0.00026 5.44061 R27 2.03324 0.00002 0.00000 0.00008 0.00008 2.03332 R28 2.03009 -0.00001 0.00000 -0.00008 -0.00008 2.03000 R29 2.62542 -0.00001 0.00000 -0.00010 -0.00010 2.62532 R30 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R31 2.03329 0.00000 0.00000 0.00004 0.00004 2.03334 R32 2.62537 -0.00003 0.00000 0.00007 0.00007 2.62544 R33 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 A1 1.98640 0.00000 0.00000 0.00008 0.00008 1.98648 A2 2.07732 -0.00001 0.00000 -0.00032 -0.00032 2.07700 A3 1.49306 0.00000 0.00000 0.00001 0.00001 1.49306 A4 1.51962 0.00000 0.00000 0.00025 0.00025 1.51987 A5 2.28756 -0.00001 0.00000 0.00016 0.00016 2.28772 A6 2.07452 0.00001 0.00000 0.00039 0.00039 2.07491 A7 2.14105 -0.00001 0.00000 -0.00025 -0.00025 2.14080 A8 1.43599 -0.00001 0.00000 -0.00041 -0.00041 1.43558 A9 2.22227 0.00000 0.00000 -0.00005 -0.00005 2.22221 A10 0.76066 0.00000 0.00000 0.00011 0.00011 0.76077 A11 0.85922 0.00000 0.00000 0.00010 0.00010 0.85932 A12 0.85168 -0.00001 0.00000 -0.00001 -0.00001 0.85168 A13 1.98626 0.00000 0.00000 0.00027 0.00027 1.98653 A14 2.07452 0.00000 0.00000 0.00016 0.00016 2.07468 A15 1.43610 0.00000 0.00000 -0.00042 -0.00042 1.43568 A16 2.14088 0.00000 0.00000 0.00009 0.00009 2.14097 A17 2.07754 -0.00001 0.00000 -0.00049 -0.00049 2.07705 A18 1.51933 0.00000 0.00000 0.00059 0.00059 1.51991 A19 1.49363 -0.00001 0.00000 -0.00072 -0.00072 1.49291 A20 2.28784 0.00000 0.00000 -0.00021 -0.00021 2.28763 A21 2.22224 0.00001 0.00000 0.00006 0.00006 2.22230 A22 0.76069 0.00000 0.00000 0.00008 0.00008 0.76077 A23 0.85184 0.00000 0.00000 -0.00020 -0.00020 0.85164 A24 0.85927 0.00000 0.00000 0.00005 0.00005 0.85931 A25 2.10286 -0.00001 0.00000 0.00030 0.00030 2.10316 A26 2.06295 0.00000 0.00000 -0.00016 -0.00016 2.06279 A27 1.67942 0.00000 0.00000 -0.00001 -0.00001 1.67941 A28 1.86624 0.00000 0.00000 0.00019 0.00019 1.86643 A29 2.06291 0.00000 0.00000 -0.00006 -0.00006 2.06284 A30 1.67921 -0.00001 0.00000 0.00025 0.00025 1.67946 A31 1.86620 0.00000 0.00000 0.00019 0.00019 1.86639 A32 1.90929 0.00000 0.00000 0.00039 0.00039 1.90968 A33 1.51483 0.00000 0.00000 0.00044 0.00044 1.51527 A34 1.90953 0.00000 0.00000 0.00002 0.00002 1.90954 A35 1.51515 0.00000 0.00000 -0.00005 -0.00005 1.51511 A36 2.13748 0.00000 0.00000 0.00017 0.00017 2.13765 A37 0.93480 -0.00001 0.00000 0.00010 0.00010 0.93490 A38 1.03744 0.00000 0.00000 0.00019 0.00019 1.03763 A39 1.03740 0.00000 0.00000 0.00023 0.00023 1.03764 A40 0.95619 0.00000 0.00000 0.00035 0.00035 0.95655 A41 0.77038 0.00000 0.00000 0.00002 0.00002 0.77040 A42 0.77033 0.00000 0.00000 0.00010 0.00010 0.77044 A43 0.76072 0.00000 0.00000 0.00006 0.00006 0.76078 A44 0.85931 0.00000 0.00000 -0.00004 -0.00004 0.85928 A45 1.49349 0.00000 0.00000 -0.00046 -0.00046 1.49303 A46 2.14125 0.00000 0.00000 -0.00045 -0.00045 2.14080 A47 0.85183 0.00000 0.00000 -0.00016 -0.00016 0.85167 A48 1.51924 0.00000 0.00000 0.00074 0.00074 1.51998 A49 1.43640 0.00000 0.00000 -0.00089 -0.00089 1.43551 A50 2.22219 0.00000 0.00000 0.00015 0.00015 2.22233 A51 2.28773 0.00000 0.00000 -0.00001 -0.00001 2.28773 A52 1.98623 0.00001 0.00000 0.00027 0.00027 1.98650 A53 2.07754 -0.00001 0.00000 -0.00054 -0.00054 2.07699 A54 2.07447 0.00000 0.00000 0.00033 0.00033 2.07480 A55 0.76065 0.00000 0.00000 0.00013 0.00013 0.76078 A56 0.85167 -0.00001 0.00000 0.00002 0.00002 0.85169 A57 1.43592 -0.00001 0.00000 -0.00018 -0.00018 1.43574 A58 1.51960 0.00000 0.00000 0.00032 0.00032 1.51992 A59 2.22213 0.00000 0.00000 0.00017 0.00017 2.22230 A60 0.85915 -0.00001 0.00000 0.00024 0.00024 0.85939 A61 2.14097 -0.00001 0.00000 0.00000 0.00000 2.14097 A62 1.49303 0.00000 0.00000 0.00004 0.00004 1.49307 A63 2.28748 -0.00001 0.00000 0.00032 0.00032 2.28780 A64 1.98640 0.00000 0.00000 0.00010 0.00010 1.98651 A65 2.07471 0.00000 0.00000 0.00002 0.00002 2.07473 A66 2.07726 0.00000 0.00000 -0.00027 -0.00027 2.07699 A67 0.93484 -0.00001 0.00000 0.00005 0.00005 0.93490 A68 1.03751 -0.00001 0.00000 0.00008 0.00008 1.03758 A69 1.67926 -0.00001 0.00000 0.00019 0.00019 1.67945 A70 1.90941 0.00000 0.00000 0.00019 0.00019 1.90960 A71 1.03743 -0.00001 0.00000 0.00026 0.00026 1.03769 A72 0.95622 -0.00001 0.00000 0.00035 0.00035 0.95657 A73 0.77033 -0.00001 0.00000 0.00013 0.00013 0.77046 A74 1.86623 -0.00001 0.00000 0.00023 0.00022 1.86645 A75 1.51500 0.00001 0.00000 0.00018 0.00018 1.51518 A76 1.67954 -0.00001 0.00000 -0.00020 -0.00020 1.67934 A77 1.90924 0.00000 0.00000 0.00050 0.00050 1.90974 A78 0.77045 0.00000 0.00000 -0.00007 -0.00007 0.77037 A79 1.86643 -0.00001 0.00000 -0.00012 -0.00012 1.86632 A80 1.51474 0.00000 0.00000 0.00059 0.00059 1.51533 A81 2.13737 0.00000 0.00000 0.00034 0.00034 2.13771 A82 2.10291 -0.00001 0.00000 0.00020 0.00020 2.10310 A83 2.06297 0.00000 0.00000 -0.00011 -0.00011 2.06286 A84 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06282 D1 3.10270 0.00000 0.00000 0.00004 0.00004 3.10274 D2 0.31582 0.00000 0.00000 -0.00016 -0.00016 0.31566 D3 2.33943 0.00000 0.00000 0.00023 0.00023 2.33966 D4 1.98361 0.00000 0.00000 0.00040 0.00040 1.98401 D5 -0.62521 0.00000 0.00000 0.00033 0.00033 -0.62488 D6 2.87110 0.00000 0.00000 0.00012 0.00012 2.87122 D7 -1.38848 0.00000 0.00000 0.00052 0.00052 -1.38796 D8 -1.74430 0.00000 0.00000 0.00069 0.00069 -1.74361 D9 1.17488 0.00000 0.00000 0.00004 0.00004 1.17492 D10 -1.61200 0.00000 0.00000 -0.00017 -0.00017 -1.61217 D11 0.41160 0.00000 0.00000 0.00023 0.00023 0.41183 D12 0.05579 0.00000 0.00000 0.00040 0.00040 0.05619 D13 -2.55035 0.00000 0.00000 0.00054 0.00054 -2.54981 D14 -3.00940 0.00000 0.00000 0.00069 0.00069 -3.00871 D15 -2.15566 0.00000 0.00000 0.00007 0.00007 -2.15560 D16 1.98355 0.00000 0.00000 0.00003 0.00003 1.98358 D17 -2.07114 0.00000 0.00000 0.00034 0.00034 -2.07080 D18 -2.53019 0.00000 0.00000 0.00049 0.00049 -2.52969 D19 -1.67646 0.00000 0.00000 -0.00013 -0.00013 -1.67659 D20 2.46276 0.00000 0.00000 -0.00017 -0.00017 2.46259 D21 -3.09935 -0.00001 0.00000 0.00023 0.00023 -3.09913 D22 2.72479 -0.00001 0.00000 0.00038 0.00038 2.72517 D23 -2.70467 0.00000 0.00000 -0.00024 -0.00024 -2.70491 D24 1.43454 0.00000 0.00000 -0.00028 -0.00028 1.43427 D25 -2.02951 0.00001 0.00000 0.00008 0.00008 -2.02944 D26 0.62448 0.00001 0.00000 0.00070 0.00070 0.62518 D27 -2.87181 0.00001 0.00000 0.00088 0.00088 -2.87093 D28 1.38764 0.00001 0.00000 0.00072 0.00072 1.38837 D29 1.74324 0.00001 0.00000 0.00086 0.00086 1.74410 D30 -3.10332 0.00000 0.00000 0.00068 0.00068 -3.10264 D31 -0.31643 0.00000 0.00000 0.00086 0.00086 -0.31557 D32 -2.34016 0.00000 0.00000 0.00070 0.00070 -2.33946 D33 -1.98456 0.00000 0.00000 0.00083 0.00083 -1.98373 D34 -1.17575 0.00000 0.00000 0.00113 0.00113 -1.17462 D35 1.61114 0.00000 0.00000 0.00131 0.00131 1.61246 D36 -0.41259 0.00000 0.00000 0.00115 0.00115 -0.41143 D37 -0.05699 0.00000 0.00000 0.00128 0.00128 -0.05570 D38 2.55093 -0.00001 0.00000 -0.00108 -0.00108 2.54985 D39 3.00989 -0.00001 0.00000 -0.00118 -0.00118 3.00871 D40 2.15663 -0.00001 0.00000 -0.00122 -0.00122 2.15541 D41 -1.98264 -0.00001 0.00000 -0.00117 -0.00117 -1.98381 D42 3.09855 0.00001 0.00000 0.00092 0.00092 3.09946 D43 -2.72568 0.00000 0.00000 0.00082 0.00082 -2.72486 D44 2.70424 0.00001 0.00000 0.00078 0.00078 2.70503 D45 -1.43502 0.00001 0.00000 0.00083 0.00083 -1.43419 D46 2.07039 0.00000 0.00000 0.00073 0.00073 2.07112 D47 2.52935 0.00000 0.00000 0.00063 0.00063 2.52998 D48 1.67609 0.00000 0.00000 0.00060 0.00060 1.67669 D49 -2.46318 0.00000 0.00000 0.00064 0.00064 -2.46254 D50 2.03020 0.00000 0.00000 -0.00088 -0.00088 2.02932 D51 1.67609 0.00000 0.00000 0.00059 0.00059 1.67667 D52 2.70427 0.00000 0.00000 0.00077 0.00077 2.70504 D53 2.15663 -0.00001 0.00000 -0.00126 -0.00126 2.15537 D54 -2.46311 0.00000 0.00000 0.00054 0.00054 -2.46258 D55 -1.43493 0.00001 0.00000 0.00072 0.00072 -1.43421 D56 -1.98257 -0.00001 0.00000 -0.00131 -0.00131 -1.98388 D57 2.07035 0.00000 0.00000 0.00076 0.00076 2.07112 D58 3.09854 0.00001 0.00000 0.00094 0.00094 3.09948 D59 2.55090 -0.00001 0.00000 -0.00108 -0.00108 2.54982 D60 2.52925 0.00000 0.00000 0.00077 0.00077 2.53002 D61 -2.72575 0.00001 0.00000 0.00095 0.00095 -2.72480 D62 3.00980 -0.00001 0.00000 -0.00107 -0.00107 3.00872 D63 0.90210 0.00000 0.00000 0.00088 0.00088 0.90298 D64 -2.70465 0.00000 0.00000 -0.00032 -0.00032 -2.70497 D65 -1.67640 0.00000 0.00000 -0.00027 -0.00027 -1.67667 D66 -2.15554 0.00000 0.00000 -0.00015 -0.00015 -2.15569 D67 1.43462 0.00000 0.00000 -0.00038 -0.00038 1.43425 D68 2.46287 0.00000 0.00000 -0.00033 -0.00033 2.46254 D69 1.98373 0.00000 0.00000 -0.00021 -0.00021 1.98352 D70 -3.09930 -0.00001 0.00000 0.00013 0.00013 -3.09917 D71 -2.07105 -0.00001 0.00000 0.00017 0.00017 -2.07088 D72 -2.55019 0.00000 0.00000 0.00030 0.00030 -2.54990 D73 2.72485 -0.00001 0.00000 0.00030 0.00029 2.72514 D74 -2.53009 0.00000 0.00000 0.00034 0.00034 -2.52975 D75 -3.00923 0.00000 0.00000 0.00047 0.00047 -3.00877 D76 -0.90278 0.00000 0.00000 0.00008 0.00008 -0.90270 D77 2.41994 0.00000 0.00000 -0.00043 -0.00043 2.41951 D78 -2.41982 0.00000 0.00000 0.00012 0.00012 -2.41970 D79 -3.14132 0.00000 0.00000 -0.00047 -0.00047 3.14139 D80 3.14130 0.00000 0.00000 0.00035 0.00035 -3.14154 D81 -1.69846 0.00000 0.00000 0.00089 0.00089 -1.69756 D82 -2.41996 0.00000 0.00000 0.00031 0.00031 -2.41966 D83 1.69786 0.00000 0.00000 -0.00014 -0.00014 1.69772 D84 3.14129 0.00000 0.00000 0.00040 0.00040 -3.14149 D85 2.41978 0.00000 0.00000 -0.00018 -0.00018 2.41960 D86 -0.41266 0.00000 0.00000 0.00121 0.00121 -0.41145 D87 -0.05700 0.00000 0.00000 0.00122 0.00122 -0.05578 D88 -1.17595 0.00000 0.00000 0.00137 0.00137 -1.17458 D89 1.61099 0.00000 0.00000 0.00152 0.00152 1.61251 D90 -2.34005 0.00001 0.00000 0.00050 0.00050 -2.33955 D91 -1.98439 0.00000 0.00000 0.00052 0.00052 -1.98388 D92 -3.10334 0.00001 0.00000 0.00066 0.00066 -3.10268 D93 -0.31641 0.00000 0.00000 0.00082 0.00082 -0.31559 D94 1.38792 0.00001 0.00000 0.00031 0.00031 1.38824 D95 1.74358 0.00000 0.00000 0.00033 0.00033 1.74391 D96 0.62464 0.00001 0.00000 0.00047 0.00047 0.62511 D97 -2.87161 0.00000 0.00000 0.00063 0.00063 -2.87099 D98 0.41169 -0.00001 0.00000 0.00013 0.00013 0.41182 D99 0.05586 0.00000 0.00000 0.00030 0.00030 0.05616 D100 1.17507 -0.00001 0.00000 -0.00019 -0.00019 1.17488 D101 -1.61189 0.00000 0.00000 -0.00032 -0.00032 -1.61221 D102 -1.38837 0.00000 0.00000 0.00026 0.00026 -1.38811 D103 -1.74420 0.00000 0.00000 0.00043 0.00043 -1.74377 D104 -0.62499 0.00000 0.00000 -0.00006 -0.00006 -0.62505 D105 2.87124 0.00000 0.00000 -0.00020 -0.00020 2.87104 D106 2.33929 0.00000 0.00000 0.00050 0.00050 2.33980 D107 1.98346 0.00000 0.00000 0.00067 0.00067 1.98414 D108 3.10267 0.00000 0.00000 0.00018 0.00018 3.10286 D109 0.31572 0.00000 0.00000 0.00005 0.00005 0.31576 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002283 0.001800 NO RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-1.469918D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359334 -0.206150 -0.060081 2 1 0 2.278067 0.340090 0.063623 3 1 0 1.439301 -1.249805 0.181416 4 6 0 -1.052805 -0.217281 -0.028438 5 1 0 -1.116611 -1.261569 0.215293 6 1 0 -1.973018 0.320447 0.119283 7 1 0 0.148048 1.520443 0.166602 8 6 0 0.152988 0.444600 0.166626 9 6 0 -1.078064 -0.450976 -2.035134 10 1 0 -1.996739 -0.997321 -2.158797 11 1 0 -1.158087 0.592650 -2.276823 12 6 0 1.334050 -0.439508 -2.066765 13 1 0 1.397720 0.604823 -2.310311 14 1 0 2.254312 -0.977092 -2.214712 15 1 0 0.133431 -2.177420 -2.261920 16 6 0 0.128310 -1.101581 -2.261875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 H 1.074212 1.801435 0.000000 4 C 2.412372 3.378438 2.705686 0.000000 5 H 2.705559 3.756614 2.556164 1.074250 0.000000 6 H 3.378468 4.251494 3.756790 1.075995 1.801506 7 H 2.121255 2.437379 3.056440 2.121267 3.056358 8 C 1.389296 2.130139 2.127399 1.389271 2.127267 9 C 3.146695 4.036605 3.447949 2.020415 2.392273 10 H 4.036557 5.000178 4.164939 2.457214 2.545733 11 H 3.448106 4.165168 4.022934 2.392134 3.106524 12 C 2.020365 2.457130 2.392065 3.146622 3.448088 13 H 2.392213 2.545713 3.106457 3.447879 4.022929 14 H 2.457188 2.631794 2.545594 4.036598 4.165210 15 H 3.199507 4.042952 2.921585 3.199647 2.921982 16 C 2.676774 3.479628 2.776750 2.676800 2.777011 6 7 8 9 10 6 H 0.000000 7 H 2.437448 0.000000 8 C 2.130154 1.075854 0.000000 9 C 2.457142 3.199607 2.676806 0.000000 10 H 2.631867 4.043109 3.479663 1.075987 0.000000 11 H 2.545492 2.921835 2.776919 1.074231 1.801464 12 C 4.036463 3.199365 2.676674 2.412349 3.378428 13 H 4.164813 2.921496 2.776733 2.705539 3.756617 14 H 5.000146 4.042856 3.479589 3.378428 4.251467 15 H 4.043092 4.424040 3.573962 2.121265 2.437395 16 C 3.479606 3.573920 2.879045 1.389258 2.130101 11 12 13 14 15 11 H 0.000000 12 C 2.705590 0.000000 13 H 2.556055 1.074242 0.000000 14 H 3.756649 1.075996 1.801483 0.000000 15 H 3.056392 2.121299 3.056410 2.437448 0.000000 16 C 2.127312 1.389323 2.127337 2.130166 1.075851 16 16 C 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 0.977417 1.205859 -0.256855 2 1 0 1.301566 2.125325 0.198402 3 1 0 0.823003 1.277818 -1.317473 4 6 0 0.976639 -1.206513 -0.256703 5 1 0 0.822514 -1.278346 -1.317410 6 1 0 1.300087 -2.126169 0.198685 7 1 0 1.804304 -0.000486 1.279605 8 6 0 1.412483 -0.000448 0.277638 9 6 0 -0.977459 -1.205864 0.256696 10 1 0 -1.301609 -2.125273 -0.198674 11 1 0 -0.823236 -1.277876 1.317357 12 6 0 -0.976548 1.206484 0.256853 13 1 0 -0.822237 1.278179 1.317534 14 1 0 -1.300155 2.126193 -0.198318 15 1 0 -1.804386 0.000693 -1.279590 16 6 0 -1.412505 0.000472 -0.277650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906731 4.0337930 2.4716732 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 231.7598538371 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) = -231.619322463 A.U. after 9 cycles Convg = 0.6691D-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 -0.000007290 0.000025592 -0.000027419 2 1 0.000006592 0.000001174 -0.000003640 3 1 -0.000012721 -0.000014708 0.000023734 4 6 0.000010410 -0.000008555 0.000023593 5 1 -0.000005166 0.000006051 -0.000007779 6 1 0.000000003 -0.000003478 -0.000002432 7 1 0.000000108 -0.000003521 0.000002985 8 6 0.000002877 -0.000016526 -0.000005236 9 6 -0.000002838 -0.000009617 -0.000011562 10 1 -0.000009034 0.000001941 0.000008405 11 1 0.000004442 0.000004946 -0.000005967 12 6 -0.000024322 -0.000018591 -0.000013138 13 1 -0.000000756 -0.000002377 -0.000003613 14 1 0.000002971 0.000004034 0.000009398 15 1 -0.000000997 0.000002503 -0.000001918 16 6 0.000035722 0.000031132 0.000014588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035722 RMS 0.000012789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016566 RMS 0.000002741 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02356 0.00207 0.00601 0.00648 0.00779 Eigenvalues --- 0.00817 0.00853 0.00999 0.01118 0.01200 Eigenvalues --- 0.01236 0.01259 0.01298 0.01364 0.01487 Eigenvalues --- 0.01548 0.01608 0.01809 0.01995 0.02085 Eigenvalues --- 0.03020 0.03330 0.03546 0.04367 0.05409 Eigenvalues --- 0.06010 0.06075 0.07170 0.18677 0.23321 Eigenvalues --- 0.23710 0.26362 0.26456 0.28521 0.28550 Eigenvalues --- 0.28851 0.31403 0.31816 0.31902 0.33661 Eigenvalues --- 0.39052 0.39102 Eigenvectors required to have negative eigenvalues: R14 R4 R8 R15 R20 1 -0.30888 0.30133 0.21063 -0.20915 -0.19102 R6 D7 R16 D108 D94 1 0.18560 0.12094 -0.11904 -0.11844 0.11830 RFO step: Lambda0=6.516732102D-10 Lambda=-4.02933515D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006065 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R2 2.02997 0.00001 0.00000 0.00008 0.00008 2.03005 R3 2.62539 -0.00001 0.00000 -0.00007 -0.00007 2.62532 R4 3.81794 0.00000 0.00000 0.00009 0.00009 3.81803 R5 4.52063 0.00000 0.00000 0.00004 0.00004 4.52067 R6 4.64341 0.00000 0.00000 -0.00024 -0.00024 4.64317 R7 5.05837 -0.00001 0.00000 -0.00019 -0.00019 5.05818 R8 4.64330 0.00000 0.00000 -0.00010 -0.00010 4.64320 R9 4.52035 0.00001 0.00000 0.00054 0.00054 4.52089 R10 5.24730 0.00000 0.00000 0.00012 0.00012 5.24742 R11 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R12 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.62534 0.00000 0.00000 0.00001 0.00001 2.62535 R14 3.81803 0.00000 0.00000 -0.00005 -0.00005 3.81798 R15 4.64346 0.00000 0.00000 -0.00029 -0.00029 4.64318 R16 4.52048 0.00001 0.00000 0.00020 0.00020 4.52068 R17 5.05842 0.00000 0.00000 -0.00004 -0.00004 5.05838 R18 4.52074 0.00000 0.00000 -0.00014 -0.00014 4.52060 R19 5.24779 0.00000 0.00000 -0.00005 -0.00005 5.24774 R20 4.64333 0.00000 0.00000 -0.00010 -0.00010 4.64323 R21 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R22 5.05843 0.00000 0.00000 -0.00011 -0.00011 5.05832 R23 5.24762 0.00000 0.00000 0.00009 0.00009 5.24770 R24 5.05818 0.00000 0.00000 0.00011 0.00011 5.05829 R25 5.24726 0.00000 0.00000 0.00012 0.00012 5.24738 R26 5.44061 -0.00001 0.00000 -0.00014 -0.00014 5.44047 R27 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R28 2.03000 0.00000 0.00000 0.00004 0.00004 2.03004 R29 2.62532 0.00000 0.00000 0.00005 0.00005 2.62537 R30 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R31 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R32 2.62544 -0.00002 0.00000 -0.00015 -0.00015 2.62529 R33 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 A1 1.98648 0.00000 0.00000 0.00007 0.00007 1.98655 A2 2.07700 0.00000 0.00000 0.00011 0.00011 2.07711 A3 1.49306 0.00000 0.00000 -0.00008 -0.00008 1.49298 A4 1.51987 0.00000 0.00000 -0.00016 -0.00016 1.51971 A5 2.28772 0.00000 0.00000 -0.00012 -0.00012 2.28760 A6 2.07491 -0.00001 0.00000 -0.00028 -0.00028 2.07464 A7 2.14080 0.00000 0.00000 0.00025 0.00025 2.14105 A8 1.43558 0.00000 0.00000 0.00028 0.00028 1.43585 A9 2.22221 0.00000 0.00000 0.00008 0.00008 2.22229 A10 0.76077 0.00000 0.00000 0.00002 0.00002 0.76079 A11 0.85932 0.00000 0.00000 -0.00001 -0.00001 0.85932 A12 0.85168 0.00000 0.00000 0.00004 0.00004 0.85171 A13 1.98653 0.00000 0.00000 -0.00003 -0.00003 1.98650 A14 2.07468 0.00000 0.00000 0.00012 0.00012 2.07480 A15 1.43568 0.00000 0.00000 -0.00010 -0.00010 1.43558 A16 2.14097 0.00000 0.00000 -0.00007 -0.00007 2.14089 A17 2.07705 0.00000 0.00000 -0.00002 -0.00002 2.07703 A18 1.51991 0.00000 0.00000 -0.00005 -0.00005 1.51987 A19 1.49291 0.00000 0.00000 -0.00002 -0.00002 1.49289 A20 2.28763 0.00000 0.00000 -0.00002 -0.00002 2.28762 A21 2.22230 0.00000 0.00000 0.00001 0.00001 2.22231 A22 0.76077 0.00000 0.00000 0.00002 0.00002 0.76079 A23 0.85164 0.00000 0.00000 0.00006 0.00006 0.85170 A24 0.85931 0.00000 0.00000 -0.00001 -0.00001 0.85930 A25 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A26 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A27 1.67941 0.00000 0.00000 0.00000 0.00000 1.67941 A28 1.86643 0.00000 0.00000 -0.00003 -0.00003 1.86641 A29 2.06284 0.00000 0.00000 -0.00004 -0.00004 2.06280 A30 1.67946 0.00000 0.00000 0.00001 0.00001 1.67947 A31 1.86639 0.00000 0.00000 0.00002 0.00002 1.86642 A32 1.90968 0.00000 0.00000 -0.00003 -0.00003 1.90965 A33 1.51527 0.00000 0.00000 -0.00003 -0.00003 1.51524 A34 1.90954 0.00000 0.00000 0.00003 0.00003 1.90957 A35 1.51511 0.00000 0.00000 0.00004 0.00004 1.51514 A36 2.13765 0.00000 0.00000 0.00000 0.00000 2.13765 A37 0.93490 0.00000 0.00000 0.00000 0.00000 0.93491 A38 1.03763 0.00000 0.00000 0.00000 0.00000 1.03764 A39 1.03764 0.00000 0.00000 -0.00002 -0.00002 1.03762 A40 0.95655 0.00000 0.00000 -0.00002 -0.00002 0.95653 A41 0.77040 0.00000 0.00000 0.00000 0.00000 0.77041 A42 0.77044 0.00000 0.00000 -0.00002 -0.00002 0.77042 A43 0.76078 0.00000 0.00000 0.00001 0.00001 0.76078 A44 0.85928 0.00000 0.00000 0.00005 0.00005 0.85933 A45 1.49303 0.00000 0.00000 -0.00017 -0.00017 1.49285 A46 2.14080 0.00000 0.00000 0.00014 0.00014 2.14094 A47 0.85167 0.00000 0.00000 0.00002 0.00002 0.85169 A48 1.51998 0.00000 0.00000 -0.00014 -0.00014 1.51984 A49 1.43551 0.00000 0.00000 0.00011 0.00011 1.43563 A50 2.22233 0.00000 0.00000 0.00000 0.00000 2.22233 A51 2.28773 0.00000 0.00000 -0.00013 -0.00013 2.28759 A52 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A53 2.07699 0.00000 0.00000 0.00008 0.00008 2.07708 A54 2.07480 0.00000 0.00000 -0.00008 -0.00008 2.07472 A55 0.76078 0.00000 0.00000 0.00000 0.00000 0.76078 A56 0.85169 0.00000 0.00000 0.00001 0.00001 0.85171 A57 1.43574 0.00000 0.00000 -0.00001 -0.00001 1.43572 A58 1.51992 0.00000 0.00000 -0.00022 -0.00022 1.51970 A59 2.22230 0.00000 0.00000 -0.00006 -0.00006 2.22225 A60 0.85939 0.00000 0.00000 -0.00012 -0.00012 0.85927 A61 2.14097 0.00000 0.00000 -0.00006 -0.00006 2.14091 A62 1.49307 0.00000 0.00000 -0.00008 -0.00008 1.49300 A63 2.28780 0.00000 0.00000 -0.00022 -0.00022 2.28758 A64 1.98651 0.00000 0.00000 0.00002 0.00002 1.98652 A65 2.07473 0.00000 0.00000 0.00003 0.00003 2.07476 A66 2.07699 0.00000 0.00000 0.00012 0.00012 2.07711 A67 0.93490 0.00000 0.00000 0.00001 0.00001 0.93491 A68 1.03758 0.00000 0.00000 0.00005 0.00005 1.03764 A69 1.67945 0.00000 0.00000 0.00000 0.00000 1.67946 A70 1.90960 0.00000 0.00000 -0.00003 -0.00003 1.90957 A71 1.03769 0.00000 0.00000 -0.00010 -0.00010 1.03759 A72 0.95657 0.00000 0.00000 -0.00007 -0.00007 0.95651 A73 0.77046 0.00000 0.00000 -0.00006 -0.00006 0.77040 A74 1.86645 0.00000 0.00000 -0.00010 -0.00010 1.86635 A75 1.51518 0.00000 0.00000 -0.00004 -0.00004 1.51514 A76 1.67934 0.00000 0.00000 0.00011 0.00011 1.67945 A77 1.90974 0.00000 0.00000 -0.00008 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0.00000 -0.00004 -0.00004 0.05614 D13 -2.54981 0.00000 0.00000 -0.00014 -0.00014 -2.54995 D14 -3.00871 0.00000 0.00000 -0.00011 -0.00011 -3.00882 D15 -2.15560 0.00000 0.00000 -0.00013 -0.00013 -2.15572 D16 1.98358 0.00000 0.00000 -0.00006 -0.00006 1.98352 D17 -2.07080 0.00000 0.00000 -0.00007 -0.00007 -2.07087 D18 -2.52969 0.00000 0.00000 -0.00004 -0.00004 -2.52973 D19 -1.67659 0.00000 0.00000 -0.00006 -0.00006 -1.67664 D20 2.46259 0.00000 0.00000 0.00001 0.00001 2.46260 D21 -3.09913 0.00000 0.00000 -0.00008 -0.00008 -3.09921 D22 2.72517 0.00000 0.00000 -0.00005 -0.00005 2.72511 D23 -2.70491 0.00000 0.00000 -0.00007 -0.00007 -2.70498 D24 1.43427 0.00000 0.00000 0.00000 0.00000 1.43427 D25 -2.02944 0.00000 0.00000 -0.00011 -0.00011 -2.02955 D26 0.62518 0.00000 0.00000 -0.00006 -0.00006 0.62513 D27 -2.87093 0.00000 0.00000 -0.00003 -0.00003 -2.87096 D28 1.38837 0.00000 0.00000 -0.00006 -0.00006 1.38831 D29 1.74410 0.00000 0.00000 -0.00008 -0.00008 1.74402 D30 -3.10264 0.00000 0.00000 0.00005 0.00005 -3.10259 D31 -0.31557 0.00000 0.00000 0.00008 0.00008 -0.31550 D32 -2.33946 0.00000 0.00000 0.00005 0.00005 -2.33941 D33 -1.98373 0.00000 0.00000 0.00004 0.00004 -1.98370 D34 -1.17462 0.00000 0.00000 -0.00003 -0.00003 -1.17465 D35 1.61246 0.00000 0.00000 -0.00001 -0.00001 1.61245 D36 -0.41143 0.00000 0.00000 -0.00003 -0.00003 -0.41146 D37 -0.05570 0.00000 0.00000 -0.00005 -0.00005 -0.05575 D38 2.54985 0.00000 0.00000 -0.00008 -0.00008 2.54977 D39 3.00871 0.00000 0.00000 -0.00001 -0.00001 3.00869 D40 2.15541 0.00000 0.00000 -0.00007 -0.00007 2.15534 D41 -1.98381 0.00000 0.00000 -0.00005 -0.00005 -1.98386 D42 3.09946 0.00000 0.00000 0.00000 0.00000 3.09946 D43 -2.72486 0.00000 0.00000 0.00006 0.00006 -2.72480 D44 2.70503 0.00000 0.00000 0.00001 0.00001 2.70503 D45 -1.43419 0.00000 0.00000 0.00002 0.00002 -1.43417 D46 2.07112 0.00000 0.00000 -0.00001 -0.00001 2.07111 D47 2.52998 0.00000 0.00000 0.00005 0.00005 2.53003 D48 1.67669 0.00000 0.00000 -0.00001 -0.00001 1.67668 D49 -2.46254 0.00000 0.00000 0.00001 0.00001 -2.46253 D50 2.02932 0.00000 0.00000 -0.00010 -0.00010 2.02923 D51 1.67667 0.00000 0.00000 0.00004 0.00004 1.67671 D52 2.70504 0.00000 0.00000 0.00001 0.00001 2.70505 D53 2.15537 0.00000 0.00000 0.00003 0.00003 2.15541 D54 -2.46258 0.00000 0.00000 0.00008 0.00008 -2.46250 D55 -1.43421 0.00000 0.00000 0.00005 0.00005 -1.43416 D56 -1.98388 0.00000 0.00000 0.00007 0.00007 -1.98381 D57 2.07112 0.00000 0.00000 0.00002 0.00002 2.07114 D58 3.09948 0.00000 0.00000 0.00000 0.00000 3.09948 D59 2.54982 0.00000 0.00000 0.00002 0.00002 2.54983 D60 2.53002 0.00000 0.00000 0.00001 0.00001 2.53003 D61 -2.72480 0.00000 0.00000 -0.00002 -0.00002 -2.72482 D62 3.00872 0.00000 0.00000 0.00000 0.00000 3.00872 D63 0.90298 0.00000 0.00000 -0.00007 -0.00007 0.90291 D64 -2.70497 0.00000 0.00000 0.00002 0.00002 -2.70495 D65 -1.67667 0.00000 0.00000 0.00008 0.00008 -1.67659 D66 -2.15569 0.00000 0.00000 0.00001 0.00001 -2.15568 D67 1.43425 0.00000 0.00000 0.00004 0.00004 1.43429 D68 2.46254 0.00000 0.00000 0.00011 0.00011 2.46265 D69 1.98352 0.00000 0.00000 0.00004 0.00004 1.98356 D70 -3.09917 0.00000 0.00000 -0.00001 -0.00001 -3.09918 D71 -2.07088 0.00000 0.00000 0.00005 0.00005 -2.07083 D72 -2.54990 0.00000 0.00000 -0.00001 -0.00001 -2.54991 D73 2.72514 0.00000 0.00000 -0.00003 -0.00003 2.72512 D74 -2.52975 0.00000 0.00000 0.00004 0.00004 -2.52971 D75 -3.00877 0.00000 0.00000 -0.00003 -0.00003 -3.00880 D76 -0.90270 0.00000 0.00000 -0.00003 -0.00003 -0.90274 D77 2.41951 0.00000 0.00000 0.00019 0.00019 2.41969 D78 -2.41970 0.00000 0.00000 0.00009 0.00009 -2.41961 D79 3.14139 0.00000 0.00000 0.00009 0.00009 3.14148 D80 -3.14154 0.00000 0.00000 0.00012 0.00012 -3.14142 D81 -1.69756 0.00000 0.00000 0.00002 0.00002 -1.69754 D82 -2.41966 0.00000 0.00000 0.00002 0.00002 -2.41963 D83 1.69772 0.00001 0.00000 0.00013 0.00013 1.69785 D84 -3.14149 0.00000 0.00000 0.00004 0.00004 -3.14145 D85 2.41960 0.00000 0.00000 0.00004 0.00004 2.41964 D86 -0.41145 0.00000 0.00000 0.00001 0.00001 -0.41144 D87 -0.05578 0.00000 0.00000 0.00008 0.00008 -0.05570 D88 -1.17458 0.00000 0.00000 -0.00007 -0.00007 -1.17465 D89 1.61251 0.00000 0.00000 -0.00004 -0.00004 1.61247 D90 -2.33955 0.00000 0.00000 0.00015 0.00015 -2.33940 D91 -1.98388 0.00001 0.00000 0.00021 0.00021 -1.98366 D92 -3.10268 0.00000 0.00000 0.00007 0.00007 -3.10261 D93 -0.31559 0.00000 0.00000 0.00009 0.00009 -0.31550 D94 1.38824 0.00000 0.00000 0.00011 0.00011 1.38834 D95 1.74391 0.00000 0.00000 0.00017 0.00017 1.74408 D96 0.62511 0.00000 0.00000 0.00003 0.00003 0.62514 D97 -2.87099 0.00000 0.00000 0.00005 0.00005 -2.87093 D98 0.41182 0.00000 0.00000 -0.00001 -0.00001 0.41181 D99 0.05616 0.00000 0.00000 0.00000 0.00000 0.05616 D100 1.17488 0.00000 0.00000 0.00003 0.00003 1.17491 D101 -1.61221 0.00000 0.00000 0.00002 0.00002 -1.61220 D102 -1.38811 0.00000 0.00000 0.00003 0.00003 -1.38808 D103 -1.74377 0.00000 0.00000 0.00004 0.00004 -1.74373 D104 -0.62505 0.00000 0.00000 0.00007 0.00007 -0.62498 D105 2.87104 0.00000 0.00000 0.00006 0.00006 2.87110 D106 2.33980 0.00000 0.00000 -0.00028 -0.00028 2.33952 D107 1.98414 0.00000 0.00000 -0.00027 -0.00027 1.98387 D108 3.10286 0.00000 0.00000 -0.00023 -0.00023 3.10262 D109 0.31576 0.00000 0.00000 -0.00025 -0.00025 0.31551 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000394 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.982119D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,13) 2.3922 -DE/DX = 0.0 ! ! R6 R(1,14) 2.4572 -DE/DX = 0.0 ! ! R7 R(1,16) 2.6768 -DE/DX = 0.0 ! ! R8 R(2,12) 2.4571 -DE/DX = 0.0 ! ! R9 R(3,12) 2.3921 -DE/DX = 0.0 ! ! R10 R(3,16) 2.7768 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,6) 1.076 -DE/DX = 0.0 ! ! R13 R(4,8) 1.3893 -DE/DX = 0.0 ! ! R14 R(4,9) 2.0204 -DE/DX = 0.0 ! ! R15 R(4,10) 2.4572 -DE/DX = 0.0 ! ! R16 R(4,11) 2.3921 -DE/DX = 0.0 ! ! R17 R(4,16) 2.6768 -DE/DX = 0.0 ! ! R18 R(5,9) 2.3923 -DE/DX = 0.0 ! ! R19 R(5,16) 2.777 -DE/DX = 0.0 ! ! R20 R(6,9) 2.4571 -DE/DX = 0.0 ! ! R21 R(7,8) 1.0759 -DE/DX = 0.0 ! ! R22 R(8,9) 2.6768 -DE/DX = 0.0 ! ! R23 R(8,11) 2.7769 -DE/DX = 0.0 ! ! R24 R(8,12) 2.6767 -DE/DX = 0.0 ! ! R25 R(8,13) 2.7767 -DE/DX = 0.0 ! ! R26 R(8,16) 2.879 -DE/DX = 0.0 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R29 R(9,16) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0742 -DE/DX = 0.0 ! ! R31 R(12,14) 1.076 -DE/DX = 0.0 ! ! R32 R(12,16) 1.3893 -DE/DX = 0.0 ! ! R33 R(15,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8168 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0033 -DE/DX = 0.0 ! ! A3 A(2,1,13) 85.5461 -DE/DX = 0.0 ! ! A4 A(2,1,14) 87.082 -DE/DX = 0.0 ! ! A5 A(2,1,16) 131.0767 -DE/DX = 0.0 ! ! A6 A(3,1,8) 118.8836 -DE/DX = 0.0 ! ! A7 A(3,1,13) 122.659 -DE/DX = 0.0 ! ! A8 A(3,1,14) 82.2525 -DE/DX = 0.0 ! ! A9 A(8,1,14) 127.3235 -DE/DX = 0.0 ! ! A10 A(13,1,14) 43.5888 -DE/DX = 0.0 ! ! A11 A(13,1,16) 49.2355 -DE/DX = 0.0 ! ! A12 A(14,1,16) 48.7975 -DE/DX = 0.0 ! ! A13 A(5,4,6) 113.82 -DE/DX = 0.0 ! ! A14 A(5,4,8) 118.8704 -DE/DX = 0.0 ! ! A15 A(5,4,10) 82.2584 -DE/DX = 0.0 ! ! A16 A(5,4,11) 122.6683 -DE/DX = 0.0 ! ! A17 A(6,4,8) 119.0063 -DE/DX = 0.0 ! ! A18 A(6,4,10) 87.0846 -DE/DX = 0.0 ! ! A19 A(6,4,11) 85.5375 -DE/DX = 0.0 ! ! A20 A(6,4,16) 131.0717 -DE/DX = 0.0 ! ! A21 A(8,4,10) 127.3286 -DE/DX = 0.0 ! ! A22 A(10,4,11) 43.5888 -DE/DX = 0.0 ! ! A23 A(10,4,16) 48.7953 -DE/DX = 0.0 ! ! A24 A(11,4,16) 49.2351 -DE/DX = 0.0 ! ! A25 A(1,8,4) 120.502 -DE/DX = 0.0 ! ! A26 A(1,8,7) 118.189 -DE/DX = 0.0 ! ! A27 A(1,8,9) 96.2231 -DE/DX = 0.0 ! ! A28 A(1,8,11) 106.9387 -DE/DX = 0.0 ! ! A29 A(4,8,7) 118.1922 -DE/DX = 0.0 ! ! A30 A(4,8,12) 96.226 -DE/DX = 0.0 ! ! A31 A(4,8,13) 106.9365 -DE/DX = 0.0 ! ! A32 A(7,8,9) 109.4167 -DE/DX = 0.0 ! ! A33 A(7,8,11) 86.8184 -DE/DX = 0.0 ! ! A34 A(7,8,12) 109.4088 -DE/DX = 0.0 ! ! A35 A(7,8,13) 86.8091 -DE/DX = 0.0 ! ! A36 A(7,8,16) 122.4785 -DE/DX = 0.0 ! ! A37 A(9,8,12) 53.5661 -DE/DX = 0.0 ! ! A38 A(9,8,13) 59.4519 -DE/DX = 0.0 ! ! A39 A(11,8,12) 59.4522 -DE/DX = 0.0 ! ! A40 A(11,8,13) 54.8062 -DE/DX = 0.0 ! ! A41 A(11,8,16) 44.1409 -DE/DX = 0.0 ! ! A42 A(13,8,16) 44.1428 -DE/DX = 0.0 ! ! A43 A(5,9,6) 43.5894 -DE/DX = 0.0 ! ! A44 A(5,9,8) 49.2328 -DE/DX = 0.0 ! ! A45 A(5,9,10) 85.5442 -DE/DX = 0.0 ! ! A46 A(5,9,11) 122.6586 -DE/DX = 0.0 ! ! A47 A(6,9,8) 48.7971 -DE/DX = 0.0 ! ! A48 A(6,9,10) 87.0886 -DE/DX = 0.0 ! ! A49 A(6,9,11) 82.2489 -DE/DX = 0.0 ! ! A50 A(6,9,16) 127.3302 -DE/DX = 0.0 ! ! A51 A(8,9,10) 131.077 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8182 -DE/DX = 0.0 ! ! A53 A(10,9,16) 119.0029 -DE/DX = 0.0 ! ! A54 A(11,9,16) 118.8773 -DE/DX = 0.0 ! ! A55 A(2,12,3) 43.5895 -DE/DX = 0.0 ! ! A56 A(2,12,8) 48.7985 -DE/DX = 0.0 ! ! A57 A(2,12,13) 82.2616 -DE/DX = 0.0 ! ! A58 A(2,12,14) 87.0849 -DE/DX = 0.0 ! ! A59 A(2,12,16) 127.3287 -DE/DX = 0.0 ! ! A60 A(3,12,8) 49.2395 -DE/DX = 0.0 ! ! A61 A(3,12,13) 122.6688 -DE/DX = 0.0 ! ! A62 A(3,12,14) 85.5468 -DE/DX = 0.0 ! ! A63 A(8,12,14) 131.0813 -DE/DX = 0.0 ! ! A64 A(13,12,14) 113.8184 -DE/DX = 0.0 ! ! A65 A(13,12,16) 118.8733 -DE/DX = 0.0 ! ! A66 A(14,12,16) 119.0029 -DE/DX = 0.0 ! ! A67 A(1,16,4) 53.5656 -DE/DX = 0.0 ! ! A68 A(1,16,5) 59.4492 -DE/DX = 0.0 ! ! A69 A(1,16,9) 96.2255 -DE/DX = 0.0 ! ! A70 A(1,16,15) 109.4121 -DE/DX = 0.0 ! ! A71 A(3,16,4) 59.4553 -DE/DX = 0.0 ! ! A72 A(3,16,5) 54.8075 -DE/DX = 0.0 ! ! A73 A(3,16,8) 44.144 -DE/DX = 0.0 ! ! A74 A(3,16,9) 106.9398 -DE/DX = 0.0 ! ! A75 A(3,16,15) 86.8133 -DE/DX = 0.0 ! ! A76 A(4,16,12) 96.2191 -DE/DX = 0.0 ! ! A77 A(4,16,15) 109.4199 -DE/DX = 0.0 ! ! A78 A(5,16,8) 44.1392 -DE/DX = 0.0 ! ! A79 A(5,16,12) 106.9322 -DE/DX = 0.0 ! ! A80 A(5,16,15) 86.8219 -DE/DX = 0.0 ! ! A81 A(8,16,15) 122.482 -DE/DX = 0.0 ! ! A82 A(9,16,12) 120.499 -DE/DX = 0.0 ! ! A83 A(9,16,15) 118.1932 -DE/DX = 0.0 ! ! A84 A(12,16,15) 118.191 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 177.7741 -DE/DX = 0.0 ! ! D2 D(2,1,8,7) 18.086 -DE/DX = 0.0 ! ! D3 D(2,1,8,9) 134.0526 -DE/DX = 0.0 ! ! D4 D(2,1,8,11) 113.6757 -DE/DX = 0.0 ! ! D5 D(3,1,8,4) -35.803 -DE/DX = 0.0 ! ! D6 D(3,1,8,7) 164.509 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) -79.5244 -DE/DX = 0.0 ! ! D8 D(3,1,8,11) -99.9014 -DE/DX = 0.0 ! ! D9 D(14,1,8,4) 67.3177 -DE/DX = 0.0 ! ! D10 D(14,1,8,7) -92.3703 -DE/DX = 0.0 ! ! D11 D(14,1,8,9) 23.5963 -DE/DX = 0.0 ! ! D12 D(14,1,8,11) 3.2193 -DE/DX = 0.0 ! ! D13 D(2,1,16,4) -146.0936 -DE/DX = 0.0 ! ! D14 D(2,1,16,5) -172.3861 -DE/DX = 0.0 ! ! D15 D(2,1,16,9) -123.5067 -DE/DX = 0.0 ! ! D16 D(2,1,16,15) 113.6506 -DE/DX = 0.0 ! ! D17 D(13,1,16,4) -118.6483 -DE/DX = 0.0 ! ! D18 D(13,1,16,5) -144.9408 -DE/DX = 0.0 ! ! D19 D(13,1,16,9) -96.0614 -DE/DX = 0.0 ! ! D20 D(13,1,16,15) 141.0959 -DE/DX = 0.0 ! ! D21 D(14,1,16,4) -177.5668 -DE/DX = 0.0 ! ! D22 D(14,1,16,5) 156.1407 -DE/DX = 0.0 ! ! D23 D(14,1,16,9) -154.9799 -DE/DX = 0.0 ! ! D24 D(14,1,16,15) 82.1774 -DE/DX = 0.0 ! ! D25 D(1,3,12,16) -116.2782 -DE/DX = 0.0 ! ! D26 D(5,4,8,1) 35.8204 -DE/DX = 0.0 ! ! D27 D(5,4,8,7) -164.4921 -DE/DX = 0.0 ! ! D28 D(5,4,8,12) 79.5477 -DE/DX = 0.0 ! ! D29 D(5,4,8,13) 99.9293 -DE/DX = 0.0 ! ! D30 D(6,4,8,1) -177.7684 -DE/DX = 0.0 ! ! D31 D(6,4,8,7) -18.0809 -DE/DX = 0.0 ! ! D32 D(6,4,8,12) -134.0411 -DE/DX = 0.0 ! ! D33 D(6,4,8,13) -113.6595 -DE/DX = 0.0 ! ! D34 D(10,4,8,1) -67.3005 -DE/DX = 0.0 ! ! D35 D(10,4,8,7) 92.3869 -DE/DX = 0.0 ! ! D36 D(10,4,8,12) -23.5733 -DE/DX = 0.0 ! ! D37 D(10,4,8,13) -3.1917 -DE/DX = 0.0 ! ! D38 D(6,4,16,1) 146.0955 -DE/DX = 0.0 ! ! D39 D(6,4,16,3) 172.3861 -DE/DX = 0.0 ! ! D40 D(6,4,16,12) 123.4961 -DE/DX = 0.0 ! ! D41 D(6,4,16,15) -113.664 -DE/DX = 0.0 ! ! D42 D(10,4,16,1) 177.5861 -DE/DX = 0.0 ! ! D43 D(10,4,16,3) -156.1232 -DE/DX = 0.0 ! ! D44 D(10,4,16,12) 154.9867 -DE/DX = 0.0 ! ! D45 D(10,4,16,15) -82.1733 -DE/DX = 0.0 ! ! D46 D(11,4,16,1) 118.6665 -DE/DX = 0.0 ! ! D47 D(11,4,16,3) 144.9571 -DE/DX = 0.0 ! ! D48 D(11,4,16,12) 96.0671 -DE/DX = 0.0 ! ! D49 D(11,4,16,15) -141.093 -DE/DX = 0.0 ! ! D50 D(4,5,9,16) 116.2716 -DE/DX = 0.0 ! ! D51 D(1,8,9,5) 96.0664 -DE/DX = 0.0 ! ! D52 D(1,8,9,6) 154.9872 -DE/DX = 0.0 ! ! D53 D(1,8,9,10) 123.4939 -DE/DX = 0.0 ! ! D54 D(7,8,9,5) -141.0952 -DE/DX = 0.0 ! ! D55 D(7,8,9,6) -82.1744 -DE/DX = 0.0 ! ! D56 D(7,8,9,10) -113.6677 -DE/DX = 0.0 ! ! D57 D(12,8,9,5) 118.6662 -DE/DX = 0.0 ! ! D58 D(12,8,9,6) 177.5869 -DE/DX = 0.0 ! ! D59 D(12,8,9,10) 146.0937 -DE/DX = 0.0 ! ! D60 D(13,8,9,5) 144.9597 -DE/DX = 0.0 ! ! D61 D(13,8,9,6) -156.1195 -DE/DX = 0.0 ! ! D62 D(13,8,9,10) 172.3872 -DE/DX = 0.0 ! ! D63 D(9,8,11,4) 51.7367 -DE/DX = 0.0 ! ! D64 D(4,8,12,2) -154.9831 -DE/DX = 0.0 ! ! D65 D(4,8,12,3) -96.0662 -DE/DX = 0.0 ! ! D66 D(4,8,12,14) -123.5118 -DE/DX = 0.0 ! ! D67 D(7,8,12,2) 82.1762 -DE/DX = 0.0 ! ! D68 D(7,8,12,3) 141.0932 -DE/DX = 0.0 ! ! D69 D(7,8,12,14) 113.6476 -DE/DX = 0.0 ! ! D70 D(9,8,12,2) -177.5696 -DE/DX = 0.0 ! ! D71 D(9,8,12,3) -118.6527 -DE/DX = 0.0 ! ! D72 D(9,8,12,14) -146.0983 -DE/DX = 0.0 ! ! D73 D(11,8,12,2) 156.1391 -DE/DX = 0.0 ! ! D74 D(11,8,12,3) -144.944 -DE/DX = 0.0 ! ! D75 D(11,8,12,14) -172.3896 -DE/DX = 0.0 ! ! D76 D(12,8,13,1) -51.7211 -DE/DX = 0.0 ! ! D77 D(7,8,16,3) 138.6276 -DE/DX = 0.0 ! ! D78 D(7,8,16,5) -138.6386 -DE/DX = 0.0 ! ! D79 D(7,8,16,15) 179.9885 -DE/DX = 0.0 ! ! D80 D(11,8,16,3) -179.9969 -DE/DX = 0.0 ! ! D81 D(11,8,16,5) -97.2631 -DE/DX = 0.0 ! ! D82 D(11,8,16,15) -138.6361 -DE/DX = 0.0 ! ! D83 D(13,8,16,3) 97.2719 -DE/DX = 0.0 ! ! D84 D(13,8,16,5) -179.9943 -DE/DX = 0.0 ! ! D85 D(13,8,16,15) 138.6328 -DE/DX = 0.0 ! ! D86 D(6,9,16,1) -23.5745 -DE/DX = 0.0 ! ! D87 D(6,9,16,3) -3.1959 -DE/DX = 0.0 ! ! D88 D(6,9,16,12) -67.2985 -DE/DX = 0.0 ! ! D89 D(6,9,16,15) 92.3898 -DE/DX = 0.0 ! ! D90 D(10,9,16,1) -134.0463 -DE/DX = 0.0 ! ! D91 D(10,9,16,3) -113.6678 -DE/DX = 0.0 ! ! D92 D(10,9,16,12) -177.7703 -DE/DX = 0.0 ! ! D93 D(10,9,16,15) -18.082 -DE/DX = 0.0 ! ! D94 D(11,9,16,1) 79.5401 -DE/DX = 0.0 ! ! D95 D(11,9,16,3) 99.9187 -DE/DX = 0.0 ! ! D96 D(11,9,16,12) 35.8161 -DE/DX = 0.0 ! ! D97 D(11,9,16,15) -164.4956 -DE/DX = 0.0 ! ! D98 D(2,12,16,4) 23.5957 -DE/DX = 0.0 ! ! D99 D(2,12,16,5) 3.2179 -DE/DX = 0.0 ! ! D100 D(2,12,16,9) 67.3157 -DE/DX = 0.0 ! ! D101 D(2,12,16,15) -92.373 -DE/DX = 0.0 ! ! D102 D(13,12,16,4) -79.5328 -DE/DX = 0.0 ! ! D103 D(13,12,16,5) -99.9105 -DE/DX = 0.0 ! ! D104 D(13,12,16,9) -35.8127 -DE/DX = 0.0 ! ! D105 D(13,12,16,15) 164.4986 -DE/DX = 0.0 ! ! D106 D(14,12,16,4) 134.0605 -DE/DX = 0.0 ! ! D107 D(14,12,16,5) 113.6827 -DE/DX = 0.0 ! ! D108 D(14,12,16,9) 177.7805 -DE/DX = 0.0 ! ! D109 D(14,12,16,15) 18.0918 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359334 -0.206150 -0.060081 2 1 0 2.278067 0.340090 0.063623 3 1 0 1.439301 -1.249805 0.181416 4 6 0 -1.052805 -0.217281 -0.028438 5 1 0 -1.116611 -1.261569 0.215293 6 1 0 -1.973018 0.320447 0.119283 7 1 0 0.148048 1.520443 0.166602 8 6 0 0.152988 0.444600 0.166626 9 6 0 -1.078064 -0.450976 -2.035134 10 1 0 -1.996739 -0.997321 -2.158797 11 1 0 -1.158087 0.592650 -2.276823 12 6 0 1.334050 -0.439508 -2.066765 13 1 0 1.397720 0.604823 -2.310311 14 1 0 2.254312 -0.977092 -2.214712 15 1 0 0.133431 -2.177420 -2.261920 16 6 0 0.128310 -1.101581 -2.261875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 H 1.074212 1.801435 0.000000 4 C 2.412372 3.378438 2.705686 0.000000 5 H 2.705559 3.756614 2.556164 1.074250 0.000000 6 H 3.378468 4.251494 3.756790 1.075995 1.801506 7 H 2.121255 2.437379 3.056440 2.121267 3.056358 8 C 1.389296 2.130139 2.127399 1.389271 2.127267 9 C 3.146695 4.036605 3.447949 2.020415 2.392273 10 H 4.036557 5.000178 4.164939 2.457214 2.545733 11 H 3.448106 4.165168 4.022934 2.392134 3.106524 12 C 2.020365 2.457130 2.392065 3.146622 3.448088 13 H 2.392213 2.545713 3.106457 3.447879 4.022929 14 H 2.457188 2.631794 2.545594 4.036598 4.165210 15 H 3.199507 4.042952 2.921585 3.199647 2.921982 16 C 2.676774 3.479628 2.776750 2.676800 2.777011 6 7 8 9 10 6 H 0.000000 7 H 2.437448 0.000000 8 C 2.130154 1.075854 0.000000 9 C 2.457142 3.199607 2.676806 0.000000 10 H 2.631867 4.043109 3.479663 1.075987 0.000000 11 H 2.545492 2.921835 2.776919 1.074231 1.801464 12 C 4.036463 3.199365 2.676674 2.412349 3.378428 13 H 4.164813 2.921496 2.776733 2.705539 3.756617 14 H 5.000146 4.042856 3.479589 3.378428 4.251467 15 H 4.043092 4.424040 3.573962 2.121265 2.437395 16 C 3.479606 3.573920 2.879045 1.389258 2.130101 11 12 13 14 15 11 H 0.000000 12 C 2.705590 0.000000 13 H 2.556055 1.074242 0.000000 14 H 3.756649 1.075996 1.801483 0.000000 15 H 3.056392 2.121299 3.056410 2.437448 0.000000 16 C 2.127312 1.389323 2.127337 2.130166 1.075851 16 16 C 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 0.977417 1.205859 -0.256855 2 1 0 1.301566 2.125325 0.198402 3 1 0 0.823003 1.277818 -1.317473 4 6 0 0.976639 -1.206513 -0.256703 5 1 0 0.822514 -1.278346 -1.317410 6 1 0 1.300087 -2.126169 0.198685 7 1 0 1.804304 -0.000486 1.279605 8 6 0 1.412483 -0.000448 0.277638 9 6 0 -0.977459 -1.205864 0.256696 10 1 0 -1.301609 -2.125273 -0.198674 11 1 0 -0.823236 -1.277876 1.317357 12 6 0 -0.976548 1.206484 0.256853 13 1 0 -0.822237 1.278179 1.317534 14 1 0 -1.300155 2.126193 -0.198318 15 1 0 -1.804386 0.000693 -1.279590 16 6 0 -1.412505 0.000472 -0.277650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906731 4.0337930 2.4716732 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14412 0.20679 0.28002 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34111 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53026 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57355 0.88000 0.88842 0.89371 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12132 1.14697 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45971 1.48854 1.61266 1.62734 1.67687 Alpha virt. eigenvalues -- 1.77721 1.95845 2.00059 2.28241 2.30810 Alpha virt. eigenvalues -- 2.75411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373137 0.387641 0.397079 -0.112846 0.000553 0.003386 2 H 0.387641 0.471763 -0.024078 0.003386 -0.000042 -0.000062 3 H 0.397079 -0.024078 0.474369 0.000556 0.001854 -0.000042 4 C -0.112846 0.003386 0.000556 5.373167 0.397086 0.387642 5 H 0.000553 -0.000042 0.001854 0.397086 0.474393 -0.024075 6 H 0.003386 -0.000062 -0.000042 0.387642 -0.024075 0.471762 7 H -0.042381 -0.002378 0.002273 -0.042376 0.002274 -0.002378 8 C 0.438442 -0.044486 -0.049706 0.438454 -0.049734 -0.044484 9 C -0.018443 0.000187 0.000461 0.093285 -0.021001 -0.010548 10 H 0.000187 0.000000 -0.000011 -0.010543 -0.000563 -0.000292 11 H 0.000461 -0.000011 -0.000005 -0.021011 0.000959 -0.000563 12 C 0.093344 -0.010549 -0.021015 -0.018449 0.000460 0.000187 13 H -0.021009 -0.000563 0.000960 0.000461 -0.000005 -0.000011 14 H -0.010549 -0.000292 -0.000563 0.000187 -0.000011 0.000000 15 H 0.000216 -0.000016 0.000398 0.000217 0.000397 -0.000016 16 C -0.055810 0.001084 -0.006389 -0.055808 -0.006387 0.001083 7 8 9 10 11 12 1 C -0.042381 0.438442 -0.018443 0.000187 0.000461 0.093344 2 H -0.002378 -0.044486 0.000187 0.000000 -0.000011 -0.010549 3 H 0.002273 -0.049706 0.000461 -0.000011 -0.000005 -0.021015 4 C -0.042376 0.438454 0.093285 -0.010543 -0.021011 -0.018449 5 H 0.002274 -0.049734 -0.021001 -0.000563 0.000959 0.000460 6 H -0.002378 -0.044484 -0.010548 -0.000292 -0.000563 0.000187 7 H 0.468732 0.407692 0.000218 -0.000016 0.000398 0.000216 8 C 0.407692 5.303754 -0.055805 0.001083 -0.006389 -0.055828 9 C 0.000218 -0.055805 5.373146 0.387644 0.397087 -0.112855 10 H -0.000016 0.001083 0.387644 0.471768 -0.024078 0.003386 11 H 0.000398 -0.006389 0.397087 -0.024078 0.474385 0.000553 12 C 0.000216 -0.055828 -0.112855 0.003386 0.000553 5.373187 13 H 0.000398 -0.006390 0.000555 -0.000042 0.001854 0.397080 14 H -0.000016 0.001084 0.003386 -0.000062 -0.000042 0.387638 15 H 0.000004 0.000010 -0.042377 -0.002379 0.002274 -0.042375 16 C 0.000010 -0.052661 0.438461 -0.044490 -0.049722 0.438430 13 14 15 16 1 C -0.021009 -0.010549 0.000216 -0.055810 2 H -0.000563 -0.000292 -0.000016 0.001084 3 H 0.000960 -0.000563 0.000398 -0.006389 4 C 0.000461 0.000187 0.000217 -0.055808 5 H -0.000005 -0.000011 0.000397 -0.006387 6 H -0.000011 0.000000 -0.000016 0.001083 7 H 0.000398 -0.000016 0.000004 0.000010 8 C -0.006390 0.001084 0.000010 -0.052661 9 C 0.000555 0.003386 -0.042377 0.438461 10 H -0.000042 -0.000062 -0.002379 -0.044490 11 H 0.001854 -0.000042 0.002274 -0.049722 12 C 0.397080 0.387638 -0.042375 0.438430 13 H 0.474396 -0.024076 0.002274 -0.049723 14 H -0.024076 0.471769 -0.002378 -0.044483 15 H 0.002274 -0.002378 0.468727 0.407692 16 C -0.049723 -0.044483 0.407692 5.303754 Mulliken atomic charges: 1 1 C -0.433407 2 H 0.218418 3 H 0.223858 4 C -0.433407 5 H 0.223842 6 H 0.218412 7 H 0.207331 8 C -0.225036 9 C -0.433399 10 H 0.218409 11 H 0.223851 12 C -0.433412 13 H 0.223842 14 H 0.218408 15 H 0.207331 16 C -0.225041 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008870 4 C 0.008847 8 C -0.017705 9 C 0.008861 12 C 0.008838 16 C -0.017710 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3747 YY= -35.6423 ZZ= -36.8766 XY= 0.0030 XZ= 2.0260 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4101 YY= 3.3222 ZZ= 2.0879 XY= 0.0030 XZ= 2.0260 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 0.0003 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.0007 XXZ= -0.0004 XZZ= 0.0000 YZZ= -0.0003 YYZ= 0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6359 YYYY= -308.2265 ZZZZ= -86.4960 XXXY= 0.0215 XXXZ= 13.2396 YYYX= 0.0064 YYYZ= -0.0060 ZZZX= 2.6557 ZZZY= -0.0017 XXYY= -111.4785 XXZZ= -73.4628 YYZZ= -68.8252 XXYZ= -0.0011 YYXZ= 4.0257 ZZXY= 0.0005 N-N= 2.317598538371D+02 E-N=-1.001860467012D+03 KE= 2.312266663709D+02 1|1|UNPC-CHWS-LAP77|FTS|RHF|3-21G|C6H10|MC1210|06-Feb-2013|0||# opt=(c alcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required ||0,1|C,1.3593343224,-0.2061495163,-0.0600808988|H,2.2780665134,0.3400 895233,0.063622648|H,1.4393008333,-1.2498045616,0.1814162827|C,-1.0528 047969,-0.2172808473,-0.0284383566|H,-1.1166111922,-1.2615689419,0.215 2933444|H,-1.9730180741,0.3204465843,0.1192829282|H,0.1480483322,1.520 4431355,0.1666023956|C,0.1529880737,0.4446002136,0.1666255956|C,-1.078 0644411,-0.4509758422,-2.035133845|H,-1.9967391428,-0.9973208324,-2.15 87969642|H,-1.1580870482,0.5926496428,-2.2768229289|C,1.3340495081,-0. 4395078046,-2.0667646073|H,1.3977198057,0.604822672,-2.3103111095|H,2. 2543118104,-0.9770915106,-2.2147121499|H,0.1334314555,-2.1774202381,-2 .2619200769|C,0.1283098606,-1.1015810764,-2.2618753573||Version=EM64W- G09RevC.01|State=1-A|HF=-231.6193225|RMSD=6.691e-009|RMSF=1.279e-005|D ipole=0.0000464,0.0000008,-0.0000163|Quadrupole=2.4689058,1.8346232,-4 .3035291,-0.0075603,-0.0850843,-0.7845568|PG=C01 [X(C6H10)]||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 2 minutes 30.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 06 17:06:15 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\chair_1\d2h_opti_fre_2.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3593343224,-0.2061495163,-0.0600808988 H,0,2.2780665134,0.3400895233,0.063622648 H,0,1.4393008333,-1.2498045616,0.1814162827 C,0,-1.0528047969,-0.2172808473,-0.0284383566 H,0,-1.1166111922,-1.2615689419,0.2152933444 H,0,-1.9730180741,0.3204465843,0.1192829282 H,0,0.1480483322,1.5204431355,0.1666023956 C,0,0.1529880737,0.4446002136,0.1666255956 C,0,-1.0780644411,-0.4509758422,-2.035133845 H,0,-1.9967391428,-0.9973208324,-2.1587969642 H,0,-1.1580870482,0.5926496428,-2.2768229289 C,0,1.3340495081,-0.4395078046,-2.0667646073 H,0,1.3977198057,0.604822672,-2.3103111095 H,0,2.2543118104,-0.9770915106,-2.2147121499 H,0,0.1334314555,-2.1774202381,-2.2619200769 C,0,0.1283098606,-1.1015810764,-2.2618753573 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.0204 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.3922 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.4572 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.6768 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.4571 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.3921 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.7768 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.076 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(4,9) 2.0204 calculate D2E/DX2 analytically ! ! R15 R(4,10) 2.4572 calculate D2E/DX2 analytically ! ! R16 R(4,11) 2.3921 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.6768 calculate D2E/DX2 analytically ! ! R18 R(5,9) 2.3923 calculate D2E/DX2 analytically ! ! R19 R(5,16) 2.777 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.4571 calculate D2E/DX2 analytically ! ! R21 R(7,8) 1.0759 calculate D2E/DX2 analytically ! ! R22 R(8,9) 2.6768 calculate D2E/DX2 analytically ! ! R23 R(8,11) 2.7769 calculate D2E/DX2 analytically ! ! R24 R(8,12) 2.6767 calculate D2E/DX2 analytically ! ! R25 R(8,13) 2.7767 calculate D2E/DX2 analytically ! ! R26 R(8,16) 2.879 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R29 R(9,16) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0742 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.076 calculate D2E/DX2 analytically ! ! R32 R(12,16) 1.3893 calculate D2E/DX2 analytically ! ! R33 R(15,16) 1.0759 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8168 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.0033 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 85.5461 calculate D2E/DX2 analytically ! ! A4 A(2,1,14) 87.082 calculate D2E/DX2 analytically ! ! A5 A(2,1,16) 131.0767 calculate D2E/DX2 analytically ! ! A6 A(3,1,8) 118.8836 calculate D2E/DX2 analytically ! ! A7 A(3,1,13) 122.659 calculate D2E/DX2 analytically ! ! A8 A(3,1,14) 82.2525 calculate D2E/DX2 analytically ! ! A9 A(8,1,14) 127.3235 calculate D2E/DX2 analytically ! ! A10 A(13,1,14) 43.5888 calculate D2E/DX2 analytically ! ! A11 A(13,1,16) 49.2355 calculate D2E/DX2 analytically ! ! A12 A(14,1,16) 48.7975 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 113.82 calculate D2E/DX2 analytically ! ! A14 A(5,4,8) 118.8704 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 82.2584 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 122.6683 calculate D2E/DX2 analytically ! ! A17 A(6,4,8) 119.0063 calculate D2E/DX2 analytically ! ! A18 A(6,4,10) 87.0846 calculate D2E/DX2 analytically ! ! A19 A(6,4,11) 85.5375 calculate D2E/DX2 analytically ! ! A20 A(6,4,16) 131.0717 calculate D2E/DX2 analytically ! ! A21 A(8,4,10) 127.3286 calculate D2E/DX2 analytically ! ! A22 A(10,4,11) 43.5888 calculate D2E/DX2 analytically ! ! A23 A(10,4,16) 48.7953 calculate D2E/DX2 analytically ! ! A24 A(11,4,16) 49.2351 calculate D2E/DX2 analytically ! ! A25 A(1,8,4) 120.502 calculate D2E/DX2 analytically ! ! A26 A(1,8,7) 118.189 calculate D2E/DX2 analytically ! ! A27 A(1,8,9) 96.2231 calculate D2E/DX2 analytically ! ! A28 A(1,8,11) 106.9387 calculate D2E/DX2 analytically ! ! A29 A(4,8,7) 118.1922 calculate D2E/DX2 analytically ! ! A30 A(4,8,12) 96.226 calculate D2E/DX2 analytically ! ! A31 A(4,8,13) 106.9365 calculate D2E/DX2 analytically ! ! A32 A(7,8,9) 109.4167 calculate D2E/DX2 analytically ! ! A33 A(7,8,11) 86.8184 calculate D2E/DX2 analytically ! ! A34 A(7,8,12) 109.4088 calculate D2E/DX2 analytically ! ! A35 A(7,8,13) 86.8091 calculate D2E/DX2 analytically ! ! A36 A(7,8,16) 122.4785 calculate D2E/DX2 analytically ! ! A37 A(9,8,12) 53.5661 calculate D2E/DX2 analytically ! ! A38 A(9,8,13) 59.4519 calculate D2E/DX2 analytically ! ! A39 A(11,8,12) 59.4522 calculate D2E/DX2 analytically ! ! A40 A(11,8,13) 54.8062 calculate D2E/DX2 analytically ! ! A41 A(11,8,16) 44.1409 calculate D2E/DX2 analytically ! ! A42 A(13,8,16) 44.1428 calculate D2E/DX2 analytically ! ! A43 A(5,9,6) 43.5894 calculate D2E/DX2 analytically ! ! A44 A(5,9,8) 49.2328 calculate D2E/DX2 analytically ! ! A45 A(5,9,10) 85.5442 calculate D2E/DX2 analytically ! ! A46 A(5,9,11) 122.6586 calculate D2E/DX2 analytically ! ! A47 A(6,9,8) 48.7971 calculate D2E/DX2 analytically ! ! A48 A(6,9,10) 87.0886 calculate D2E/DX2 analytically ! ! A49 A(6,9,11) 82.2489 calculate D2E/DX2 analytically ! ! A50 A(6,9,16) 127.3302 calculate D2E/DX2 analytically ! ! A51 A(8,9,10) 131.077 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 113.8182 calculate D2E/DX2 analytically ! ! A53 A(10,9,16) 119.0029 calculate D2E/DX2 analytically ! ! A54 A(11,9,16) 118.8773 calculate D2E/DX2 analytically ! ! A55 A(2,12,3) 43.5895 calculate D2E/DX2 analytically ! ! A56 A(2,12,8) 48.7985 calculate D2E/DX2 analytically ! ! A57 A(2,12,13) 82.2616 calculate D2E/DX2 analytically ! ! A58 A(2,12,14) 87.0849 calculate D2E/DX2 analytically ! ! A59 A(2,12,16) 127.3287 calculate D2E/DX2 analytically ! ! A60 A(3,12,8) 49.2395 calculate D2E/DX2 analytically ! ! A61 A(3,12,13) 122.6688 calculate D2E/DX2 analytically ! ! A62 A(3,12,14) 85.5468 calculate D2E/DX2 analytically ! ! A63 A(8,12,14) 131.0813 calculate D2E/DX2 analytically ! ! A64 A(13,12,14) 113.8184 calculate D2E/DX2 analytically ! ! A65 A(13,12,16) 118.8733 calculate D2E/DX2 analytically ! ! A66 A(14,12,16) 119.0029 calculate D2E/DX2 analytically ! ! A67 A(1,16,4) 53.5656 calculate D2E/DX2 analytically ! ! A68 A(1,16,5) 59.4492 calculate D2E/DX2 analytically ! ! A69 A(1,16,9) 96.2255 calculate D2E/DX2 analytically ! ! A70 A(1,16,15) 109.4121 calculate D2E/DX2 analytically ! ! A71 A(3,16,4) 59.4553 calculate D2E/DX2 analytically ! ! A72 A(3,16,5) 54.8075 calculate D2E/DX2 analytically ! ! A73 A(3,16,8) 44.144 calculate D2E/DX2 analytically ! ! A74 A(3,16,9) 106.9398 calculate D2E/DX2 analytically ! ! A75 A(3,16,15) 86.8133 calculate D2E/DX2 analytically ! ! A76 A(4,16,12) 96.2191 calculate D2E/DX2 analytically ! ! A77 A(4,16,15) 109.4199 calculate D2E/DX2 analytically ! ! A78 A(5,16,8) 44.1392 calculate D2E/DX2 analytically ! ! A79 A(5,16,12) 106.9322 calculate D2E/DX2 analytically ! ! A80 A(5,16,15) 86.8219 calculate D2E/DX2 analytically ! ! A81 A(8,16,15) 122.482 calculate D2E/DX2 analytically ! ! A82 A(9,16,12) 120.499 calculate D2E/DX2 analytically ! ! A83 A(9,16,15) 118.1932 calculate D2E/DX2 analytically ! ! A84 A(12,16,15) 118.191 calculate D2E/DX2 analytically ! ! D1 D(2,1,8,4) 177.7741 calculate D2E/DX2 analytically ! ! D2 D(2,1,8,7) 18.086 calculate D2E/DX2 analytically ! ! D3 D(2,1,8,9) 134.0526 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,11) 113.6757 calculate D2E/DX2 analytically ! ! D5 D(3,1,8,4) -35.803 calculate D2E/DX2 analytically ! ! D6 D(3,1,8,7) 164.509 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) -79.5244 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,11) -99.9014 calculate D2E/DX2 analytically ! ! D9 D(14,1,8,4) 67.3177 calculate D2E/DX2 analytically ! ! D10 D(14,1,8,7) -92.3703 calculate D2E/DX2 analytically ! ! D11 D(14,1,8,9) 23.5963 calculate D2E/DX2 analytically ! ! D12 D(14,1,8,11) 3.2193 calculate D2E/DX2 analytically ! ! D13 D(2,1,16,4) -146.0936 calculate D2E/DX2 analytically ! ! D14 D(2,1,16,5) -172.3861 calculate D2E/DX2 analytically ! ! D15 D(2,1,16,9) -123.5067 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,15) 113.6506 calculate D2E/DX2 analytically ! ! D17 D(13,1,16,4) -118.6483 calculate D2E/DX2 analytically ! ! D18 D(13,1,16,5) -144.9408 calculate D2E/DX2 analytically ! ! D19 D(13,1,16,9) -96.0614 calculate D2E/DX2 analytically ! ! D20 D(13,1,16,15) 141.0959 calculate D2E/DX2 analytically ! ! D21 D(14,1,16,4) -177.5668 calculate D2E/DX2 analytically ! ! D22 D(14,1,16,5) 156.1407 calculate D2E/DX2 analytically ! ! D23 D(14,1,16,9) -154.9799 calculate D2E/DX2 analytically ! ! D24 D(14,1,16,15) 82.1774 calculate D2E/DX2 analytically ! ! D25 D(1,3,12,16) -116.2782 calculate D2E/DX2 analytically ! ! D26 D(5,4,8,1) 35.8204 calculate D2E/DX2 analytically ! ! D27 D(5,4,8,7) -164.4921 calculate D2E/DX2 analytically ! ! D28 D(5,4,8,12) 79.5477 calculate D2E/DX2 analytically ! ! D29 D(5,4,8,13) 99.9293 calculate D2E/DX2 analytically ! ! D30 D(6,4,8,1) -177.7684 calculate D2E/DX2 analytically ! ! D31 D(6,4,8,7) -18.0809 calculate D2E/DX2 analytically ! ! D32 D(6,4,8,12) -134.0411 calculate D2E/DX2 analytically ! ! D33 D(6,4,8,13) -113.6595 calculate D2E/DX2 analytically ! ! D34 D(10,4,8,1) -67.3005 calculate D2E/DX2 analytically ! ! D35 D(10,4,8,7) 92.3869 calculate D2E/DX2 analytically ! ! D36 D(10,4,8,12) -23.5733 calculate D2E/DX2 analytically ! ! D37 D(10,4,8,13) -3.1917 calculate D2E/DX2 analytically ! ! D38 D(6,4,16,1) 146.0955 calculate D2E/DX2 analytically ! ! D39 D(6,4,16,3) 172.3861 calculate D2E/DX2 analytically ! ! D40 D(6,4,16,12) 123.4961 calculate D2E/DX2 analytically ! ! D41 D(6,4,16,15) -113.664 calculate D2E/DX2 analytically ! ! D42 D(10,4,16,1) 177.5861 calculate D2E/DX2 analytically ! ! D43 D(10,4,16,3) -156.1232 calculate D2E/DX2 analytically ! ! D44 D(10,4,16,12) 154.9867 calculate D2E/DX2 analytically ! ! D45 D(10,4,16,15) -82.1733 calculate D2E/DX2 analytically ! ! D46 D(11,4,16,1) 118.6665 calculate D2E/DX2 analytically ! ! D47 D(11,4,16,3) 144.9571 calculate D2E/DX2 analytically ! ! D48 D(11,4,16,12) 96.0671 calculate D2E/DX2 analytically ! ! D49 D(11,4,16,15) -141.093 calculate D2E/DX2 analytically ! ! D50 D(4,5,9,16) 116.2716 calculate D2E/DX2 analytically ! ! D51 D(1,8,9,5) 96.0664 calculate D2E/DX2 analytically ! ! D52 D(1,8,9,6) 154.9872 calculate D2E/DX2 analytically ! ! D53 D(1,8,9,10) 123.4939 calculate D2E/DX2 analytically ! ! D54 D(7,8,9,5) -141.0952 calculate D2E/DX2 analytically ! ! D55 D(7,8,9,6) -82.1744 calculate D2E/DX2 analytically ! ! D56 D(7,8,9,10) -113.6677 calculate D2E/DX2 analytically ! ! D57 D(12,8,9,5) 118.6662 calculate D2E/DX2 analytically ! ! D58 D(12,8,9,6) 177.5869 calculate D2E/DX2 analytically ! ! D59 D(12,8,9,10) 146.0937 calculate D2E/DX2 analytically ! ! D60 D(13,8,9,5) 144.9597 calculate D2E/DX2 analytically ! ! D61 D(13,8,9,6) -156.1195 calculate D2E/DX2 analytically ! ! D62 D(13,8,9,10) 172.3872 calculate D2E/DX2 analytically ! ! D63 D(9,8,11,4) 51.7367 calculate D2E/DX2 analytically ! ! D64 D(4,8,12,2) -154.9831 calculate D2E/DX2 analytically ! ! D65 D(4,8,12,3) -96.0662 calculate D2E/DX2 analytically ! ! D66 D(4,8,12,14) -123.5118 calculate D2E/DX2 analytically ! ! D67 D(7,8,12,2) 82.1762 calculate D2E/DX2 analytically ! ! D68 D(7,8,12,3) 141.0932 calculate D2E/DX2 analytically ! ! D69 D(7,8,12,14) 113.6476 calculate D2E/DX2 analytically ! ! D70 D(9,8,12,2) -177.5696 calculate D2E/DX2 analytically ! ! D71 D(9,8,12,3) -118.6527 calculate D2E/DX2 analytically ! ! D72 D(9,8,12,14) -146.0983 calculate D2E/DX2 analytically ! ! D73 D(11,8,12,2) 156.1391 calculate D2E/DX2 analytically ! ! D74 D(11,8,12,3) -144.944 calculate D2E/DX2 analytically ! ! D75 D(11,8,12,14) -172.3896 calculate D2E/DX2 analytically ! ! D76 D(12,8,13,1) -51.7211 calculate D2E/DX2 analytically ! ! D77 D(7,8,16,3) 138.6276 calculate D2E/DX2 analytically ! ! D78 D(7,8,16,5) -138.6386 calculate D2E/DX2 analytically ! ! D79 D(7,8,16,15) 179.9885 calculate D2E/DX2 analytically ! ! D80 D(11,8,16,3) -179.9969 calculate D2E/DX2 analytically ! ! D81 D(11,8,16,5) -97.2631 calculate D2E/DX2 analytically ! ! D82 D(11,8,16,15) -138.6361 calculate D2E/DX2 analytically ! ! D83 D(13,8,16,3) 97.2719 calculate D2E/DX2 analytically ! ! D84 D(13,8,16,5) -179.9943 calculate D2E/DX2 analytically ! ! D85 D(13,8,16,15) 138.6328 calculate D2E/DX2 analytically ! ! D86 D(6,9,16,1) -23.5745 calculate D2E/DX2 analytically ! ! D87 D(6,9,16,3) -3.1959 calculate D2E/DX2 analytically ! ! D88 D(6,9,16,12) -67.2985 calculate D2E/DX2 analytically ! ! D89 D(6,9,16,15) 92.3898 calculate D2E/DX2 analytically ! ! D90 D(10,9,16,1) -134.0463 calculate D2E/DX2 analytically ! ! D91 D(10,9,16,3) -113.6678 calculate D2E/DX2 analytically ! ! D92 D(10,9,16,12) -177.7703 calculate D2E/DX2 analytically ! ! D93 D(10,9,16,15) -18.082 calculate D2E/DX2 analytically ! ! D94 D(11,9,16,1) 79.5401 calculate D2E/DX2 analytically ! ! D95 D(11,9,16,3) 99.9187 calculate D2E/DX2 analytically ! ! D96 D(11,9,16,12) 35.8161 calculate D2E/DX2 analytically ! ! D97 D(11,9,16,15) -164.4956 calculate D2E/DX2 analytically ! ! D98 D(2,12,16,4) 23.5957 calculate D2E/DX2 analytically ! ! D99 D(2,12,16,5) 3.2179 calculate D2E/DX2 analytically ! ! D100 D(2,12,16,9) 67.3157 calculate D2E/DX2 analytically ! ! D101 D(2,12,16,15) -92.373 calculate D2E/DX2 analytically ! ! D102 D(13,12,16,4) -79.5328 calculate D2E/DX2 analytically ! ! D103 D(13,12,16,5) -99.9105 calculate D2E/DX2 analytically ! ! D104 D(13,12,16,9) -35.8127 calculate D2E/DX2 analytically ! ! D105 D(13,12,16,15) 164.4986 calculate D2E/DX2 analytically ! ! D106 D(14,12,16,4) 134.0605 calculate D2E/DX2 analytically ! ! D107 D(14,12,16,5) 113.6827 calculate D2E/DX2 analytically ! ! D108 D(14,12,16,9) 177.7805 calculate D2E/DX2 analytically ! ! D109 D(14,12,16,15) 18.0918 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 1.359334 -0.206150 -0.060081 2 1 0 2.278067 0.340090 0.063623 3 1 0 1.439301 -1.249805 0.181416 4 6 0 -1.052805 -0.217281 -0.028438 5 1 0 -1.116611 -1.261569 0.215293 6 1 0 -1.973018 0.320447 0.119283 7 1 0 0.148048 1.520443 0.166602 8 6 0 0.152988 0.444600 0.166626 9 6 0 -1.078064 -0.450976 -2.035134 10 1 0 -1.996739 -0.997321 -2.158797 11 1 0 -1.158087 0.592650 -2.276823 12 6 0 1.334050 -0.439508 -2.066765 13 1 0 1.397720 0.604823 -2.310311 14 1 0 2.254312 -0.977092 -2.214712 15 1 0 0.133431 -2.177420 -2.261920 16 6 0 0.128310 -1.101581 -2.261875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 H 1.074212 1.801435 0.000000 4 C 2.412372 3.378438 2.705686 0.000000 5 H 2.705559 3.756614 2.556164 1.074250 0.000000 6 H 3.378468 4.251494 3.756790 1.075995 1.801506 7 H 2.121255 2.437379 3.056440 2.121267 3.056358 8 C 1.389296 2.130139 2.127399 1.389271 2.127267 9 C 3.146695 4.036605 3.447949 2.020415 2.392273 10 H 4.036557 5.000178 4.164939 2.457214 2.545733 11 H 3.448106 4.165168 4.022934 2.392134 3.106524 12 C 2.020365 2.457130 2.392065 3.146622 3.448088 13 H 2.392213 2.545713 3.106457 3.447879 4.022929 14 H 2.457188 2.631794 2.545594 4.036598 4.165210 15 H 3.199507 4.042952 2.921585 3.199647 2.921982 16 C 2.676774 3.479628 2.776750 2.676800 2.777011 6 7 8 9 10 6 H 0.000000 7 H 2.437448 0.000000 8 C 2.130154 1.075854 0.000000 9 C 2.457142 3.199607 2.676806 0.000000 10 H 2.631867 4.043109 3.479663 1.075987 0.000000 11 H 2.545492 2.921835 2.776919 1.074231 1.801464 12 C 4.036463 3.199365 2.676674 2.412349 3.378428 13 H 4.164813 2.921496 2.776733 2.705539 3.756617 14 H 5.000146 4.042856 3.479589 3.378428 4.251467 15 H 4.043092 4.424040 3.573962 2.121265 2.437395 16 C 3.479606 3.573920 2.879045 1.389258 2.130101 11 12 13 14 15 11 H 0.000000 12 C 2.705590 0.000000 13 H 2.556055 1.074242 0.000000 14 H 3.756649 1.075996 1.801483 0.000000 15 H 3.056392 2.121299 3.056410 2.437448 0.000000 16 C 2.127312 1.389323 2.127337 2.130166 1.075851 16 16 C 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 0.977417 1.205859 -0.256855 2 1 0 1.301566 2.125325 0.198402 3 1 0 0.823003 1.277818 -1.317473 4 6 0 0.976639 -1.206513 -0.256703 5 1 0 0.822514 -1.278346 -1.317410 6 1 0 1.300087 -2.126169 0.198685 7 1 0 1.804304 -0.000486 1.279605 8 6 0 1.412483 -0.000448 0.277638 9 6 0 -0.977459 -1.205864 0.256696 10 1 0 -1.301609 -2.125273 -0.198674 11 1 0 -0.823236 -1.277876 1.317357 12 6 0 -0.976548 1.206484 0.256853 13 1 0 -0.822237 1.278179 1.317534 14 1 0 -1.300155 2.126193 -0.198318 15 1 0 -1.804386 0.000693 -1.279590 16 6 0 -1.412505 0.000472 -0.277650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906731 4.0337930 2.4716732 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 231.7598538371 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\mc1210\Desktop\module 3\part_2\chair_1\d2h_opti_fre_2.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) = -231.619322463 A.U. after 1 cycles Convg = 0.1313D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.11D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.14D-10 5.49D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-11 9.92D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.57D-12 3.65D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.77D-14 7.93D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.85D-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. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14412 0.20679 0.28002 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34111 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53026 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57355 0.88000 0.88842 0.89371 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12132 1.14697 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45971 1.48854 1.61266 1.62734 1.67687 Alpha virt. eigenvalues -- 1.77721 1.95845 2.00059 2.28241 2.30810 Alpha virt. eigenvalues -- 2.75411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373137 0.387641 0.397079 -0.112846 0.000553 0.003386 2 H 0.387641 0.471763 -0.024078 0.003386 -0.000042 -0.000062 3 H 0.397079 -0.024078 0.474369 0.000556 0.001854 -0.000042 4 C -0.112846 0.003386 0.000556 5.373167 0.397086 0.387642 5 H 0.000553 -0.000042 0.001854 0.397086 0.474393 -0.024075 6 H 0.003386 -0.000062 -0.000042 0.387642 -0.024075 0.471762 7 H -0.042381 -0.002378 0.002273 -0.042376 0.002274 -0.002378 8 C 0.438442 -0.044486 -0.049706 0.438454 -0.049734 -0.044484 9 C -0.018443 0.000187 0.000461 0.093285 -0.021001 -0.010548 10 H 0.000187 0.000000 -0.000011 -0.010543 -0.000563 -0.000292 11 H 0.000461 -0.000011 -0.000005 -0.021011 0.000959 -0.000563 12 C 0.093344 -0.010549 -0.021015 -0.018449 0.000460 0.000187 13 H -0.021009 -0.000563 0.000960 0.000461 -0.000005 -0.000011 14 H -0.010549 -0.000292 -0.000563 0.000187 -0.000011 0.000000 15 H 0.000216 -0.000016 0.000398 0.000217 0.000397 -0.000016 16 C -0.055810 0.001084 -0.006389 -0.055808 -0.006387 0.001083 7 8 9 10 11 12 1 C -0.042381 0.438442 -0.018443 0.000187 0.000461 0.093344 2 H -0.002378 -0.044486 0.000187 0.000000 -0.000011 -0.010549 3 H 0.002273 -0.049706 0.000461 -0.000011 -0.000005 -0.021015 4 C -0.042376 0.438454 0.093285 -0.010543 -0.021011 -0.018449 5 H 0.002274 -0.049734 -0.021001 -0.000563 0.000959 0.000460 6 H -0.002378 -0.044484 -0.010548 -0.000292 -0.000563 0.000187 7 H 0.468732 0.407692 0.000218 -0.000016 0.000398 0.000216 8 C 0.407692 5.303754 -0.055805 0.001083 -0.006389 -0.055828 9 C 0.000218 -0.055805 5.373146 0.387644 0.397087 -0.112855 10 H -0.000016 0.001083 0.387644 0.471768 -0.024078 0.003386 11 H 0.000398 -0.006389 0.397087 -0.024078 0.474385 0.000553 12 C 0.000216 -0.055828 -0.112855 0.003386 0.000553 5.373187 13 H 0.000398 -0.006390 0.000555 -0.000042 0.001854 0.397080 14 H -0.000016 0.001084 0.003386 -0.000062 -0.000042 0.387638 15 H 0.000004 0.000010 -0.042377 -0.002379 0.002274 -0.042375 16 C 0.000010 -0.052661 0.438461 -0.044490 -0.049722 0.438430 13 14 15 16 1 C -0.021009 -0.010549 0.000216 -0.055810 2 H -0.000563 -0.000292 -0.000016 0.001084 3 H 0.000960 -0.000563 0.000398 -0.006389 4 C 0.000461 0.000187 0.000217 -0.055808 5 H -0.000005 -0.000011 0.000397 -0.006387 6 H -0.000011 0.000000 -0.000016 0.001083 7 H 0.000398 -0.000016 0.000004 0.000010 8 C -0.006390 0.001084 0.000010 -0.052661 9 C 0.000555 0.003386 -0.042377 0.438461 10 H -0.000042 -0.000062 -0.002379 -0.044490 11 H 0.001854 -0.000042 0.002274 -0.049722 12 C 0.397080 0.387638 -0.042375 0.438430 13 H 0.474396 -0.024076 0.002274 -0.049723 14 H -0.024076 0.471769 -0.002378 -0.044483 15 H 0.002274 -0.002378 0.468727 0.407692 16 C -0.049723 -0.044483 0.407692 5.303753 Mulliken atomic charges: 1 1 C -0.433407 2 H 0.218418 3 H 0.223858 4 C -0.433407 5 H 0.223842 6 H 0.218412 7 H 0.207331 8 C -0.225036 9 C -0.433399 10 H 0.218409 11 H 0.223851 12 C -0.433412 13 H 0.223842 14 H 0.218408 15 H 0.207331 16 C -0.225041 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008870 4 C 0.008847 8 C -0.017705 9 C 0.008861 12 C 0.008838 16 C -0.017710 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084207 2 H 0.018024 3 H -0.009708 4 C 0.084197 5 H -0.009724 6 H 0.018029 7 H 0.027453 8 C -0.212474 9 C 0.084225 10 H 0.018023 11 H -0.009716 12 C 0.084211 13 H -0.009733 14 H 0.018014 15 H 0.027457 16 C -0.212485 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092523 2 H 0.000000 3 H 0.000000 4 C 0.092503 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.185021 9 C 0.092532 10 H 0.000000 11 H 0.000000 12 C 0.092492 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C -0.185028 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3747 YY= -35.6423 ZZ= -36.8766 XY= 0.0030 XZ= 2.0260 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4101 YY= 3.3222 ZZ= 2.0879 XY= 0.0030 XZ= 2.0260 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 0.0003 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.0007 XXZ= -0.0004 XZZ= 0.0000 YZZ= -0.0003 YYZ= 0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6359 YYYY= -308.2265 ZZZZ= -86.4960 XXXY= 0.0215 XXXZ= 13.2396 YYYX= 0.0064 YYYZ= -0.0060 ZZZX= 2.6557 ZZZY= -0.0017 XXYY= -111.4785 XXZZ= -73.4628 YYZZ= -68.8252 XXYZ= -0.0011 YYXZ= 4.0257 ZZXY= 0.0005 N-N= 2.317598538371D+02 E-N=-1.001860466894D+03 KE= 2.312266663324D+02 Exact polarizability: 64.164 0.003 70.939 5.805 -0.002 49.762 Approx polarizability: 63.872 0.003 69.189 7.401 -0.003 45.875 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9850 -0.9874 -0.0007 -0.0006 0.0006 1.5634 Low frequencies --- 2.9830 209.5556 396.0027 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9850 209.5556 396.0027 Red. masses -- 9.8845 2.2189 6.7648 Frc consts -- 3.8967 0.0574 0.6250 IR Inten -- 5.8664 1.5749 0.0000 Raman Activ -- 0.0000 0.0000 16.9012 Depolar (P) -- 0.3174 0.4585 0.3841 Depolar (U) -- 0.4818 0.6287 0.5551 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 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 3 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 4 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 5 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 6 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 7 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 8 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 11 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 12 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 13 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 14 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 15 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 16 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 4 5 6 A A A Frequencies -- 419.2128 422.0343 497.0617 Red. masses -- 4.3762 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0003 6.3551 0.0000 Raman Activ -- 17.2157 0.0007 3.8790 Depolar (P) -- 0.7500 0.7492 0.5423 Depolar (U) -- 0.8571 0.8566 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 3 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 4 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 5 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 6 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 7 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 8 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 11 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 12 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 13 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 14 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 15 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 16 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 7 8 9 A A A Frequencies -- 528.1086 574.8513 876.1681 Red. masses -- 1.5774 2.6375 1.6029 Frc consts -- 0.2592 0.5135 0.7250 IR Inten -- 1.2919 0.0000 171.7136 Raman Activ -- 0.0000 36.2174 0.0075 Depolar (P) -- 0.6933 0.7495 0.7213 Depolar (U) -- 0.8189 0.8568 0.8381 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 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.35 -0.03 -0.11 3 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 4 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 5 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 6 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.35 0.03 -0.11 7 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.32 0.00 -0.17 8 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.01 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.37 -0.03 -0.12 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.15 -0.03 0.03 12 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.15 0.03 0.03 14 1 0.00 0.03 0.24 0.06 0.01 0.02 0.37 0.03 -0.12 15 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.34 0.00 -0.18 16 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 10 11 12 A A A Frequencies -- 876.6301 905.2335 909.6446 Red. masses -- 1.3914 1.1816 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.1316 30.2243 0.0000 Raman Activ -- 9.7457 0.0000 0.7409 Depolar (P) -- 0.7222 0.6602 0.7500 Depolar (U) -- 0.8387 0.7953 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 -0.32 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 3 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 4 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 5 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 6 1 -0.32 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 7 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 8 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 9 6 0.01 0.03 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 1 0.30 0.02 -0.15 -0.42 0.02 0.17 -0.21 -0.11 0.25 11 1 -0.13 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 12 6 0.01 -0.03 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 13 1 -0.13 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 14 1 0.30 -0.02 -0.15 0.42 0.02 -0.17 0.21 -0.11 -0.26 15 1 0.41 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 16 6 -0.10 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 1019.1581 1087.1255 1097.1110 Red. masses -- 1.2973 1.9471 1.2733 Frc consts -- 0.7939 1.3558 0.9030 IR Inten -- 3.4764 0.0000 38.3915 Raman Activ -- 0.0000 36.4465 0.0000 Depolar (P) -- 0.4233 0.1282 0.0936 Depolar (U) -- 0.5948 0.2272 0.1711 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 0.01 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 3 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 4 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 5 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 6 1 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 7 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 8 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 9 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 10 1 0.01 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 11 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 12 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 13 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 14 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 15 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 16 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 16 17 18 A A A Frequencies -- 1107.4263 1135.3316 1137.3199 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7604 1.2933 0.7820 IR Inten -- 0.0000 4.3009 2.7771 Raman Activ -- 3.5596 0.0000 0.0000 Depolar (P) -- 0.7500 0.6252 0.2549 Depolar (U) -- 0.8571 0.7694 0.4062 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 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 3 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 4 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 5 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 6 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 7 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 8 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 9 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 11 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 12 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 13 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 14 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 15 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 16 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1164.9306 1221.9757 1247.3721 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9887 12.6161 7.7123 Depolar (P) -- 0.6648 0.0864 0.7500 Depolar (U) -- 0.7986 0.1591 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 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 3 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 4 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 5 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 6 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 7 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 8 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 10 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 11 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 12 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 13 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 14 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 15 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 16 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 1267.1579 1367.8072 1391.5071 Red. masses -- 1.3422 1.4595 1.8719 Frc consts -- 1.2698 1.6088 2.1355 IR Inten -- 6.2028 2.9420 0.0000 Raman Activ -- 0.0000 0.0001 23.8899 Depolar (P) -- 0.1749 0.2536 0.2108 Depolar (U) -- 0.2978 0.4046 0.3482 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 -0.23 -0.03 0.13 -0.14 0.09 -0.02 0.12 -0.10 0.06 3 1 -0.40 0.08 0.06 -0.19 0.19 -0.02 -0.19 0.39 -0.03 4 6 0.07 0.04 -0.02 -0.01 0.05 0.06 -0.03 -0.01 -0.08 5 1 -0.40 -0.08 0.06 0.19 0.19 0.02 -0.19 -0.39 -0.03 6 1 -0.23 0.03 0.13 0.14 0.09 0.02 0.12 0.10 0.06 7 1 -0.02 0.00 0.00 0.00 -0.52 0.00 0.02 0.00 0.17 8 6 -0.03 0.00 0.01 0.00 -0.10 0.00 0.07 0.00 0.14 9 6 0.07 -0.04 -0.02 0.01 0.05 -0.06 0.03 -0.01 0.08 10 1 -0.23 -0.03 0.13 -0.14 0.09 -0.02 -0.12 0.10 -0.06 11 1 -0.40 0.08 0.06 -0.19 0.19 -0.02 0.19 -0.39 0.03 12 6 0.07 0.04 -0.02 -0.01 0.05 0.06 0.03 0.01 0.08 13 1 -0.40 -0.08 0.06 0.20 0.19 0.02 0.19 0.39 0.03 14 1 -0.23 0.03 0.13 0.14 0.09 0.02 -0.12 -0.10 -0.06 15 1 -0.02 0.00 0.00 0.00 -0.52 0.00 -0.02 0.00 -0.17 16 6 -0.03 0.00 0.01 0.00 -0.10 0.00 -0.07 0.00 -0.14 25 26 27 A A A Frequencies -- 1411.8427 1414.3763 1575.2106 Red. masses -- 1.3657 1.9617 1.4007 Frc consts -- 1.6039 2.3121 2.0478 IR Inten -- 0.0003 1.1709 4.9080 Raman Activ -- 26.1073 0.0058 0.0000 Depolar (P) -- 0.7500 0.7499 0.2917 Depolar (U) -- 0.8571 0.8571 0.4517 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 0.04 -0.02 0.08 0.02 0.01 0.02 2 1 -0.05 -0.03 0.06 -0.21 0.09 -0.01 -0.12 0.19 -0.21 3 1 0.08 -0.20 0.04 0.12 -0.38 0.05 0.00 0.14 0.03 4 6 -0.03 -0.05 -0.05 0.04 0.03 0.08 -0.02 0.01 -0.02 5 1 -0.07 -0.19 -0.04 0.12 0.38 0.05 0.00 0.14 -0.03 6 1 0.04 -0.03 -0.06 -0.21 -0.09 -0.01 0.12 0.19 0.21 7 1 0.00 0.62 0.00 -0.03 -0.01 -0.17 0.00 0.50 0.00 8 6 0.00 0.07 0.00 -0.07 0.00 -0.15 0.00 -0.12 0.00 9 6 -0.03 0.05 -0.05 0.04 -0.03 0.08 0.02 0.01 0.02 10 1 0.04 0.03 -0.06 -0.21 0.09 -0.01 -0.12 0.19 -0.21 11 1 -0.07 0.19 -0.04 0.12 -0.38 0.05 0.00 0.14 0.03 12 6 0.03 0.05 0.05 0.04 0.02 0.08 -0.02 0.01 -0.02 13 1 0.08 0.20 0.04 0.12 0.38 0.05 0.00 0.14 -0.03 14 1 -0.05 0.03 0.06 -0.21 -0.09 -0.01 0.12 0.19 0.21 15 1 0.00 -0.62 0.00 -0.03 0.01 -0.17 0.00 0.50 0.00 16 6 0.00 -0.07 0.00 -0.07 0.00 -0.15 0.00 -0.12 0.00 28 29 30 A A A Frequencies -- 1605.9547 1677.6861 1679.4403 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8906 2.3747 2.0325 IR Inten -- 0.0000 0.1988 11.5282 Raman Activ -- 18.3081 0.0007 0.0000 Depolar (P) -- 0.7500 0.7497 0.7388 Depolar (U) -- 0.8571 0.8569 0.8498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 2 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 3 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 4 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 5 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 6 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 7 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 8 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 9 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 10 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 11 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 12 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 13 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 14 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 15 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 16 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 31 32 33 A A A Frequencies -- 1680.6871 1731.9350 3299.2133 Red. masses -- 1.2185 2.5160 1.0605 Frc consts -- 2.0279 4.4465 6.8008 IR Inten -- 0.0000 0.0000 18.9503 Raman Activ -- 18.7568 3.3245 0.0990 Depolar (P) -- 0.7470 0.7500 0.7484 Depolar (U) -- 0.8552 0.8571 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 2 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 -0.10 -0.30 -0.16 3 1 0.07 0.32 0.05 0.04 0.32 0.06 0.04 -0.01 0.24 4 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.01 -0.03 -0.01 5 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 0.05 0.01 0.27 6 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.11 0.34 -0.17 7 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 0.26 8 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 9 6 -0.01 0.06 -0.03 -0.02 0.12 -0.03 0.00 0.03 -0.01 10 1 0.06 -0.15 0.33 0.03 -0.02 0.22 -0.11 -0.33 -0.17 11 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.27 12 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 13 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.04 0.01 0.24 14 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 -0.10 0.31 -0.16 15 1 0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 0.26 16 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 34 35 36 A A A Frequencies -- 3299.7160 3304.0069 3306.0834 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8398 6.8075 IR Inten -- 0.0383 0.0044 42.1669 Raman Activ -- 48.6681 148.6511 0.0139 Depolar (P) -- 0.7493 0.2702 0.4470 Depolar (U) -- 0.8567 0.4255 0.6178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 2 1 -0.11 -0.33 -0.17 0.10 0.30 0.15 0.11 0.32 0.17 3 1 0.05 -0.01 0.33 -0.04 0.01 -0.23 -0.06 0.02 -0.34 4 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 5 1 -0.05 -0.01 -0.31 -0.04 -0.01 -0.23 0.05 0.02 0.33 6 1 0.10 -0.31 0.16 0.10 -0.29 0.15 -0.11 0.30 -0.16 7 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 -0.01 8 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 0.10 0.30 0.16 -0.10 -0.30 -0.16 0.11 0.31 0.16 11 1 -0.05 0.01 -0.31 0.04 -0.01 0.24 -0.05 0.02 -0.33 12 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 13 1 0.06 0.01 0.34 0.04 0.01 0.22 0.06 0.02 0.33 14 1 -0.12 0.34 -0.18 -0.10 0.29 -0.15 -0.11 0.31 -0.16 15 1 0.01 0.00 0.02 0.14 0.00 0.36 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3316.8820 3319.4728 3372.5351 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0347 7.4695 IR Inten -- 26.5926 0.0003 6.2324 Raman Activ -- 0.0021 320.4792 0.0062 Depolar (P) -- 0.1055 0.1410 0.5677 Depolar (U) -- 0.1908 0.2471 0.7242 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 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 3 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 0.06 -0.03 0.35 4 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 5 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 6 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 7 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 8 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 9 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 10 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 11 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 12 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 13 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 14 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 15 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 16 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3378.1446 3378.5458 3383.0438 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4937 7.4893 7.4996 IR Inten -- 0.0002 0.0034 43.2811 Raman Activ -- 123.4328 94.5118 0.0071 Depolar (P) -- 0.6471 0.7439 0.7427 Depolar (U) -- 0.7858 0.8531 0.8524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 -0.02 -0.02 -0.05 -0.01 -0.02 -0.04 2 1 0.07 0.22 0.11 0.11 0.33 0.16 0.09 0.27 0.13 3 1 0.05 -0.02 0.26 0.07 -0.03 0.44 0.06 -0.03 0.37 4 6 -0.01 0.03 -0.05 0.01 -0.02 0.03 -0.01 0.02 -0.04 5 1 0.07 0.03 0.41 -0.04 -0.02 -0.30 0.06 0.03 0.36 6 1 0.11 -0.33 0.16 -0.07 0.22 -0.10 0.09 -0.27 0.13 7 1 0.06 0.00 0.15 0.01 0.00 0.03 0.06 0.00 0.16 8 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 9 6 0.01 0.02 0.03 0.02 0.03 0.05 -0.01 -0.02 -0.04 10 1 -0.07 -0.22 -0.11 -0.11 -0.33 -0.16 0.09 0.27 0.13 11 1 -0.04 0.02 -0.26 -0.07 0.03 -0.44 0.06 -0.03 0.36 12 6 0.01 -0.03 0.05 -0.01 0.02 -0.03 -0.01 0.02 -0.04 13 1 -0.07 -0.03 -0.42 0.04 0.02 0.29 0.06 0.03 0.36 14 1 -0.11 0.34 -0.16 0.07 -0.21 0.10 0.09 -0.27 0.13 15 1 -0.06 0.00 -0.15 -0.01 0.00 -0.03 0.06 0.00 0.16 16 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13215 447.40551 730.16982 X 0.99990 0.00020 0.01382 Y -0.00020 1.00000 -0.00001 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59067 4.03379 2.47167 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.1 (Joules/Mol) 95.77202 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.76 603.15 607.21 715.16 (Kelvin) 759.83 827.08 1260.61 1261.27 1302.43 1308.77 1466.34 1564.13 1578.50 1593.34 1633.49 1636.35 1676.07 1758.15 1794.69 1823.16 1967.97 2002.07 2031.32 2034.97 2266.37 2310.61 2413.81 2416.34 2418.13 2491.87 4746.83 4747.55 4753.72 4756.71 4772.25 4775.97 4852.32 4860.39 4860.97 4867.44 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813670D-57 -57.089552 -131.453551 Total V=0 0.129343D+14 13.111743 30.190903 Vib (Bot) 0.217006D-69 -69.663527 -160.406200 Vib (Bot) 1 0.947966D+00 -0.023207 -0.053436 Vib (Bot) 2 0.451402D+00 -0.345437 -0.795397 Vib (Bot) 3 0.419107D+00 -0.377675 -0.869629 Vib (Bot) 4 0.415407D+00 -0.381526 -0.878496 Vib (Bot) 5 0.331511D+00 -0.479503 -1.104095 Vib (Bot) 6 0.303367D+00 -0.518032 -1.192813 Vib (Bot) 7 0.266447D+00 -0.574390 -1.322581 Vib (V=0) 0.344959D+01 0.537767 1.238254 Vib (V=0) 1 0.157175D+01 0.196382 0.452187 Vib (V=0) 2 0.117362D+01 0.069527 0.160093 Vib (V=0) 3 0.115242D+01 0.061610 0.141863 Vib (V=0) 4 0.115005D+01 0.060716 0.139804 Vib (V=0) 5 0.109992D+01 0.041360 0.095234 Vib (V=0) 6 0.108483D+01 0.035363 0.081427 Vib (V=0) 7 0.106656D+01 0.027987 0.064441 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128286D+06 5.108178 11.762015 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007285 0.000025584 -0.000027430 2 1 0.000006591 0.000001175 -0.000003637 3 1 -0.000012722 -0.000014705 0.000023734 4 6 0.000010413 -0.000008555 0.000023599 5 1 -0.000005166 0.000006053 -0.000007778 6 1 0.000000002 -0.000003476 -0.000002433 7 1 0.000000108 -0.000003517 0.000002985 8 6 0.000002871 -0.000016529 -0.000005231 9 6 -0.000002831 -0.000009624 -0.000011573 10 1 -0.000009035 0.000001942 0.000008406 11 1 0.000004441 0.000004948 -0.000005964 12 6 -0.000024317 -0.000018590 -0.000013136 13 1 -0.000000756 -0.000002377 -0.000003613 14 1 0.000002970 0.000004036 0.000009398 15 1 -0.000000999 0.000002508 -0.000001918 16 6 0.000035715 0.000031129 0.000014593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035715 RMS 0.000012789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016563 RMS 0.000002741 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02906 0.00163 0.00600 0.00601 0.00631 Eigenvalues --- 0.00774 0.00813 0.00881 0.01221 0.01372 Eigenvalues --- 0.01512 0.01620 0.01639 0.01644 0.01731 Eigenvalues --- 0.01981 0.02028 0.02181 0.02329 0.02520 Eigenvalues --- 0.02942 0.03316 0.03756 0.04683 0.06390 Eigenvalues --- 0.06653 0.06653 0.08433 0.20348 0.23354 Eigenvalues --- 0.24012 0.25622 0.26217 0.26928 0.27649 Eigenvalues --- 0.28060 0.29712 0.31584 0.32476 0.32811 Eigenvalues --- 0.38941 0.39028 Eigenvectors required to have negative eigenvalues: R4 R14 R15 R6 R8 1 0.30834 -0.30833 -0.20194 0.20191 0.20115 R20 R5 R16 R18 R9 1 -0.20114 0.12484 -0.12483 -0.12239 0.12238 Angle between quadratic step and forces= 64.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007303 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R2 2.02997 0.00001 0.00000 0.00005 0.00005 2.03002 R3 2.62539 -0.00001 0.00000 -0.00005 -0.00005 2.62534 R4 3.81794 0.00000 0.00000 0.00013 0.00013 3.81806 R5 4.52063 0.00000 0.00000 0.00007 0.00007 4.52070 R6 4.64341 0.00000 0.00000 -0.00010 -0.00010 4.64331 R7 5.05837 -0.00001 0.00000 -0.00003 -0.00003 5.05834 R8 4.64330 0.00000 0.00000 0.00001 0.00001 4.64331 R9 4.52035 0.00001 0.00000 0.00035 0.00035 4.52070 R10 5.24730 0.00000 0.00000 0.00023 0.00023 5.24753 R11 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R12 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R14 3.81803 0.00000 0.00000 0.00003 0.00003 3.81806 R15 4.64346 0.00000 0.00000 -0.00015 -0.00015 4.64331 R16 4.52048 0.00001 0.00000 0.00022 0.00022 4.52070 R17 5.05842 0.00000 0.00000 -0.00008 -0.00008 5.05834 R18 4.52074 0.00000 0.00000 -0.00004 -0.00004 4.52070 R19 5.24779 0.00000 0.00000 -0.00026 -0.00026 5.24753 R20 4.64333 0.00000 0.00000 -0.00002 -0.00002 4.64331 R21 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R22 5.05843 0.00000 0.00000 -0.00009 -0.00009 5.05834 R23 5.24762 0.00000 0.00000 -0.00009 -0.00009 5.24753 R24 5.05818 0.00000 0.00000 0.00016 0.00016 5.05834 R25 5.24726 0.00000 0.00000 0.00027 0.00027 5.24753 R26 5.44061 -0.00001 0.00000 -0.00006 -0.00006 5.44054 R27 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R28 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R29 2.62532 0.00000 0.00000 0.00002 0.00002 2.62534 R30 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R31 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R32 2.62544 -0.00002 0.00000 -0.00010 -0.00010 2.62534 R33 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 A1 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 A2 2.07700 0.00000 0.00000 0.00008 0.00008 2.07707 A3 1.49306 0.00000 0.00000 -0.00009 -0.00009 1.49297 A4 1.51987 0.00000 0.00000 -0.00006 -0.00006 1.51981 A5 2.28772 0.00000 0.00000 -0.00009 -0.00009 2.28763 A6 2.07491 -0.00001 0.00000 -0.00017 -0.00017 2.07474 A7 2.14080 0.00000 0.00000 0.00011 0.00011 2.14092 A8 1.43558 0.00000 0.00000 0.00011 0.00011 1.43568 A9 2.22221 0.00000 0.00000 0.00006 0.00006 2.22228 A10 0.76077 0.00000 0.00000 0.00000 0.00000 0.76077 A11 0.85932 0.00000 0.00000 -0.00002 -0.00002 0.85930 A12 0.85168 0.00000 0.00000 0.00001 0.00001 0.85169 A13 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A14 2.07468 0.00000 0.00000 0.00006 0.00006 2.07474 A15 1.43568 0.00000 0.00000 0.00001 0.00001 1.43568 A16 2.14097 0.00000 0.00000 -0.00005 -0.00005 2.14092 A17 2.07705 0.00000 0.00000 0.00002 0.00002 2.07707 A18 1.51991 0.00000 0.00000 -0.00011 -0.00011 1.51981 A19 1.49291 0.00000 0.00000 0.00006 0.00006 1.49297 A20 2.28763 0.00000 0.00000 0.00000 0.00000 2.28763 A21 2.22230 0.00000 0.00000 -0.00003 -0.00003 2.22228 A22 0.76077 0.00000 0.00000 0.00000 0.00000 0.76077 A23 0.85164 0.00000 0.00000 0.00005 0.00005 0.85169 A24 0.85931 0.00000 0.00000 -0.00001 -0.00001 0.85930 A25 2.10316 0.00000 0.00000 -0.00002 -0.00002 2.10314 A26 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A27 1.67941 0.00000 0.00000 0.00002 0.00002 1.67943 A28 1.86643 0.00000 0.00000 -0.00003 -0.00003 1.86640 A29 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A30 1.67946 0.00000 0.00000 -0.00003 -0.00003 1.67943 A31 1.86639 0.00000 0.00000 0.00001 0.00001 1.86640 A32 1.90968 0.00000 0.00000 -0.00006 -0.00006 1.90962 A33 1.51527 0.00000 0.00000 -0.00007 -0.00007 1.51520 A34 1.90954 0.00000 0.00000 0.00008 0.00008 1.90962 A35 1.51511 0.00000 0.00000 0.00010 0.00010 1.51520 A36 2.13765 0.00000 0.00000 0.00001 0.00001 2.13767 A37 0.93490 0.00000 0.00000 -0.00001 -0.00001 0.93489 A38 1.03763 0.00000 0.00000 -0.00002 -0.00002 1.03761 A39 1.03764 0.00000 0.00000 -0.00003 -0.00003 1.03761 A40 0.95655 0.00000 0.00000 -0.00004 -0.00004 0.95651 A41 0.77040 0.00000 0.00000 0.00000 0.00000 0.77041 A42 0.77044 0.00000 0.00000 -0.00003 -0.00003 0.77041 A43 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A44 0.85928 0.00000 0.00000 0.00003 0.00003 0.85930 A45 1.49303 0.00000 0.00000 -0.00005 -0.00005 1.49297 A46 2.14080 0.00000 0.00000 0.00012 0.00012 2.14092 A47 0.85167 0.00000 0.00000 0.00002 0.00002 0.85169 A48 1.51998 0.00000 0.00000 -0.00017 -0.00017 1.51981 A49 1.43551 0.00000 0.00000 0.00017 0.00017 1.43568 A50 2.22233 0.00000 0.00000 -0.00005 -0.00005 2.22228 A51 2.28773 0.00000 0.00000 -0.00009 -0.00009 2.28763 A52 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A53 2.07699 0.00000 0.00000 0.00008 0.00008 2.07707 A54 2.07480 0.00000 0.00000 -0.00006 -0.00006 2.07474 A55 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A56 0.85169 0.00000 0.00000 -0.00001 -0.00001 0.85169 A57 1.43574 0.00000 0.00000 -0.00005 -0.00005 1.43568 A58 1.51992 0.00000 0.00000 -0.00011 -0.00011 1.51981 A59 2.22230 0.00000 0.00000 -0.00003 -0.00003 2.22228 A60 0.85939 0.00000 0.00000 -0.00009 -0.00009 0.85930 A61 2.14097 0.00000 0.00000 -0.00006 -0.00006 2.14092 A62 1.49307 0.00000 0.00000 -0.00010 -0.00010 1.49297 A63 2.28780 0.00000 0.00000 -0.00017 -0.00017 2.28763 A64 1.98651 0.00000 0.00000 0.00001 0.00001 1.98651 A65 2.07473 0.00000 0.00000 0.00001 0.00001 2.07474 A66 2.07699 0.00000 0.00000 0.00008 0.00008 2.07707 A67 0.93490 0.00000 0.00000 0.00000 0.00000 0.93489 A68 1.03758 0.00000 0.00000 0.00003 0.00003 1.03761 A69 1.67945 0.00000 0.00000 -0.00002 -0.00002 1.67943 A70 1.90960 0.00000 0.00000 0.00002 0.00002 1.90962 A71 1.03769 0.00000 0.00000 -0.00008 -0.00008 1.03761 A72 0.95657 0.00000 0.00000 -0.00006 -0.00006 0.95651 A73 0.77046 0.00000 0.00000 -0.00005 -0.00005 0.77041 A74 1.86645 0.00000 0.00000 -0.00005 -0.00005 1.86640 A75 1.51518 0.00000 0.00000 0.00002 0.00002 1.51520 A76 1.67934 0.00000 0.00000 0.00009 0.00009 1.67943 A77 1.90974 0.00000 0.00000 -0.00012 -0.00012 1.90962 A78 0.77037 0.00000 0.00000 0.00003 0.00003 0.77041 A79 1.86632 0.00000 0.00000 0.00008 0.00008 1.86640 A80 1.51533 0.00000 0.00000 -0.00013 -0.00013 1.51520 A81 2.13771 0.00000 0.00000 -0.00005 -0.00005 2.13767 A82 2.10310 0.00000 0.00000 0.00004 0.00004 2.10314 A83 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A84 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 D1 3.10274 0.00000 0.00000 -0.00006 -0.00006 3.10268 D2 0.31566 0.00000 0.00000 -0.00010 -0.00010 0.31556 D3 2.33966 0.00000 0.00000 -0.00013 -0.00013 2.33952 D4 1.98401 0.00000 0.00000 -0.00018 -0.00018 1.98384 D5 -0.62488 0.00000 0.00000 -0.00015 -0.00015 -0.62503 D6 2.87122 0.00000 0.00000 -0.00019 -0.00019 2.87103 D7 -1.38796 0.00000 0.00000 -0.00023 -0.00023 -1.38819 D8 -1.74361 -0.00001 0.00000 -0.00027 -0.00027 -1.74388 D9 1.17492 0.00000 0.00000 -0.00010 -0.00010 1.17482 D10 -1.61217 0.00000 0.00000 -0.00014 -0.00014 -1.61230 D11 0.41183 0.00000 0.00000 -0.00018 -0.00018 0.41166 D12 0.05619 0.00000 0.00000 -0.00022 -0.00022 0.05597 D13 -2.54981 0.00000 0.00000 -0.00008 -0.00008 -2.54989 D14 -3.00871 0.00000 0.00000 -0.00008 -0.00008 -3.00879 D15 -2.15560 0.00000 0.00000 0.00004 0.00004 -2.15555 D16 1.98358 0.00000 0.00000 0.00008 0.00008 1.98366 D17 -2.07080 0.00000 0.00000 -0.00017 -0.00017 -2.07097 D18 -2.52969 0.00000 0.00000 -0.00017 -0.00017 -2.52987 D19 -1.67659 0.00000 0.00000 -0.00004 -0.00004 -1.67663 D20 2.46259 0.00000 0.00000 -0.00001 -0.00001 2.46258 D21 -3.09913 0.00000 0.00000 -0.00018 -0.00018 -3.09930 D22 2.72517 0.00000 0.00000 -0.00018 -0.00018 2.72499 D23 -2.70491 0.00000 0.00000 -0.00006 -0.00006 -2.70496 D24 1.43427 0.00000 0.00000 -0.00002 -0.00002 1.43425 D25 -2.02944 0.00000 0.00000 0.00003 0.00003 -2.02941 D26 0.62518 0.00000 0.00000 -0.00015 -0.00015 0.62503 D27 -2.87093 0.00000 0.00000 -0.00011 -0.00011 -2.87103 D28 1.38837 0.00000 0.00000 -0.00018 -0.00018 1.38819 D29 1.74410 0.00000 0.00000 -0.00022 -0.00022 1.74388 D30 -3.10264 0.00000 0.00000 -0.00004 -0.00004 -3.10268 D31 -0.31557 0.00000 0.00000 0.00001 0.00001 -0.31556 D32 -2.33946 0.00000 0.00000 -0.00006 -0.00006 -2.33952 D33 -1.98373 0.00000 0.00000 -0.00011 -0.00011 -1.98384 D34 -1.17462 0.00000 0.00000 -0.00020 -0.00020 -1.17482 D35 1.61246 0.00000 0.00000 -0.00015 -0.00015 1.61230 D36 -0.41143 0.00000 0.00000 -0.00022 -0.00022 -0.41166 D37 -0.05570 0.00000 0.00000 -0.00027 -0.00027 -0.05597 D38 2.54985 0.00000 0.00000 0.00005 0.00005 2.54989 D39 3.00871 0.00000 0.00000 0.00008 0.00008 3.00879 D40 2.15541 0.00000 0.00000 0.00014 0.00014 2.15555 D41 -1.98381 0.00000 0.00000 0.00015 0.00015 -1.98366 D42 3.09946 0.00000 0.00000 -0.00016 -0.00016 3.09930 D43 -2.72486 0.00000 0.00000 -0.00012 -0.00012 -2.72499 D44 2.70503 0.00000 0.00000 -0.00006 -0.00006 2.70496 D45 -1.43419 0.00000 0.00000 -0.00005 -0.00005 -1.43425 D46 2.07112 0.00000 0.00000 -0.00015 -0.00015 2.07097 D47 2.52998 0.00000 0.00000 -0.00011 -0.00011 2.52987 D48 1.67669 0.00000 0.00000 -0.00006 -0.00006 1.67663 D49 -2.46254 0.00000 0.00000 -0.00004 -0.00004 -2.46258 D50 2.02932 0.00000 0.00000 0.00008 0.00008 2.02941 D51 1.67667 0.00000 0.00000 -0.00004 -0.00004 1.67663 D52 2.70504 0.00000 0.00000 -0.00007 -0.00007 2.70496 D53 2.15537 0.00000 0.00000 0.00018 0.00018 2.15555 D54 -2.46258 0.00000 0.00000 -0.00001 -0.00001 -2.46258 D55 -1.43421 0.00000 0.00000 -0.00003 -0.00003 -1.43425 D56 -1.98388 0.00000 0.00000 0.00022 0.00022 -1.98366 D57 2.07112 0.00000 0.00000 -0.00014 -0.00014 2.07097 D58 3.09948 0.00000 0.00000 -0.00017 -0.00017 3.09930 D59 2.54982 0.00000 0.00000 0.00008 0.00008 2.54989 D60 2.53002 0.00000 0.00000 -0.00016 -0.00016 2.52987 D61 -2.72480 0.00000 0.00000 -0.00019 -0.00019 -2.72499 D62 3.00872 0.00000 0.00000 0.00006 0.00006 3.00879 D63 0.90298 0.00000 0.00000 -0.00016 -0.00016 0.90281 D64 -2.70497 0.00000 0.00000 0.00000 0.00000 -2.70496 D65 -1.67667 0.00000 0.00000 0.00004 0.00004 -1.67663 D66 -2.15569 0.00000 0.00000 0.00013 0.00013 -2.15555 D67 1.43425 0.00000 0.00000 0.00000 0.00000 1.43425 D68 2.46254 0.00000 0.00000 0.00004 0.00004 2.46258 D69 1.98352 0.00000 0.00000 0.00013 0.00013 1.98366 D70 -3.09917 0.00000 0.00000 -0.00013 -0.00013 -3.09930 D71 -2.07088 0.00000 0.00000 -0.00009 -0.00009 -2.07097 D72 -2.54990 0.00000 0.00000 0.00000 0.00000 -2.54989 D73 2.72514 0.00000 0.00000 -0.00015 -0.00015 2.72499 D74 -2.52975 0.00000 0.00000 -0.00012 -0.00012 -2.52987 D75 -3.00877 0.00000 0.00000 -0.00002 -0.00002 -3.00879 D76 -0.90270 0.00000 0.00000 -0.00011 -0.00011 -0.90281 D77 2.41951 0.00000 0.00000 0.00014 0.00014 2.41965 D78 -2.41970 0.00000 0.00000 0.00005 0.00005 -2.41965 D79 3.14139 0.00000 0.00000 0.00020 0.00020 3.14159 D80 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D81 -1.69756 0.00000 0.00000 -0.00014 -0.00014 -1.69770 D82 -2.41966 0.00000 0.00000 0.00001 0.00001 -2.41965 D83 1.69772 0.00001 0.00000 -0.00001 -0.00001 1.69770 D84 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D85 2.41960 0.00000 0.00000 0.00005 0.00005 2.41965 D86 -0.41145 0.00000 0.00000 -0.00020 -0.00020 -0.41166 D87 -0.05578 0.00000 0.00000 -0.00019 -0.00019 -0.05597 D88 -1.17458 0.00000 0.00000 -0.00024 -0.00024 -1.17482 D89 1.61251 0.00000 0.00000 -0.00020 -0.00020 1.61230 D90 -2.33955 0.00000 0.00000 0.00003 0.00003 -2.33952 D91 -1.98388 0.00001 0.00000 0.00004 0.00004 -1.98384 D92 -3.10268 0.00000 0.00000 -0.00001 -0.00001 -3.10268 D93 -0.31559 0.00000 0.00000 0.00003 0.00003 -0.31556 D94 1.38824 0.00000 0.00000 -0.00005 -0.00005 1.38819 D95 1.74391 0.00000 0.00000 -0.00003 -0.00003 1.74388 D96 0.62511 0.00000 0.00000 -0.00008 -0.00008 0.62503 D97 -2.87099 0.00000 0.00000 -0.00005 -0.00005 -2.87103 D98 0.41182 0.00000 0.00000 -0.00017 -0.00017 0.41166 D99 0.05616 0.00000 0.00000 -0.00019 -0.00019 0.05597 D100 1.17488 0.00000 0.00000 -0.00006 -0.00006 1.17482 D101 -1.61221 0.00000 0.00000 -0.00009 -0.00009 -1.61230 D102 -1.38811 0.00000 0.00000 -0.00008 -0.00008 -1.38819 D103 -1.74377 0.00000 0.00000 -0.00011 -0.00011 -1.74388 D104 -0.62505 0.00000 0.00000 0.00002 0.00002 -0.62503 D105 2.87104 0.00000 0.00000 -0.00001 -0.00001 2.87103 D106 2.33980 0.00000 0.00000 -0.00027 -0.00027 2.33952 D107 1.98414 0.00000 0.00000 -0.00030 -0.00030 1.98384 D108 3.10286 0.00000 0.00000 -0.00017 -0.00017 3.10268 D109 0.31576 0.00000 0.00000 -0.00020 -0.00020 0.31556 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000385 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-1.460758D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,13) 2.3922 -DE/DX = 0.0 ! ! R6 R(1,14) 2.4572 -DE/DX = 0.0 ! ! R7 R(1,16) 2.6768 -DE/DX = 0.0 ! ! R8 R(2,12) 2.4571 -DE/DX = 0.0 ! ! R9 R(3,12) 2.3921 -DE/DX = 0.0 ! ! R10 R(3,16) 2.7768 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,6) 1.076 -DE/DX = 0.0 ! ! R13 R(4,8) 1.3893 -DE/DX = 0.0 ! ! R14 R(4,9) 2.0204 -DE/DX = 0.0 ! ! R15 R(4,10) 2.4572 -DE/DX = 0.0 ! ! R16 R(4,11) 2.3921 -DE/DX = 0.0 ! ! R17 R(4,16) 2.6768 -DE/DX = 0.0 ! ! R18 R(5,9) 2.3923 -DE/DX = 0.0 ! ! R19 R(5,16) 2.777 -DE/DX = 0.0 ! ! R20 R(6,9) 2.4571 -DE/DX = 0.0 ! ! R21 R(7,8) 1.0759 -DE/DX = 0.0 ! ! R22 R(8,9) 2.6768 -DE/DX = 0.0 ! ! R23 R(8,11) 2.7769 -DE/DX = 0.0 ! ! R24 R(8,12) 2.6767 -DE/DX = 0.0 ! ! R25 R(8,13) 2.7767 -DE/DX = 0.0 ! ! R26 R(8,16) 2.879 -DE/DX = 0.0 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R29 R(9,16) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0742 -DE/DX = 0.0 ! ! R31 R(12,14) 1.076 -DE/DX = 0.0 ! ! R32 R(12,16) 1.3893 -DE/DX = 0.0 ! ! R33 R(15,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8168 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0033 -DE/DX = 0.0 ! ! A3 A(2,1,13) 85.5461 -DE/DX = 0.0 ! ! A4 A(2,1,14) 87.082 -DE/DX = 0.0 ! ! A5 A(2,1,16) 131.0767 -DE/DX = 0.0 ! ! A6 A(3,1,8) 118.8836 -DE/DX = 0.0 ! ! A7 A(3,1,13) 122.659 -DE/DX = 0.0 ! ! A8 A(3,1,14) 82.2525 -DE/DX = 0.0 ! ! A9 A(8,1,14) 127.3235 -DE/DX = 0.0 ! ! A10 A(13,1,14) 43.5888 -DE/DX = 0.0 ! ! A11 A(13,1,16) 49.2355 -DE/DX = 0.0 ! ! A12 A(14,1,16) 48.7975 -DE/DX = 0.0 ! ! A13 A(5,4,6) 113.82 -DE/DX = 0.0 ! ! A14 A(5,4,8) 118.8704 -DE/DX = 0.0 ! ! A15 A(5,4,10) 82.2584 -DE/DX = 0.0 ! ! A16 A(5,4,11) 122.6683 -DE/DX = 0.0 ! ! A17 A(6,4,8) 119.0063 -DE/DX = 0.0 ! ! A18 A(6,4,10) 87.0846 -DE/DX = 0.0 ! ! A19 A(6,4,11) 85.5375 -DE/DX = 0.0 ! ! A20 A(6,4,16) 131.0717 -DE/DX = 0.0 ! ! A21 A(8,4,10) 127.3286 -DE/DX = 0.0 ! ! A22 A(10,4,11) 43.5888 -DE/DX = 0.0 ! ! A23 A(10,4,16) 48.7953 -DE/DX = 0.0 ! ! A24 A(11,4,16) 49.2351 -DE/DX = 0.0 ! ! A25 A(1,8,4) 120.502 -DE/DX = 0.0 ! ! A26 A(1,8,7) 118.189 -DE/DX = 0.0 ! ! A27 A(1,8,9) 96.2231 -DE/DX = 0.0 ! ! A28 A(1,8,11) 106.9387 -DE/DX = 0.0 ! ! A29 A(4,8,7) 118.1922 -DE/DX = 0.0 ! ! A30 A(4,8,12) 96.226 -DE/DX = 0.0 ! ! A31 A(4,8,13) 106.9365 -DE/DX = 0.0 ! ! A32 A(7,8,9) 109.4167 -DE/DX = 0.0 ! ! A33 A(7,8,11) 86.8184 -DE/DX = 0.0 ! ! A34 A(7,8,12) 109.4088 -DE/DX = 0.0 ! ! A35 A(7,8,13) 86.8091 -DE/DX = 0.0 ! ! A36 A(7,8,16) 122.4785 -DE/DX = 0.0 ! ! A37 A(9,8,12) 53.5661 -DE/DX = 0.0 ! ! A38 A(9,8,13) 59.4519 -DE/DX = 0.0 ! ! A39 A(11,8,12) 59.4522 -DE/DX = 0.0 ! ! A40 A(11,8,13) 54.8062 -DE/DX = 0.0 ! ! A41 A(11,8,16) 44.1409 -DE/DX = 0.0 ! ! A42 A(13,8,16) 44.1428 -DE/DX = 0.0 ! ! A43 A(5,9,6) 43.5894 -DE/DX = 0.0 ! ! A44 A(5,9,8) 49.2328 -DE/DX = 0.0 ! ! A45 A(5,9,10) 85.5442 -DE/DX = 0.0 ! ! A46 A(5,9,11) 122.6586 -DE/DX = 0.0 ! ! A47 A(6,9,8) 48.7971 -DE/DX = 0.0 ! ! A48 A(6,9,10) 87.0886 -DE/DX = 0.0 ! ! A49 A(6,9,11) 82.2489 -DE/DX = 0.0 ! ! A50 A(6,9,16) 127.3302 -DE/DX = 0.0 ! ! A51 A(8,9,10) 131.077 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8182 -DE/DX = 0.0 ! ! A53 A(10,9,16) 119.0029 -DE/DX = 0.0 ! ! A54 A(11,9,16) 118.8773 -DE/DX = 0.0 ! ! A55 A(2,12,3) 43.5895 -DE/DX = 0.0 ! ! A56 A(2,12,8) 48.7985 -DE/DX = 0.0 ! ! A57 A(2,12,13) 82.2616 -DE/DX = 0.0 ! ! A58 A(2,12,14) 87.0849 -DE/DX = 0.0 ! ! A59 A(2,12,16) 127.3287 -DE/DX = 0.0 ! ! A60 A(3,12,8) 49.2395 -DE/DX = 0.0 ! ! A61 A(3,12,13) 122.6688 -DE/DX = 0.0 ! ! A62 A(3,12,14) 85.5468 -DE/DX = 0.0 ! ! A63 A(8,12,14) 131.0813 -DE/DX = 0.0 ! ! A64 A(13,12,14) 113.8184 -DE/DX = 0.0 ! ! A65 A(13,12,16) 118.8733 -DE/DX = 0.0 ! ! A66 A(14,12,16) 119.0029 -DE/DX = 0.0 ! ! A67 A(1,16,4) 53.5656 -DE/DX = 0.0 ! ! A68 A(1,16,5) 59.4492 -DE/DX = 0.0 ! ! A69 A(1,16,9) 96.2255 -DE/DX = 0.0 ! ! A70 A(1,16,15) 109.4121 -DE/DX = 0.0 ! ! A71 A(3,16,4) 59.4553 -DE/DX = 0.0 ! ! A72 A(3,16,5) 54.8075 -DE/DX = 0.0 ! ! A73 A(3,16,8) 44.144 -DE/DX = 0.0 ! ! A74 A(3,16,9) 106.9398 -DE/DX = 0.0 ! ! A75 A(3,16,15) 86.8133 -DE/DX = 0.0 ! ! A76 A(4,16,12) 96.2191 -DE/DX = 0.0 ! ! A77 A(4,16,15) 109.4199 -DE/DX = 0.0 ! ! A78 A(5,16,8) 44.1392 -DE/DX = 0.0 ! ! A79 A(5,16,12) 106.9322 -DE/DX = 0.0 ! ! A80 A(5,16,15) 86.8219 -DE/DX = 0.0 ! ! A81 A(8,16,15) 122.482 -DE/DX = 0.0 ! ! A82 A(9,16,12) 120.499 -DE/DX = 0.0 ! ! A83 A(9,16,15) 118.1932 -DE/DX = 0.0 ! ! A84 A(12,16,15) 118.191 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 177.7741 -DE/DX = 0.0 ! ! D2 D(2,1,8,7) 18.086 -DE/DX = 0.0 ! ! D3 D(2,1,8,9) 134.0526 -DE/DX = 0.0 ! ! D4 D(2,1,8,11) 113.6757 -DE/DX = 0.0 ! ! D5 D(3,1,8,4) -35.803 -DE/DX = 0.0 ! ! D6 D(3,1,8,7) 164.509 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) -79.5244 -DE/DX = 0.0 ! ! D8 D(3,1,8,11) -99.9014 -DE/DX = 0.0 ! ! D9 D(14,1,8,4) 67.3177 -DE/DX = 0.0 ! ! D10 D(14,1,8,7) -92.3703 -DE/DX = 0.0 ! ! D11 D(14,1,8,9) 23.5963 -DE/DX = 0.0 ! ! D12 D(14,1,8,11) 3.2193 -DE/DX = 0.0 ! ! D13 D(2,1,16,4) -146.0936 -DE/DX = 0.0 ! ! D14 D(2,1,16,5) -172.3861 -DE/DX = 0.0 ! ! D15 D(2,1,16,9) -123.5067 -DE/DX = 0.0 ! ! D16 D(2,1,16,15) 113.6506 -DE/DX = 0.0 ! ! D17 D(13,1,16,4) -118.6483 -DE/DX = 0.0 ! ! D18 D(13,1,16,5) -144.9408 -DE/DX = 0.0 ! ! D19 D(13,1,16,9) -96.0614 -DE/DX = 0.0 ! ! D20 D(13,1,16,15) 141.0959 -DE/DX = 0.0 ! ! D21 D(14,1,16,4) -177.5668 -DE/DX = 0.0 ! ! D22 D(14,1,16,5) 156.1407 -DE/DX = 0.0 ! ! D23 D(14,1,16,9) -154.9799 -DE/DX = 0.0 ! ! D24 D(14,1,16,15) 82.1774 -DE/DX = 0.0 ! ! D25 D(1,3,12,16) -116.2782 -DE/DX = 0.0 ! ! D26 D(5,4,8,1) 35.8204 -DE/DX = 0.0 ! ! D27 D(5,4,8,7) -164.4921 -DE/DX = 0.0 ! ! D28 D(5,4,8,12) 79.5477 -DE/DX = 0.0 ! ! D29 D(5,4,8,13) 99.9293 -DE/DX = 0.0 ! ! D30 D(6,4,8,1) -177.7684 -DE/DX = 0.0 ! ! D31 D(6,4,8,7) -18.0809 -DE/DX = 0.0 ! ! D32 D(6,4,8,12) -134.0411 -DE/DX = 0.0 ! ! D33 D(6,4,8,13) -113.6595 -DE/DX = 0.0 ! ! D34 D(10,4,8,1) -67.3005 -DE/DX = 0.0 ! ! D35 D(10,4,8,7) 92.3869 -DE/DX = 0.0 ! ! D36 D(10,4,8,12) -23.5733 -DE/DX = 0.0 ! ! D37 D(10,4,8,13) -3.1917 -DE/DX = 0.0 ! ! D38 D(6,4,16,1) 146.0955 -DE/DX = 0.0 ! ! D39 D(6,4,16,3) 172.3861 -DE/DX = 0.0 ! ! D40 D(6,4,16,12) 123.4961 -DE/DX = 0.0 ! ! D41 D(6,4,16,15) -113.664 -DE/DX = 0.0 ! ! D42 D(10,4,16,1) 177.5861 -DE/DX = 0.0 ! ! D43 D(10,4,16,3) -156.1232 -DE/DX = 0.0 ! ! D44 D(10,4,16,12) 154.9867 -DE/DX = 0.0 ! ! D45 D(10,4,16,15) -82.1733 -DE/DX = 0.0 ! ! D46 D(11,4,16,1) 118.6665 -DE/DX = 0.0 ! ! D47 D(11,4,16,3) 144.9571 -DE/DX = 0.0 ! ! D48 D(11,4,16,12) 96.0671 -DE/DX = 0.0 ! ! D49 D(11,4,16,15) -141.093 -DE/DX = 0.0 ! ! D50 D(4,5,9,16) 116.2716 -DE/DX = 0.0 ! ! D51 D(1,8,9,5) 96.0664 -DE/DX = 0.0 ! ! D52 D(1,8,9,6) 154.9872 -DE/DX = 0.0 ! ! D53 D(1,8,9,10) 123.4939 -DE/DX = 0.0 ! ! D54 D(7,8,9,5) -141.0952 -DE/DX = 0.0 ! ! D55 D(7,8,9,6) -82.1744 -DE/DX = 0.0 ! ! D56 D(7,8,9,10) -113.6677 -DE/DX = 0.0 ! ! D57 D(12,8,9,5) 118.6662 -DE/DX = 0.0 ! ! D58 D(12,8,9,6) 177.5869 -DE/DX = 0.0 ! ! D59 D(12,8,9,10) 146.0937 -DE/DX = 0.0 ! ! D60 D(13,8,9,5) 144.9597 -DE/DX = 0.0 ! ! D61 D(13,8,9,6) -156.1195 -DE/DX = 0.0 ! ! D62 D(13,8,9,10) 172.3872 -DE/DX = 0.0 ! ! D63 D(9,8,11,4) 51.7367 -DE/DX = 0.0 ! ! D64 D(4,8,12,2) -154.9831 -DE/DX = 0.0 ! ! D65 D(4,8,12,3) -96.0662 -DE/DX = 0.0 ! ! D66 D(4,8,12,14) -123.5118 -DE/DX = 0.0 ! ! D67 D(7,8,12,2) 82.1762 -DE/DX = 0.0 ! ! D68 D(7,8,12,3) 141.0932 -DE/DX = 0.0 ! ! D69 D(7,8,12,14) 113.6476 -DE/DX = 0.0 ! ! D70 D(9,8,12,2) -177.5696 -DE/DX = 0.0 ! ! D71 D(9,8,12,3) -118.6527 -DE/DX = 0.0 ! ! D72 D(9,8,12,14) -146.0983 -DE/DX = 0.0 ! ! D73 D(11,8,12,2) 156.1391 -DE/DX = 0.0 ! ! D74 D(11,8,12,3) -144.944 -DE/DX = 0.0 ! ! D75 D(11,8,12,14) -172.3896 -DE/DX = 0.0 ! ! D76 D(12,8,13,1) -51.7211 -DE/DX = 0.0 ! ! D77 D(7,8,16,3) 138.6276 -DE/DX = 0.0 ! ! D78 D(7,8,16,5) -138.6386 -DE/DX = 0.0 ! ! D79 D(7,8,16,15) 179.9885 -DE/DX = 0.0 ! ! D80 D(11,8,16,3) -179.9969 -DE/DX = 0.0 ! ! D81 D(11,8,16,5) -97.2631 -DE/DX = 0.0 ! ! D82 D(11,8,16,15) -138.6361 -DE/DX = 0.0 ! ! D83 D(13,8,16,3) 97.2719 -DE/DX = 0.0 ! ! D84 D(13,8,16,5) -179.9943 -DE/DX = 0.0 ! ! D85 D(13,8,16,15) 138.6328 -DE/DX = 0.0 ! ! D86 D(6,9,16,1) -23.5745 -DE/DX = 0.0 ! ! D87 D(6,9,16,3) -3.1959 -DE/DX = 0.0 ! ! D88 D(6,9,16,12) -67.2985 -DE/DX = 0.0 ! ! D89 D(6,9,16,15) 92.3898 -DE/DX = 0.0 ! ! D90 D(10,9,16,1) -134.0463 -DE/DX = 0.0 ! ! D91 D(10,9,16,3) -113.6678 -DE/DX = 0.0 ! ! D92 D(10,9,16,12) -177.7703 -DE/DX = 0.0 ! ! D93 D(10,9,16,15) -18.082 -DE/DX = 0.0 ! ! D94 D(11,9,16,1) 79.5401 -DE/DX = 0.0 ! ! D95 D(11,9,16,3) 99.9187 -DE/DX = 0.0 ! ! D96 D(11,9,16,12) 35.8161 -DE/DX = 0.0 ! ! D97 D(11,9,16,15) -164.4956 -DE/DX = 0.0 ! ! D98 D(2,12,16,4) 23.5957 -DE/DX = 0.0 ! ! D99 D(2,12,16,5) 3.2179 -DE/DX = 0.0 ! ! D100 D(2,12,16,9) 67.3157 -DE/DX = 0.0 ! ! D101 D(2,12,16,15) -92.373 -DE/DX = 0.0 ! ! D102 D(13,12,16,4) -79.5328 -DE/DX = 0.0 ! ! D103 D(13,12,16,5) -99.9105 -DE/DX = 0.0 ! ! D104 D(13,12,16,9) -35.8127 -DE/DX = 0.0 ! ! D105 D(13,12,16,15) 164.4986 -DE/DX = 0.0 ! ! D106 D(14,12,16,4) 134.0605 -DE/DX = 0.0 ! ! D107 D(14,12,16,5) 113.6827 -DE/DX = 0.0 ! ! D108 D(14,12,16,9) 177.7805 -DE/DX = 0.0 ! ! D109 D(14,12,16,15) 18.0918 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP77|Freq|RHF|3-21G|C6H10|MC1210|06-Feb-2013|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Re quired||0,1|C,1.3593343224,-0.2061495163,-0.0600808988|H,2.2780665134, 0.3400895233,0.063622648|H,1.4393008333,-1.2498045616,0.1814162827|C,- 1.0528047969,-0.2172808473,-0.0284383566|H,-1.1166111922,-1.2615689419 ,0.2152933444|H,-1.9730180741,0.3204465843,0.1192829282|H,0.1480483322 ,1.5204431355,0.1666023956|C,0.1529880737,0.4446002136,0.1666255956|C, -1.0780644411,-0.4509758422,-2.035133845|H,-1.9967391428,-0.9973208324 ,-2.1587969642|H,-1.1580870482,0.5926496428,-2.2768229289|C,1.33404950 81,-0.4395078046,-2.0667646073|H,1.3977198057,0.604822672,-2.310311109 5|H,2.2543118104,-0.9770915106,-2.2147121499|H,0.1334314555,-2.1774202 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