Entering Link 1 = C:\G09W\l1.exe PID= 1656. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=H:\Module3\cisbutadiene_ethene_unfreeze_coord_AM1.chk ---------------------------------------------------------------------- # opt=(ts,modredundant) freq ram1 scrf=check guess=input geom=connecti vity ---------------------------------------------------------------------- 1/5=1,14=-1,18=120,26=1,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,70=2,71=1,116=1/1,2,3; 4/5=15,35=1/1; 5/5=2,35=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,70=5,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.42715 1.4128 0.49372 H -0.12383 1.04498 1.45247 H -0.35492 2.4785 0.37921 C -1.29325 0.69797 -0.29069 H -1.8268 1.20687 -1.07226 C -1.29411 -0.6965 -0.29044 H -1.82867 -1.20496 -1.07163 C -0.42893 -1.41243 0.49449 H -0.12463 -1.04408 1.45279 H -0.35881 -2.47845 0.38114 C 1.52921 -0.68876 -0.23135 H 2.03729 -1.22296 0.54936 H 1.42197 -1.22283 -1.15326 C 1.53005 0.68705 -0.22933 H 1.42504 1.22418 -1.14965 H 2.03848 1.21793 0.55337 The following ModRedundant input section has been read: B 1 14 D B 8 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.3698 estimate D2E/DX2 ! ! R4 R(1,14) 2.2091 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,15) 2.4833 estimate D2E/DX2 ! ! R6 R(1,16) 2.474 estimate D2E/DX2 ! ! R7 R(2,14) 2.3858 estimate D2E/DX2 ! ! R8 R(3,14) 2.6707 estimate D2E/DX2 ! ! R9 R(4,5) 1.0745 estimate D2E/DX2 ! ! R10 R(4,6) 1.3945 estimate D2E/DX2 ! ! R11 R(4,14) 2.824 estimate D2E/DX2 ! ! R12 R(6,7) 1.0745 estimate D2E/DX2 ! ! R13 R(6,8) 1.3701 estimate D2E/DX2 ! ! R14 R(6,11) 2.8239 estimate D2E/DX2 ! ! R15 R(8,9) 1.0708 estimate D2E/DX2 ! ! R16 R(8,10) 1.0743 estimate D2E/DX2 ! ! R17 R(8,11) 2.2102 calc D2E/DXDY, step= 0.0026 ! ! R18 R(8,12) 2.4741 estimate D2E/DX2 ! ! R19 R(8,13) 2.4853 estimate D2E/DX2 ! ! R20 R(9,11) 2.387 estimate D2E/DX2 ! ! R21 R(10,11) 2.6726 estimate D2E/DX2 ! ! R22 R(11,12) 1.0738 estimate D2E/DX2 ! ! R23 R(11,13) 1.0708 estimate D2E/DX2 ! ! R24 R(11,14) 1.3758 estimate D2E/DX2 ! ! R25 R(14,15) 1.0708 estimate D2E/DX2 ! ! R26 R(14,16) 1.0738 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.656 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.8364 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.8038 estimate D2E/DX2 ! ! A4 A(2,1,16) 70.6726 estimate D2E/DX2 ! ! A5 A(3,1,4) 119.9444 estimate D2E/DX2 ! ! A6 A(3,1,15) 87.4014 estimate D2E/DX2 ! ! A7 A(3,1,16) 90.7848 estimate D2E/DX2 ! ! A8 A(4,1,15) 93.0379 estimate D2E/DX2 ! ! A9 A(4,1,16) 127.0727 estimate D2E/DX2 ! ! A10 A(15,1,16) 42.8324 estimate D2E/DX2 ! ! A11 A(1,4,5) 118.9037 estimate D2E/DX2 ! ! A12 A(1,4,6) 121.4752 estimate D2E/DX2 ! ! A13 A(5,4,6) 118.2584 estimate D2E/DX2 ! ! A14 A(5,4,14) 120.936 estimate D2E/DX2 ! ! A15 A(6,4,14) 89.8134 estimate D2E/DX2 ! ! A16 A(4,6,7) 118.2539 estimate D2E/DX2 ! ! A17 A(4,6,8) 121.4834 estimate D2E/DX2 ! ! A18 A(4,6,11) 89.808 estimate D2E/DX2 ! ! A19 A(7,6,8) 118.9075 estimate D2E/DX2 ! ! A20 A(7,6,11) 120.9239 estimate D2E/DX2 ! ! A21 A(6,8,9) 120.8244 estimate D2E/DX2 ! ! A22 A(6,8,10) 119.9517 estimate D2E/DX2 ! ! A23 A(6,8,12) 127.0235 estimate D2E/DX2 ! ! A24 A(6,8,13) 92.8996 estimate D2E/DX2 ! ! A25 A(9,8,10) 114.6585 estimate D2E/DX2 ! ! A26 A(9,8,12) 70.7632 estimate D2E/DX2 ! ! A27 A(9,8,13) 110.821 estimate D2E/DX2 ! ! A28 A(10,8,12) 90.7603 estimate D2E/DX2 ! ! A29 A(10,8,13) 87.5434 estimate D2E/DX2 ! ! A30 A(12,8,13) 42.8195 estimate D2E/DX2 ! ! A31 A(6,11,9) 47.2857 estimate D2E/DX2 ! ! A32 A(6,11,10) 45.306 estimate D2E/DX2 ! ! A33 A(6,11,12) 119.1376 estimate D2E/DX2 ! ! A34 A(6,11,13) 83.1367 estimate D2E/DX2 ! ! A35 A(6,11,14) 90.1938 estimate D2E/DX2 ! ! A36 A(8,11,14) 109.1161 estimate D2E/DX2 ! ! A37 A(9,11,10) 41.3376 estimate D2E/DX2 ! ! A38 A(9,11,12) 74.9774 estimate D2E/DX2 ! ! A39 A(9,11,13) 117.6331 estimate D2E/DX2 ! ! A40 A(9,11,14) 98.525 estimate D2E/DX2 ! ! A41 A(10,11,12) 80.4735 estimate D2E/DX2 ! ! A42 A(10,11,13) 78.0284 estimate D2E/DX2 ! ! A43 A(10,11,14) 132.0469 estimate D2E/DX2 ! ! A44 A(12,11,13) 115.1645 estimate D2E/DX2 ! ! A45 A(12,11,14) 119.7441 estimate D2E/DX2 ! ! A46 A(13,11,14) 120.0054 estimate D2E/DX2 ! ! A47 A(1,14,11) 109.1757 estimate D2E/DX2 ! ! A48 A(2,14,3) 41.3635 estimate D2E/DX2 ! ! A49 A(2,14,4) 47.2873 estimate D2E/DX2 ! ! A50 A(2,14,11) 98.6641 estimate D2E/DX2 ! ! A51 A(2,14,15) 117.5577 estimate D2E/DX2 ! ! A52 A(2,14,16) 74.9432 estimate D2E/DX2 ! ! A53 A(3,14,4) 45.3105 estimate D2E/DX2 ! ! A54 A(3,14,11) 132.1194 estimate D2E/DX2 ! ! A55 A(3,14,15) 77.8858 estimate D2E/DX2 ! ! A56 A(3,14,16) 80.5877 estimate D2E/DX2 ! ! A57 A(4,14,11) 90.1848 estimate D2E/DX2 ! ! A58 A(4,14,15) 83.1849 estimate D2E/DX2 ! ! A59 A(4,14,16) 119.1643 estimate D2E/DX2 ! ! A60 A(11,14,15) 120.0205 estimate D2E/DX2 ! ! A61 A(11,14,16) 119.7212 estimate D2E/DX2 ! ! A62 A(15,14,16) 115.1469 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 160.1293 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -33.4309 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 5.3603 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 171.8 estimate D2E/DX2 ! ! D5 D(15,1,4,5) -83.3892 estimate D2E/DX2 ! ! D6 D(15,1,4,6) 83.0506 estimate D2E/DX2 ! ! D7 D(16,1,4,5) -111.7078 estimate D2E/DX2 ! ! D8 D(16,1,4,6) 54.732 estimate D2E/DX2 ! ! D9 D(1,4,6,7) -166.5507 estimate D2E/DX2 ! ! D10 D(1,4,6,8) 0.0109 estimate D2E/DX2 ! ! D11 D(1,4,6,11) -40.9868 estimate D2E/DX2 ! ! D12 D(5,4,6,7) -0.0264 estimate D2E/DX2 ! ! D13 D(5,4,6,8) 166.5352 estimate D2E/DX2 ! ! D14 D(5,4,6,11) 125.5375 estimate D2E/DX2 ! ! D15 D(14,4,6,7) -125.61 estimate D2E/DX2 ! ! D16 D(14,4,6,8) 40.9516 estimate D2E/DX2 ! ! D17 D(14,4,6,11) -0.0461 estimate D2E/DX2 ! ! D18 D(5,4,14,2) 135.0697 estimate D2E/DX2 ! ! D19 D(5,4,14,3) 76.6414 estimate D2E/DX2 ! ! D20 D(5,4,14,11) -123.2739 estimate D2E/DX2 ! ! D21 D(5,4,14,15) -3.0429 estimate D2E/DX2 ! ! D22 D(5,4,14,16) 112.0066 estimate D2E/DX2 ! ! D23 D(6,4,14,2) -101.5618 estimate D2E/DX2 ! ! D24 D(6,4,14,3) -159.99 estimate D2E/DX2 ! ! D25 D(6,4,14,11) 0.0947 estimate D2E/DX2 ! ! D26 D(6,4,14,15) 120.3257 estimate D2E/DX2 ! ! D27 D(6,4,14,16) -124.6248 estimate D2E/DX2 ! ! D28 D(4,6,8,9) 33.3675 estimate D2E/DX2 ! ! D29 D(4,6,8,10) -171.869 estimate D2E/DX2 ! ! D30 D(4,6,8,12) -54.8831 estimate D2E/DX2 ! ! D31 D(4,6,8,13) -83.0348 estimate D2E/DX2 ! ! D32 D(7,6,8,9) -160.1563 estimate D2E/DX2 ! ! D33 D(7,6,8,10) -5.3928 estimate D2E/DX2 ! ! D34 D(7,6,8,12) 111.5931 estimate D2E/DX2 ! ! D35 D(7,6,8,13) 83.4414 estimate D2E/DX2 ! ! D36 D(4,6,11,9) 101.5519 estimate D2E/DX2 ! ! D37 D(4,6,11,10) 159.9448 estimate D2E/DX2 ! ! D38 D(4,6,11,12) 124.8376 estimate D2E/DX2 ! ! D39 D(4,6,11,13) -120.123 estimate D2E/DX2 ! ! D40 D(4,6,11,14) 0.0947 estimate D2E/DX2 ! ! D41 D(7,6,11,9) -135.0936 estimate D2E/DX2 ! ! D42 D(7,6,11,10) -76.7007 estimate D2E/DX2 ! ! D43 D(7,6,11,12) -111.8079 estimate D2E/DX2 ! ! D44 D(7,6,11,13) 3.2315 estimate D2E/DX2 ! ! D45 D(7,6,11,14) 123.4491 estimate D2E/DX2 ! ! D46 D(6,11,14,1) 21.4424 estimate D2E/DX2 ! ! D47 D(6,11,14,2) 46.6653 estimate D2E/DX2 ! ! D48 D(6,11,14,3) 19.0083 estimate D2E/DX2 ! ! D49 D(6,11,14,4) -0.0468 estimate D2E/DX2 ! ! D50 D(6,11,14,15) -82.2772 estimate D2E/DX2 ! ! D51 D(6,11,14,16) 124.2152 estimate D2E/DX2 ! ! D52 D(8,11,14,1) -0.1265 estimate D2E/DX2 ! ! D53 D(8,11,14,2) 25.0964 estimate D2E/DX2 ! ! D54 D(8,11,14,3) -2.5606 estimate D2E/DX2 ! ! D55 D(8,11,14,4) -21.6157 estimate D2E/DX2 ! ! D56 D(8,11,14,15) -103.8461 estimate D2E/DX2 ! ! D57 D(8,11,14,16) 102.6463 estimate D2E/DX2 ! ! D58 D(9,11,14,1) -25.2891 estimate D2E/DX2 ! ! D59 D(9,11,14,2) -0.0662 estimate D2E/DX2 ! ! D60 D(9,11,14,3) -27.7232 estimate D2E/DX2 ! ! D61 D(9,11,14,4) -46.7783 estimate D2E/DX2 ! ! D62 D(9,11,14,15) -129.0087 estimate D2E/DX2 ! ! D63 D(9,11,14,16) 77.4837 estimate D2E/DX2 ! ! D64 D(10,11,14,1) 2.1881 estimate D2E/DX2 ! ! D65 D(10,11,14,2) 27.4111 estimate D2E/DX2 ! ! D66 D(10,11,14,3) -0.246 estimate D2E/DX2 ! ! D67 D(10,11,14,4) -19.301 estimate D2E/DX2 ! ! D68 D(10,11,14,15) -101.5315 estimate D2E/DX2 ! ! D69 D(10,11,14,16) 104.961 estimate D2E/DX2 ! ! D70 D(12,11,14,1) -102.8024 estimate D2E/DX2 ! ! D71 D(12,11,14,2) -77.5794 estimate D2E/DX2 ! ! D72 D(12,11,14,3) -105.2365 estimate D2E/DX2 ! ! D73 D(12,11,14,4) -124.2915 estimate D2E/DX2 ! ! D74 D(12,11,14,15) 153.478 estimate D2E/DX2 ! ! D75 D(12,11,14,16) -0.0295 estimate D2E/DX2 ! ! D76 D(13,11,14,1) 103.6234 estimate D2E/DX2 ! ! D77 D(13,11,14,2) 128.8464 estimate D2E/DX2 ! ! D78 D(13,11,14,3) 101.1893 estimate D2E/DX2 ! ! D79 D(13,11,14,4) 82.1343 estimate D2E/DX2 ! ! D80 D(13,11,14,15) -0.0962 estimate D2E/DX2 ! ! D81 D(13,11,14,16) -153.6038 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427155 1.412798 0.493716 2 1 0 -0.123832 1.044977 1.452472 3 1 0 -0.354923 2.478495 0.379212 4 6 0 -1.293247 0.697971 -0.290688 5 1 0 -1.826796 1.206872 -1.072263 6 6 0 -1.294105 -0.696496 -0.290435 7 1 0 -1.828672 -1.204956 -1.071626 8 6 0 -0.428934 -1.412426 0.494491 9 1 0 -0.124626 -1.044077 1.452792 10 1 0 -0.358814 -2.478449 0.381141 11 6 0 1.529207 -0.688759 -0.231350 12 1 0 2.037286 -1.222956 0.549362 13 1 0 1.421971 -1.222832 -1.153258 14 6 0 1.530049 0.687046 -0.229325 15 1 0 1.425035 1.224182 -1.149652 16 1 0 2.038478 1.217931 0.553373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070753 0.000000 3 H 1.074262 1.805620 0.000000 4 C 1.369811 2.127569 2.121198 0.000000 5 H 2.110377 3.049686 2.426977 1.074483 0.000000 6 C 2.411559 2.727635 3.378026 1.394468 2.125517 7 H 3.356662 3.786786 4.224296 2.125483 2.411828 8 C 2.825225 2.655116 3.893331 2.411912 3.357001 9 H 2.654729 2.089054 3.689732 2.727660 3.786827 10 H 3.893475 3.690189 4.956946 3.378485 4.224801 11 C 2.961354 2.928077 3.735536 3.145281 3.945036 12 H 3.608846 3.260300 4.410482 3.935492 4.844054 13 H 3.616398 3.784481 4.382424 3.435975 4.057648 14 C 2.209106 2.385766 2.670716 2.823983 3.499882 15 H 2.483313 3.033505 2.660635 2.898927 3.252798 16 H 2.474041 2.348164 2.710668 3.476088 4.193228 6 7 8 9 10 6 C 0.000000 7 H 1.074501 0.000000 8 C 1.370105 2.110695 0.000000 9 H 2.127754 3.049974 1.070806 0.000000 10 H 2.121589 2.427509 1.074323 1.805742 0.000000 11 C 2.823941 3.499696 2.210171 2.386996 2.672594 12 H 3.475714 4.192083 2.474096 2.349904 2.710324 13 H 2.898028 3.251717 2.485331 3.035690 2.664986 14 C 3.145436 3.945903 2.961301 2.926475 3.736419 15 H 3.438166 4.061208 3.618301 3.784067 4.385763 16 H 3.934864 4.844156 3.606988 3.256479 4.409070 11 12 13 14 15 11 C 0.000000 12 H 1.073789 0.000000 13 H 1.070816 1.810394 0.000000 14 C 1.375807 2.124088 2.124375 0.000000 15 H 2.124494 3.041378 2.447018 1.070768 0.000000 16 H 2.123821 2.440890 3.041380 1.073758 1.810150 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427155 1.412798 0.493716 2 1 0 -0.123832 1.044977 1.452472 3 1 0 -0.354923 2.478495 0.379212 4 6 0 -1.293247 0.697971 -0.290688 5 1 0 -1.826796 1.206872 -1.072263 6 6 0 -1.294105 -0.696496 -0.290435 7 1 0 -1.828672 -1.204956 -1.071626 8 6 0 -0.428934 -1.412426 0.494491 9 1 0 -0.124626 -1.044077 1.452792 10 1 0 -0.358814 -2.478449 0.381141 11 6 0 1.529207 -0.688759 -0.231350 12 1 0 2.037286 -1.222956 0.549362 13 1 0 1.421971 -1.222832 -1.153258 14 6 0 1.530049 0.687046 -0.229325 15 1 0 1.425035 1.224182 -1.149652 16 1 0 2.038478 1.217931 0.553373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4448046 3.6244881 2.3546694 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7612672279 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from file: "H:\Module3\cisbutadiene_ethene_freeze_coord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.000044 0.016313 -0.002488 Ang= 1.89 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.116933402458 A.U. after 15 cycles Convg = 0.4930D-08 -V/T = 1.0054 ********************************************************************** 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) Virtual (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 -- -1.37028 -1.19157 -1.11539 -0.90028 -0.81824 Alpha occ. eigenvalues -- -0.69362 -0.62500 -0.58643 -0.53853 -0.51497 Alpha occ. eigenvalues -- -0.50238 -0.46627 -0.45629 -0.44328 -0.43040 Alpha occ. eigenvalues -- -0.33325 -0.32594 Alpha virt. eigenvalues -- 0.01842 0.03348 0.10180 0.15705 0.15948 Alpha virt. eigenvalues -- 0.16255 0.16989 0.17552 0.17761 0.19184 Alpha virt. eigenvalues -- 0.19432 0.19668 0.20760 0.20893 0.20932 Alpha virt. eigenvalues -- 0.21820 0.22316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172021 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891378 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.898405 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155947 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.881878 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155834 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.881878 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.172180 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891392 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898352 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.210845 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.896471 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892969 0.000000 0.000000 0.000000 14 C 0.000000 4.210927 0.000000 0.000000 15 H 0.000000 0.000000 0.892940 0.000000 16 H 0.000000 0.000000 0.000000 0.896582 Mulliken atomic charges: 1 1 C -0.172021 2 H 0.108622 3 H 0.101595 4 C -0.155947 5 H 0.118122 6 C -0.155834 7 H 0.118122 8 C -0.172180 9 H 0.108608 10 H 0.101648 11 C -0.210845 12 H 0.103529 13 H 0.107031 14 C -0.210927 15 H 0.107060 16 H 0.103418 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038196 4 C -0.037825 6 C -0.037712 8 C 0.038075 11 C -0.000285 14 C -0.000449 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5520 Y= -0.0004 Z= 0.0837 Tot= 0.5583 N-N= 1.417612672279D+02 E-N=-2.391809338447D+02 KE=-2.148347636742D+01 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 -0.021910240 -0.002862750 -0.005764948 2 1 0.010575775 -0.008150961 0.018238706 3 1 0.004772533 0.017866369 -0.004177398 4 6 0.016194621 0.013457298 0.008098797 5 1 -0.012605634 0.009165679 -0.014448534 6 6 0.016315893 -0.013741800 0.008327651 7 1 -0.012593094 -0.009161390 -0.014420754 8 6 -0.022086177 0.003126808 -0.005998121 9 1 0.010606234 0.008128325 0.018160760 10 1 0.004754636 -0.017796135 -0.004189007 11 6 0.007864881 0.032386459 -0.002038706 12 1 0.003362183 -0.010967938 0.016507136 13 1 -0.008320832 -0.011722549 -0.016349498 14 6 0.007968024 -0.032448956 -0.002137490 15 1 -0.008304687 0.011780854 -0.016381934 16 1 0.003405885 0.010940687 0.016573339 ------------------------------------------------------------------- Cartesian Forces: Max 0.032448956 RMS 0.013480058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022606890 RMS 0.004977183 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011296 RMS(Int)= 0.00033049 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427560 1.413033 0.493807 2 1 0 -0.124026 1.045150 1.452461 3 1 0 -0.355062 2.478511 0.379245 4 6 0 -1.293347 0.698095 -0.290636 5 1 0 -1.826857 1.206993 -1.072240 6 6 0 -1.294067 -0.696436 -0.290402 7 1 0 -1.828612 -1.204890 -1.071611 8 6 0 -0.428857 -1.412431 0.494482 9 1 0 -0.124532 -1.044121 1.452782 10 1 0 -0.358749 -2.478459 0.381104 11 6 0 1.529340 -0.688863 -0.231373 12 1 0 2.037383 -1.223070 0.549345 13 1 0 1.422089 -1.222917 -1.153263 14 6 0 1.530221 0.686879 -0.229385 15 1 0 1.425113 1.224037 -1.149576 16 1 0 2.038448 1.217813 0.553221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070742 0.000000 3 H 1.074069 1.805462 0.000000 4 C 1.369699 2.127475 2.121085 0.000000 5 H 2.110211 3.049581 2.426880 1.074483 0.000000 6 C 2.411571 2.727579 3.377935 1.394531 2.125600 7 H 3.356636 3.786718 4.224190 2.125508 2.411884 8 C 2.825464 2.655250 3.893347 2.412068 3.357142 9 H 2.655007 2.089271 3.689792 2.727811 3.786973 10 H 3.893731 3.690355 4.956971 3.378639 4.224938 11 C 2.961977 2.928433 3.735785 3.145589 3.945300 12 H 3.609441 3.260695 4.410718 3.935760 4.844285 13 H 3.616942 3.784759 4.382627 3.436278 4.057915 14 C 2.209799 2.386105 2.671080 2.824254 3.500128 15 H 2.483712 3.033551 2.660831 2.899038 3.252935 16 H 2.474436 2.348348 2.710815 3.476070 4.193188 6 7 8 9 10 6 C 0.000000 7 H 1.074501 0.000000 8 C 1.370139 2.110695 0.000000 9 H 2.127767 3.049967 1.070797 0.000000 10 H 2.121638 2.427520 1.074330 1.805734 0.000000 11 C 2.824035 3.499732 2.210193 2.387024 2.672576 12 H 3.475785 4.192106 2.474108 2.349915 2.710306 13 H 2.898140 3.251776 2.485353 3.035701 2.664967 14 C 3.145455 3.945870 2.961262 2.926475 3.736344 15 H 3.438072 4.061095 3.618162 3.783941 4.385615 16 H 3.934680 4.843937 3.606831 3.256384 4.408923 11 12 13 14 15 11 C 0.000000 12 H 1.073781 0.000000 13 H 1.070793 1.810377 0.000000 14 C 1.375744 2.124038 2.124280 0.000000 15 H 2.124417 3.041306 2.446959 1.070671 0.000000 16 H 2.123722 2.440886 3.041242 1.073619 1.809899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429020 -1.412572 0.493798 2 1 0 0.125104 -1.045005 1.452452 3 1 0 0.357631 -2.478125 0.379236 4 6 0 1.294063 -0.696734 -0.290646 5 1 0 1.828103 -1.205076 -1.072249 6 6 0 1.293333 0.697797 -0.290412 7 1 0 1.827348 1.206808 -1.071621 8 6 0 0.427378 1.412892 0.494473 9 1 0 0.123437 1.044265 1.452773 10 1 0 0.356161 2.478846 0.381095 11 6 0 -1.530065 0.687287 -0.231382 12 1 0 -2.038664 1.220965 0.549336 13 1 0 -1.423369 1.221452 -1.153272 14 6 0 -1.529515 -0.688455 -0.229394 15 1 0 -1.423848 -1.225504 -1.149585 16 1 0 -2.037189 -1.219918 0.553212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4444618 3.6240274 2.3543805 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7588565184 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.116929722203 A.U. after 16 cycles Convg = 0.3917D-08 -V/T = 1.0054 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 -0.021896226 -0.002971971 -0.005715881 2 1 0.010594559 -0.008160459 0.018241356 3 1 0.004772017 0.018005407 -0.004193006 4 6 0.016170904 0.013433299 0.008082898 5 1 -0.012611465 0.009151379 -0.014461329 6 6 0.016369342 -0.013798034 0.008378006 7 1 -0.012588773 -0.009158641 -0.014424007 8 6 -0.022216011 0.003169565 -0.006033616 9 1 0.010618247 0.008135625 0.018159464 10 1 0.004753719 -0.017788083 -0.004193981 11 6 0.007925674 0.032430914 -0.002054217 12 1 0.003355790 -0.010974601 0.016516456 13 1 -0.008332844 -0.011738944 -0.016362282 14 6 0.007978909 -0.032539269 -0.002155049 15 1 -0.008332572 0.011814563 -0.016445522 16 1 0.003438730 0.010989250 0.016660710 ------------------------------------------------------------------- Cartesian Forces: Max 0.032539269 RMS 0.013505826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022591914 RMS 0.004983304 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011298 RMS(Int)= 0.00033049 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427078 1.412804 0.493706 2 1 0 -0.123738 1.045022 1.452462 3 1 0 -0.354858 2.478505 0.379175 4 6 0 -1.293209 0.697911 -0.290655 5 1 0 -1.826736 1.206807 -1.072249 6 6 0 -1.294206 -0.696619 -0.290384 7 1 0 -1.828733 -1.205077 -1.071603 8 6 0 -0.429339 -1.412660 0.494583 9 1 0 -0.124821 -1.044250 1.452782 10 1 0 -0.358953 -2.478465 0.381175 11 6 0 1.529379 -0.688592 -0.231410 12 1 0 2.037256 -1.222838 0.549210 13 1 0 1.422049 -1.222688 -1.153181 14 6 0 1.530182 0.687150 -0.229348 15 1 0 1.425153 1.224267 -1.149658 16 1 0 2.038575 1.218045 0.553356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070743 0.000000 3 H 1.074268 1.805613 0.000000 4 C 1.369845 2.127582 2.121247 0.000000 5 H 2.110377 3.049679 2.426988 1.074483 0.000000 6 C 2.411716 2.727787 3.378179 1.394531 2.125542 7 H 3.356803 3.786932 4.224434 2.125566 2.411884 8 C 2.825464 2.655395 3.893588 2.411924 3.356975 9 H 2.654863 2.089272 3.689898 2.727605 3.786760 10 H 3.893491 3.690249 4.956972 3.378395 4.224695 11 C 2.961315 2.928078 3.735461 3.145299 3.945004 12 H 3.608688 3.260206 4.410336 3.935308 4.843835 13 H 3.616259 3.784355 4.382276 3.435881 4.057536 14 C 2.209128 2.385793 2.670698 2.824076 3.499917 15 H 2.483335 3.033516 2.660617 2.899038 3.252856 16 H 2.474053 2.348175 2.710650 3.476159 4.193250 6 7 8 9 10 6 C 0.000000 7 H 1.074501 0.000000 8 C 1.369994 2.110529 0.000000 9 H 2.127659 3.049869 1.070795 0.000000 10 H 2.121476 2.427413 1.074130 1.805583 0.000000 11 C 2.824212 3.499943 2.210863 2.387336 2.672958 12 H 3.475696 4.192043 2.474491 2.350088 2.710471 13 H 2.898139 3.251854 2.485730 3.035736 2.665182 14 C 3.145745 3.946166 2.961925 2.926831 3.736668 15 H 3.438468 4.061475 3.618846 3.784346 4.385966 16 H 3.935132 4.844387 3.607584 3.256874 4.409305 11 12 13 14 15 11 C 0.000000 12 H 1.073651 0.000000 13 H 1.070719 1.810143 0.000000 14 C 1.375744 2.123990 2.124298 0.000000 15 H 2.124399 3.041240 2.446959 1.070745 0.000000 16 H 2.123771 2.440887 3.041308 1.073750 1.810133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425600 1.413262 0.493697 2 1 0 -0.122642 1.045165 1.452453 3 1 0 -0.352272 2.478888 0.379166 4 6 0 -1.292473 0.699271 -0.290664 5 1 0 -1.825471 1.208720 -1.072258 6 6 0 -1.294920 -0.695258 -0.290393 7 1 0 -1.829976 -1.203159 -1.071612 8 6 0 -0.430798 -1.412197 0.494574 9 1 0 -0.125897 -1.044104 1.452773 10 1 0 -0.361520 -2.478075 0.381165 11 6 0 1.528672 -0.690167 -0.231420 12 1 0 2.035993 -1.224940 0.549201 13 1 0 1.420787 -1.224150 -1.153191 14 6 0 1.530905 0.685574 -0.229357 15 1 0 1.426434 1.222800 -1.149667 16 1 0 2.039850 1.215940 0.553347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4444617 3.6240266 2.3543803 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7588534673 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.116929681709 A.U. after 15 cycles Convg = 0.8818D-08 -V/T = 1.0054 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 -0.022040158 -0.002905401 -0.005800545 2 1 0.010587799 -0.008158300 0.018237434 3 1 0.004771601 0.017858356 -0.004182372 4 6 0.016248198 0.013513287 0.008149164 5 1 -0.012601323 0.009162902 -0.014451791 6 6 0.016292493 -0.013718008 0.008312083 7 1 -0.012598907 -0.009147090 -0.014433520 8 6 -0.022072050 0.003236676 -0.005949616 9 1 0.010624974 0.008137859 0.018163566 10 1 0.004753783 -0.017935376 -0.004204523 11 6 0.007875875 0.032476987 -0.002055595 12 1 0.003394878 -0.011016659 0.016594165 13 1 -0.008348752 -0.011756149 -0.016413528 14 6 0.008028793 -0.032493661 -0.002152809 15 1 -0.008316718 0.011797322 -0.016394703 16 1 0.003399512 0.010947254 0.016582589 ------------------------------------------------------------------- Cartesian Forces: Max 0.032493661 RMS 0.013505737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022591700 RMS 0.004983218 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 -- first step. ITU= 0 Eigenvalues --- -0.01838 0.00859 0.01842 0.02443 0.02711 Eigenvalues --- 0.03064 0.03790 0.04336 0.04556 0.04767 Eigenvalues --- 0.05048 0.05358 0.05441 0.05621 0.05821 Eigenvalues --- 0.05908 0.06278 0.06816 0.07645 0.08318 Eigenvalues --- 0.09212 0.09671 0.09988 0.11940 0.12827 Eigenvalues --- 0.13276 0.13333 0.16715 0.27562 0.27745 Eigenvalues --- 0.30203 0.30471 0.31238 0.31269 0.31994 Eigenvalues --- 0.32282 0.36668 0.36670 0.37889 0.39665 Eigenvalues --- 0.42654 0.48582 Eigenvectors required to have negative eigenvalues: R4 R17 R8 R21 R6 1 0.35036 0.34928 0.23171 0.23159 0.21543 R18 R5 R19 R11 R14 1 0.21358 0.21141 0.20943 0.18175 0.18147 RFO step: Lambda0=5.331424160D-03 Lambda=-1.27722666D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.01482344 RMS(Int)= 0.00023544 Iteration 2 RMS(Cart)= 0.00015120 RMS(Int)= 0.00012554 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02343 0.01597 0.00000 0.03217 0.03200 2.05543 R2 2.03006 0.01234 0.00000 0.02628 0.02609 2.05615 R3 2.58857 0.00169 0.00000 0.02372 0.02351 2.61207 R4 4.17461 0.00074 0.00000 -0.10777 -0.10811 4.06649 R5 4.69278 0.00258 0.00000 -0.06833 -0.06811 4.62468 R6 4.67526 0.00366 0.00000 -0.06998 -0.06985 4.60541 R7 4.50844 0.00177 0.00000 -0.04490 -0.04465 4.46379 R8 5.04692 0.00603 0.00000 -0.06546 -0.06532 4.98160 R9 2.03048 0.02111 0.00000 0.03320 0.03320 2.06368 R10 2.63516 0.02261 0.00000 0.01806 0.01802 2.65319 R11 5.33656 -0.00165 0.00000 -0.08066 -0.08066 5.25590 R12 2.03051 0.02108 0.00000 0.03310 0.03310 2.06362 R13 2.58912 0.00137 0.00000 0.02306 0.02284 2.61196 R14 5.33648 -0.00173 0.00000 -0.08122 -0.08122 5.25525 R15 2.02353 0.01597 0.00000 0.03212 0.03195 2.05548 R16 2.03018 0.01229 0.00000 0.02614 0.02595 2.05613 R17 4.17662 0.00075 0.00000 -0.10908 -0.10944 4.06718 R18 4.67536 0.00367 0.00000 -0.07037 -0.07023 4.60513 R19 4.69660 0.00255 0.00000 -0.06868 -0.06845 4.62815 R20 4.51077 0.00173 0.00000 -0.04492 -0.04466 4.46611 R21 5.05047 0.00599 0.00000 -0.06709 -0.06695 4.98352 R22 2.02917 0.01532 0.00000 0.02867 0.02850 2.05767 R23 2.02355 0.01730 0.00000 0.02900 0.02880 2.05235 R24 2.59990 -0.00286 0.00000 0.01671 0.01674 2.61664 R25 2.02346 0.01732 0.00000 0.02908 0.02888 2.05234 R26 2.02911 0.01538 0.00000 0.02876 0.02859 2.05770 A1 2.00113 -0.00011 0.00000 -0.00198 -0.00213 1.99900 A2 2.10899 0.00023 0.00000 0.00015 -0.00012 2.10887 A3 1.93389 0.00121 0.00000 0.03419 0.03422 1.96811 A4 1.23347 -0.00369 0.00000 0.01136 0.01114 1.24460 A5 2.09343 0.00214 0.00000 -0.01058 -0.01064 2.08279 A6 1.52544 -0.00295 0.00000 0.00092 0.00081 1.52625 A7 1.58449 -0.00373 0.00000 0.00476 0.00475 1.58924 A8 1.62382 -0.00326 0.00000 -0.00734 -0.00742 1.61640 A9 2.21784 0.00164 0.00000 0.01346 0.01365 2.23148 A10 0.74757 0.00571 0.00000 0.02305 0.02330 0.77087 A11 2.07526 0.00064 0.00000 0.00428 0.00446 2.07973 A12 2.12014 -0.00120 0.00000 -0.00851 -0.00856 2.11158 A13 2.06400 0.00066 0.00000 0.00542 0.00527 2.06927 A14 2.11073 0.00161 0.00000 0.01362 0.01370 2.12443 A15 1.56754 -0.00237 0.00000 -0.00040 -0.00040 1.56714 A16 2.06392 0.00068 0.00000 0.00551 0.00535 2.06927 A17 2.12029 -0.00123 0.00000 -0.00853 -0.00860 2.11169 A18 1.56744 -0.00240 0.00000 0.00005 0.00005 1.56750 A19 2.07533 0.00065 0.00000 0.00419 0.00439 2.07971 A20 2.11052 0.00161 0.00000 0.01331 0.01338 2.12390 A21 2.10878 0.00028 0.00000 0.00022 -0.00008 2.10871 A22 2.09355 0.00210 0.00000 -0.01108 -0.01114 2.08241 A23 2.21698 0.00169 0.00000 0.01400 0.01419 2.23117 A24 1.62140 -0.00322 0.00000 -0.00694 -0.00703 1.61438 A25 2.00117 -0.00012 0.00000 -0.00191 -0.00209 1.99908 A26 1.23505 -0.00371 0.00000 0.01191 0.01167 1.24673 A27 1.93419 0.00118 0.00000 0.03482 0.03485 1.96904 A28 1.58407 -0.00374 0.00000 0.00469 0.00469 1.58876 A29 1.52792 -0.00295 0.00000 0.00069 0.00058 1.52850 A30 0.74734 0.00569 0.00000 0.02309 0.02334 0.77068 A31 0.82529 0.00351 0.00000 0.02358 0.02372 0.84901 A32 0.79074 0.00264 0.00000 0.01834 0.01850 0.80924 A33 2.07934 -0.00142 0.00000 0.02138 0.02153 2.10087 A34 1.45101 -0.00355 0.00000 0.00214 0.00203 1.45303 A35 1.57418 0.00243 0.00000 0.00016 0.00016 1.57434 A36 1.90444 0.00270 0.00000 0.00739 0.00750 1.91194 A37 0.72148 0.00462 0.00000 0.02020 0.02031 0.74179 A38 1.30860 -0.00348 0.00000 -0.00066 -0.00069 1.30792 A39 2.05308 0.00033 0.00000 0.02244 0.02245 2.07553 A40 1.71959 0.00029 0.00000 -0.00008 -0.00014 1.71944 A41 1.40453 -0.00387 0.00000 0.00499 0.00493 1.40946 A42 1.36185 -0.00385 0.00000 0.00202 0.00191 1.36376 A43 2.30465 0.00496 0.00000 0.01729 0.01745 2.32210 A44 2.01000 -0.00040 0.00000 0.00123 0.00101 2.01101 A45 2.08993 0.00060 0.00000 -0.00776 -0.00787 2.08206 A46 2.09449 0.00089 0.00000 -0.00420 -0.00423 2.09026 A47 1.90548 0.00268 0.00000 0.00764 0.00775 1.91323 A48 0.72193 0.00463 0.00000 0.02006 0.02017 0.74210 A49 0.82532 0.00356 0.00000 0.02365 0.02380 0.84912 A50 1.72201 0.00029 0.00000 0.00017 0.00011 1.72212 A51 2.05177 0.00035 0.00000 0.02194 0.02195 2.07372 A52 1.30801 -0.00350 0.00000 -0.00107 -0.00110 1.30691 A53 0.79082 0.00272 0.00000 0.01846 0.01861 0.80943 A54 2.30592 0.00495 0.00000 0.01743 0.01758 2.32350 A55 1.35936 -0.00384 0.00000 0.00167 0.00157 1.36093 A56 1.40652 -0.00389 0.00000 0.00446 0.00441 1.41093 A57 1.57402 0.00234 0.00000 0.00019 0.00019 1.57421 A58 1.45185 -0.00353 0.00000 0.00176 0.00165 1.45350 A59 2.07981 -0.00137 0.00000 0.02104 0.02118 2.10099 A60 2.09475 0.00086 0.00000 -0.00412 -0.00414 2.09061 A61 2.08953 0.00064 0.00000 -0.00745 -0.00756 2.08197 A62 2.00969 -0.00041 0.00000 0.00110 0.00090 2.01060 D1 2.79478 0.00215 0.00000 -0.03588 -0.03570 2.75909 D2 -0.58348 0.00276 0.00000 -0.02924 -0.02914 -0.61262 D3 0.09355 -0.00374 0.00000 -0.00286 -0.00281 0.09075 D4 2.99848 -0.00313 0.00000 0.00378 0.00375 3.00222 D5 -1.45542 0.00145 0.00000 0.00073 0.00086 -1.45456 D6 1.44951 0.00206 0.00000 0.00737 0.00741 1.45692 D7 -1.94967 -0.00183 0.00000 -0.01239 -0.01240 -1.96207 D8 0.95525 -0.00122 0.00000 -0.00575 -0.00585 0.94940 D9 -2.90686 -0.00060 0.00000 -0.00642 -0.00638 -2.91324 D10 0.00019 -0.00001 0.00000 -0.00010 -0.00010 0.00009 D11 -0.71536 0.00000 0.00000 0.01163 0.01182 -0.70353 D12 -0.00046 0.00001 0.00000 0.00004 0.00004 -0.00042 D13 2.90659 0.00060 0.00000 0.00636 0.00632 2.91291 D14 2.19104 0.00061 0.00000 0.01810 0.01824 2.20929 D15 -2.19231 -0.00061 0.00000 -0.01807 -0.01821 -2.21052 D16 0.71474 -0.00001 0.00000 -0.01175 -0.01194 0.70280 D17 -0.00081 -0.00001 0.00000 -0.00001 -0.00001 -0.00082 D18 2.35741 0.00275 0.00000 -0.00734 -0.00743 2.34998 D19 1.33765 -0.00072 0.00000 -0.01431 -0.01445 1.32320 D20 -2.15153 0.00027 0.00000 -0.01172 -0.01175 -2.16329 D21 -0.05311 0.00105 0.00000 -0.01602 -0.01607 -0.06917 D22 1.95488 -0.00157 0.00000 -0.01105 -0.01114 1.94374 D23 -1.77259 0.00249 0.00000 0.00436 0.00431 -1.76828 D24 -2.79235 -0.00097 0.00000 -0.00261 -0.00271 -2.79506 D25 0.00165 0.00001 0.00000 -0.00001 -0.00001 0.00164 D26 2.10008 0.00080 0.00000 -0.00431 -0.00433 2.09575 D27 -2.17511 -0.00183 0.00000 0.00066 0.00060 -2.17452 D28 0.58237 -0.00274 0.00000 0.02995 0.02985 0.61222 D29 -2.99968 0.00313 0.00000 -0.00407 -0.00402 -3.00370 D30 -0.95789 0.00120 0.00000 0.00535 0.00544 -0.95245 D31 -1.44923 -0.00205 0.00000 -0.00770 -0.00774 -1.45697 D32 -2.79525 -0.00214 0.00000 0.03646 0.03627 -2.75898 D33 -0.09412 0.00374 0.00000 0.00245 0.00240 -0.09172 D34 1.94767 0.00180 0.00000 0.01186 0.01186 1.95953 D35 1.45633 -0.00144 0.00000 -0.00118 -0.00131 1.45502 D36 1.77242 -0.00252 0.00000 -0.00461 -0.00455 1.76786 D37 2.79156 0.00100 0.00000 0.00268 0.00277 2.79434 D38 2.17883 0.00184 0.00000 -0.00093 -0.00088 2.17795 D39 -2.09654 -0.00079 0.00000 0.00440 0.00441 -2.09213 D40 0.00165 0.00001 0.00000 -0.00001 -0.00001 0.00164 D41 -2.35783 -0.00278 0.00000 0.00738 0.00748 -2.35035 D42 -1.33868 0.00074 0.00000 0.01467 0.01481 -1.32387 D43 -1.95142 0.00158 0.00000 0.01106 0.01115 -1.94026 D44 0.05640 -0.00104 0.00000 0.01639 0.01644 0.07284 D45 2.15459 -0.00024 0.00000 0.01198 0.01202 2.16662 D46 0.37424 0.00082 0.00000 0.01157 0.01177 0.38601 D47 0.81446 0.00406 0.00000 0.02415 0.02430 0.83876 D48 0.33176 0.00152 0.00000 0.00926 0.00938 0.34114 D49 -0.00082 -0.00001 0.00000 -0.00001 -0.00001 -0.00083 D50 -1.43601 0.00278 0.00000 -0.00248 -0.00234 -1.43835 D51 2.16796 0.00020 0.00000 0.02279 0.02286 2.19083 D52 -0.00221 0.00002 0.00000 0.00000 0.00000 -0.00221 D53 0.43801 0.00325 0.00000 0.01258 0.01253 0.45054 D54 -0.04469 0.00071 0.00000 -0.00232 -0.00239 -0.04708 D55 -0.37726 -0.00082 0.00000 -0.01159 -0.01178 -0.38905 D56 -1.81246 0.00197 0.00000 -0.01405 -0.01411 -1.82657 D57 1.79152 -0.00061 0.00000 0.01121 0.01109 1.80261 D58 -0.44138 -0.00321 0.00000 -0.01253 -0.01248 -0.45385 D59 -0.00115 0.00003 0.00000 0.00005 0.00005 -0.00110 D60 -0.48386 -0.00251 0.00000 -0.01485 -0.01486 -0.49872 D61 -0.81643 -0.00405 0.00000 -0.02412 -0.02426 -0.84069 D62 -2.25163 -0.00126 0.00000 -0.02658 -0.02658 -2.27821 D63 1.35235 -0.00384 0.00000 -0.00131 -0.00138 1.35097 D64 0.03819 -0.00071 0.00000 0.00235 0.00242 0.04061 D65 0.47841 0.00252 0.00000 0.01493 0.01495 0.49337 D66 -0.00429 -0.00002 0.00000 0.00004 0.00004 -0.00426 D67 -0.33687 -0.00155 0.00000 -0.00924 -0.00936 -0.34622 D68 -1.77206 0.00124 0.00000 -0.01170 -0.01168 -1.78374 D69 1.83191 -0.00134 0.00000 0.01357 0.01352 1.84544 D70 -1.79424 0.00063 0.00000 -0.01151 -0.01139 -1.80563 D71 -1.35402 0.00386 0.00000 0.00107 0.00114 -1.35288 D72 -1.83672 0.00132 0.00000 -0.01383 -0.01378 -1.85050 D73 -2.16930 -0.00021 0.00000 -0.02310 -0.02317 -2.19247 D74 2.67870 0.00258 0.00000 -0.02556 -0.02550 2.65320 D75 -0.00052 0.00000 0.00000 -0.00030 -0.00029 -0.00081 D76 1.80857 -0.00194 0.00000 0.01446 0.01452 1.82309 D77 2.24879 0.00130 0.00000 0.02704 0.02705 2.27584 D78 1.76609 -0.00124 0.00000 0.01214 0.01213 1.77822 D79 1.43351 -0.00278 0.00000 0.00287 0.00274 1.43625 D80 -0.00168 0.00001 0.00000 0.00041 0.00041 -0.00127 D81 -2.68089 -0.00256 0.00000 0.02568 0.02561 -2.65528 Item Value Threshold Converged? Maximum Force 0.022607 0.000450 NO RMS Force 0.004977 0.000300 NO Maximum Displacement 0.061555 0.001800 NO RMS Displacement 0.014765 0.001200 NO Predicted change in Energy=-3.075104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400470 1.414044 0.490237 2 1 0 -0.111139 1.045954 1.471999 3 1 0 -0.331711 2.493724 0.374226 4 6 0 -1.282561 0.702719 -0.301310 5 1 0 -1.832107 1.224927 -1.087364 6 6 0 -1.283218 -0.701285 -0.301050 7 1 0 -1.833564 -1.223254 -1.086653 8 6 0 -0.401960 -1.413244 0.490752 9 1 0 -0.112148 -1.044820 1.472278 10 1 0 -0.335585 -2.493167 0.375742 11 6 0 1.496634 -0.693397 -0.222951 12 1 0 2.026793 -1.227661 0.563898 13 1 0 1.396869 -1.231092 -1.161271 14 6 0 1.497554 0.691266 -0.220927 15 1 0 1.399717 1.232162 -1.157606 16 1 0 2.027819 1.222449 0.567959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087685 0.000000 3 H 1.088070 1.830245 0.000000 4 C 1.382250 2.152828 2.137326 0.000000 5 H 2.138732 3.089353 2.448934 1.092054 0.000000 6 C 2.424871 2.751421 3.401389 1.404005 2.151711 7 H 3.390529 3.829198 4.266809 2.151684 2.448182 8 C 2.827289 2.663659 3.909337 2.424897 3.390534 9 H 2.663371 2.090775 3.711498 2.751250 3.829069 10 H 3.909427 3.711811 4.986893 3.401302 4.266671 11 C 2.923858 2.912582 3.722527 3.111142 3.937980 12 H 3.588263 3.250343 4.409901 3.927693 4.861374 13 H 3.599258 3.793830 4.384062 3.414456 4.057558 14 C 2.151896 2.362138 2.636148 2.781300 3.481688 15 H 2.447273 3.038451 2.633609 2.864990 3.232595 16 H 2.437075 2.328858 2.687203 3.461844 4.199896 6 7 8 9 10 6 C 0.000000 7 H 1.092019 0.000000 8 C 1.382191 2.138643 0.000000 9 H 2.152699 3.089213 1.087713 0.000000 10 H 2.137030 2.448514 1.088056 1.830307 0.000000 11 C 2.780960 3.480941 2.152257 2.363361 2.637164 12 H 3.461413 4.198416 2.436930 2.331019 2.686585 13 H 2.864184 3.231305 2.449112 3.040956 2.637545 14 C 3.110999 3.938428 2.922944 2.910683 3.722503 15 H 3.416146 4.060568 3.600180 3.792977 4.386400 16 H 3.926691 4.861017 3.585619 3.246192 4.407769 11 12 13 14 15 11 C 0.000000 12 H 1.088870 0.000000 13 H 1.086055 1.836580 0.000000 14 C 1.384664 2.139702 2.142393 0.000000 15 H 2.142604 3.067170 2.463258 1.086052 0.000000 16 H 2.139664 2.450113 3.067279 1.088888 1.836351 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395939 1.413740 0.496933 2 1 0 -0.092424 1.046072 1.474561 3 1 0 -0.329853 2.493467 0.379814 4 6 0 -1.288442 0.701459 -0.281983 5 1 0 -1.849530 1.223026 -1.060269 6 6 0 -1.287761 -0.702546 -0.281521 7 1 0 -1.848648 -1.225155 -1.059204 8 6 0 -0.394732 -1.413549 0.497855 9 1 0 -0.091440 -1.044702 1.475140 10 1 0 -0.328960 -2.493426 0.382067 11 6 0 1.492909 -0.692006 -0.242685 12 1 0 2.034634 -1.225649 0.536672 13 1 0 1.380416 -1.229937 -1.179430 14 6 0 1.492540 0.692657 -0.240864 15 1 0 1.380971 1.233319 -1.176142 16 1 0 2.033386 1.224461 0.540383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4084051 3.7198115 2.3897083 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7688951695 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.113861141497 A.U. after 14 cycles Convg = 0.1971D-08 -V/T = 1.0053 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 -0.012656329 -0.004365722 -0.004061990 2 1 0.004089470 -0.003479209 0.007919725 3 1 0.003798718 0.007430809 -0.002542763 4 6 0.012057129 -0.003009794 0.003143954 5 1 -0.005329290 0.002525309 -0.003937268 6 6 0.011971982 0.003058560 0.003146442 7 1 -0.005340885 -0.002529946 -0.003963353 8 6 -0.012643846 0.004347666 -0.004036022 9 1 0.004150124 0.003469335 0.007874708 10 1 0.003849177 -0.007450883 -0.002544731 11 6 0.001921159 0.015882297 -0.000522767 12 1 0.000535141 -0.005152525 0.007152793 13 1 -0.004495298 -0.005512087 -0.007082210 14 6 0.002009632 -0.015835765 -0.000610125 15 1 -0.004474240 0.005506344 -0.007107530 16 1 0.000557355 0.005115611 0.007171136 ------------------------------------------------------------------- Cartesian Forces: Max 0.015882297 RMS 0.006492397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007562502 RMS 0.001995342 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 --- -0.02959 0.00879 0.01837 0.02397 0.02678 Eigenvalues --- 0.03064 0.03693 0.04323 0.04496 0.04783 Eigenvalues --- 0.05073 0.05298 0.05400 0.05632 0.05851 Eigenvalues --- 0.05943 0.06251 0.06758 0.07592 0.08353 Eigenvalues --- 0.09203 0.09650 0.09973 0.11841 0.12786 Eigenvalues --- 0.13199 0.13258 0.16774 0.27324 0.27549 Eigenvalues --- 0.30019 0.30241 0.30652 0.30992 0.31793 Eigenvalues --- 0.32029 0.36670 0.36767 0.38337 0.39576 Eigenvalues --- 0.42848 0.48894 Eigenvectors required to have negative eigenvalues: R4 R17 R8 R21 R6 1 0.35086 0.34918 0.25465 0.25429 0.22344 R11 R18 R14 R5 R19 1 0.22168 0.22149 0.22093 0.21265 0.21070 RFO step: Lambda0=2.701864541D-04 Lambda=-3.10246914D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01026720 RMS(Int)= 0.00010328 Iteration 2 RMS(Cart)= 0.00007068 RMS(Int)= 0.00005444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05543 0.00679 0.00000 0.02349 0.02347 2.07890 R2 2.05615 0.00591 0.00000 0.01892 0.01893 2.07508 R3 2.61207 -0.00251 0.00000 -0.00653 -0.00653 2.60554 R4 4.06649 -0.00020 0.00000 -0.03071 -0.03073 4.03577 R5 4.62468 0.00106 0.00000 -0.02496 -0.02492 4.59975 R6 4.60541 0.00147 0.00000 -0.03217 -0.03218 4.57322 R7 4.46379 0.00079 0.00000 -0.00906 -0.00899 4.45480 R8 4.98160 0.00141 0.00000 -0.03442 -0.03447 4.94713 R9 2.06368 0.00672 0.00000 0.01642 0.01642 2.08010 R10 2.65319 -0.00156 0.00000 -0.01810 -0.01807 2.63512 R11 5.25590 -0.00290 0.00000 -0.06839 -0.06839 5.18751 R12 2.06362 0.00675 0.00000 0.01649 0.01649 2.08011 R13 2.61196 -0.00246 0.00000 -0.00628 -0.00629 2.60567 R14 5.25525 -0.00288 0.00000 -0.06913 -0.06913 5.18613 R15 2.05548 0.00679 0.00000 0.02345 0.02343 2.07891 R16 2.05613 0.00593 0.00000 0.01895 0.01895 2.07508 R17 4.06718 -0.00020 0.00000 -0.03321 -0.03323 4.03395 R18 4.60513 0.00145 0.00000 -0.03368 -0.03369 4.57145 R19 4.62815 0.00104 0.00000 -0.02661 -0.02656 4.60159 R20 4.46611 0.00075 0.00000 -0.01066 -0.01058 4.45552 R21 4.98352 0.00139 0.00000 -0.03708 -0.03713 4.94639 R22 2.05767 0.00631 0.00000 0.02120 0.02116 2.07882 R23 2.05235 0.00756 0.00000 0.02244 0.02240 2.07474 R24 2.61664 -0.00455 0.00000 -0.00373 -0.00376 2.61288 R25 2.05234 0.00756 0.00000 0.02245 0.02242 2.07476 R26 2.05770 0.00630 0.00000 0.02123 0.02120 2.07890 A1 1.99900 -0.00050 0.00000 0.00484 0.00473 2.00373 A2 2.10887 0.00013 0.00000 0.00394 0.00389 2.11276 A3 1.96811 0.00072 0.00000 0.01265 0.01264 1.98075 A4 1.24460 -0.00147 0.00000 0.00041 0.00035 1.24495 A5 2.08279 0.00153 0.00000 0.00334 0.00309 2.08588 A6 1.52625 -0.00191 0.00000 -0.01661 -0.01655 1.50970 A7 1.58924 -0.00240 0.00000 -0.01350 -0.01353 1.57571 A8 1.61640 -0.00116 0.00000 -0.02245 -0.02242 1.59398 A9 2.23148 0.00085 0.00000 -0.00968 -0.00961 2.22188 A10 0.77087 0.00243 0.00000 0.01358 0.01366 0.78453 A11 2.07973 0.00023 0.00000 0.00488 0.00465 2.08437 A12 2.11158 0.00028 0.00000 0.00298 0.00292 2.11450 A13 2.06927 -0.00030 0.00000 -0.00163 -0.00178 2.06750 A14 2.12443 0.00070 0.00000 0.01490 0.01491 2.13934 A15 1.56714 -0.00028 0.00000 0.00103 0.00104 1.56818 A16 2.06927 -0.00029 0.00000 -0.00167 -0.00183 2.06744 A17 2.11169 0.00027 0.00000 0.00296 0.00290 2.11459 A18 1.56750 -0.00029 0.00000 0.00162 0.00163 1.56913 A19 2.07971 0.00022 0.00000 0.00487 0.00465 2.08437 A20 2.12390 0.00070 0.00000 0.01466 0.01467 2.13857 A21 2.10871 0.00014 0.00000 0.00388 0.00384 2.11255 A22 2.08241 0.00156 0.00000 0.00323 0.00299 2.08540 A23 2.23117 0.00085 0.00000 -0.00891 -0.00883 2.22234 A24 1.61438 -0.00116 0.00000 -0.02186 -0.02183 1.59255 A25 1.99908 -0.00051 0.00000 0.00468 0.00459 2.00367 A26 1.24673 -0.00148 0.00000 0.00060 0.00054 1.24726 A27 1.96904 0.00070 0.00000 0.01312 0.01311 1.98215 A28 1.58876 -0.00242 0.00000 -0.01380 -0.01383 1.57492 A29 1.52850 -0.00192 0.00000 -0.01698 -0.01692 1.51158 A30 0.77068 0.00243 0.00000 0.01382 0.01389 0.78458 A31 0.84901 0.00117 0.00000 0.01387 0.01389 0.86290 A32 0.80924 0.00114 0.00000 0.01221 0.01228 0.82152 A33 2.10087 -0.00085 0.00000 0.00080 0.00082 2.10169 A34 1.45303 -0.00116 0.00000 -0.00872 -0.00873 1.44431 A35 1.57434 0.00029 0.00000 -0.00134 -0.00135 1.57299 A36 1.91194 0.00024 0.00000 0.00180 0.00179 1.91373 A37 0.74179 0.00214 0.00000 0.01413 0.01417 0.75596 A38 1.30792 -0.00137 0.00000 -0.01025 -0.01020 1.29772 A39 2.07553 0.00025 0.00000 0.00307 0.00310 2.07863 A40 1.71944 -0.00049 0.00000 -0.00292 -0.00296 1.71648 A41 1.40946 -0.00177 0.00000 -0.00994 -0.00998 1.39949 A42 1.36376 -0.00166 0.00000 -0.01008 -0.01006 1.35370 A43 2.32210 0.00154 0.00000 0.01017 0.01022 2.33233 A44 2.01101 -0.00034 0.00000 -0.00033 -0.00037 2.01064 A45 2.08206 0.00081 0.00000 0.00230 0.00232 2.08438 A46 2.09026 0.00031 0.00000 0.00247 0.00244 2.09270 A47 1.91323 0.00022 0.00000 0.00179 0.00177 1.91500 A48 0.74210 0.00213 0.00000 0.01380 0.01383 0.75593 A49 0.84912 0.00116 0.00000 0.01367 0.01368 0.86280 A50 1.72212 -0.00051 0.00000 -0.00291 -0.00295 1.71918 A51 2.07372 0.00026 0.00000 0.00261 0.00263 2.07635 A52 1.30691 -0.00137 0.00000 -0.01049 -0.01044 1.29647 A53 0.80943 0.00112 0.00000 0.01193 0.01199 0.82142 A54 2.32350 0.00152 0.00000 0.00988 0.00993 2.33343 A55 1.36093 -0.00165 0.00000 -0.01019 -0.01017 1.35076 A56 1.41093 -0.00175 0.00000 -0.01022 -0.01025 1.40068 A57 1.57421 0.00028 0.00000 -0.00131 -0.00132 1.57289 A58 1.45350 -0.00116 0.00000 -0.00906 -0.00907 1.44444 A59 2.10099 -0.00085 0.00000 0.00035 0.00037 2.10136 A60 2.09061 0.00031 0.00000 0.00251 0.00248 2.09308 A61 2.08197 0.00080 0.00000 0.00251 0.00252 2.08449 A62 2.01060 -0.00032 0.00000 -0.00022 -0.00026 2.01034 D1 2.75909 0.00048 0.00000 -0.01476 -0.01475 2.74434 D2 -0.61262 0.00148 0.00000 0.01626 0.01635 -0.59628 D3 0.09075 -0.00220 0.00000 -0.04516 -0.04520 0.04555 D4 3.00222 -0.00121 0.00000 -0.01414 -0.01410 2.98812 D5 -1.45456 0.00059 0.00000 -0.01361 -0.01360 -1.46816 D6 1.45692 0.00159 0.00000 0.01741 0.01749 1.47441 D7 -1.96207 -0.00096 0.00000 -0.01686 -0.01697 -1.97905 D8 0.94940 0.00003 0.00000 0.01416 0.01412 0.96352 D9 -2.91324 -0.00105 0.00000 -0.03171 -0.03166 -2.94490 D10 0.00009 -0.00001 0.00000 -0.00035 -0.00036 -0.00027 D11 -0.70353 -0.00051 0.00000 -0.01359 -0.01357 -0.71710 D12 -0.00042 0.00001 0.00000 -0.00004 -0.00004 -0.00046 D13 2.91291 0.00105 0.00000 0.03132 0.03126 2.94417 D14 2.20929 0.00054 0.00000 0.01808 0.01805 2.22734 D15 -2.21052 -0.00053 0.00000 -0.01806 -0.01804 -2.22856 D16 0.70280 0.00051 0.00000 0.01329 0.01326 0.71607 D17 -0.00082 0.00000 0.00000 0.00005 0.00005 -0.00076 D18 2.34998 0.00142 0.00000 0.00010 0.00011 2.35009 D19 1.32320 -0.00050 0.00000 -0.00662 -0.00661 1.31658 D20 -2.16329 0.00028 0.00000 -0.00502 -0.00499 -2.16827 D21 -0.06917 0.00063 0.00000 -0.00173 -0.00169 -0.07086 D22 1.94374 -0.00056 0.00000 -0.00730 -0.00730 1.93645 D23 -1.76828 0.00113 0.00000 0.00499 0.00498 -1.76331 D24 -2.79506 -0.00079 0.00000 -0.00172 -0.00175 -2.79681 D25 0.00164 -0.00001 0.00000 -0.00012 -0.00012 0.00152 D26 2.09575 0.00034 0.00000 0.00316 0.00318 2.09893 D27 -2.17452 -0.00085 0.00000 -0.00241 -0.00243 -2.17695 D28 0.61222 -0.00148 0.00000 -0.01568 -0.01577 0.59645 D29 -3.00370 0.00124 0.00000 0.01382 0.01378 -2.98992 D30 -0.95245 -0.00002 0.00000 -0.01425 -0.01421 -0.96667 D31 -1.45697 -0.00157 0.00000 -0.01781 -0.01789 -1.47486 D32 -2.75898 -0.00050 0.00000 0.01501 0.01500 -2.74398 D33 -0.09172 0.00222 0.00000 0.04451 0.04455 -0.04717 D34 1.95953 0.00096 0.00000 0.01644 0.01656 1.97609 D35 1.45502 -0.00059 0.00000 0.01288 0.01288 1.46789 D36 1.76786 -0.00112 0.00000 -0.00522 -0.00520 1.76267 D37 2.79434 0.00079 0.00000 0.00174 0.00177 2.79611 D38 2.17795 0.00085 0.00000 0.00209 0.00210 2.18005 D39 -2.09213 -0.00036 0.00000 -0.00335 -0.00337 -2.09550 D40 0.00164 -0.00001 0.00000 -0.00012 -0.00012 0.00152 D41 -2.35035 -0.00141 0.00000 -0.00004 -0.00005 -2.35040 D42 -1.32387 0.00050 0.00000 0.00692 0.00692 -1.31696 D43 -1.94026 0.00056 0.00000 0.00726 0.00725 -1.93301 D44 0.07284 -0.00065 0.00000 0.00182 0.00178 0.07463 D45 2.16662 -0.00030 0.00000 0.00505 0.00503 2.17164 D46 0.38601 -0.00015 0.00000 0.00826 0.00828 0.39428 D47 0.83876 0.00131 0.00000 0.01412 0.01413 0.85289 D48 0.34114 0.00011 0.00000 0.00581 0.00586 0.34699 D49 -0.00083 0.00000 0.00000 0.00006 0.00006 -0.00077 D50 -1.43835 0.00120 0.00000 0.01145 0.01149 -1.42686 D51 2.19083 -0.00051 0.00000 0.00059 0.00061 2.19144 D52 -0.00221 0.00000 0.00000 0.00004 0.00004 -0.00218 D53 0.45054 0.00146 0.00000 0.00590 0.00589 0.45643 D54 -0.04708 0.00027 0.00000 -0.00241 -0.00238 -0.04947 D55 -0.38905 0.00016 0.00000 -0.00817 -0.00818 -0.39723 D56 -1.82657 0.00135 0.00000 0.00323 0.00325 -1.82332 D57 1.80261 -0.00035 0.00000 -0.00763 -0.00763 1.79498 D58 -0.45385 -0.00146 0.00000 -0.00600 -0.00599 -0.45984 D59 -0.00110 0.00000 0.00000 -0.00014 -0.00014 -0.00124 D60 -0.49872 -0.00120 0.00000 -0.00845 -0.00841 -0.50713 D61 -0.84069 -0.00131 0.00000 -0.01420 -0.01421 -0.85490 D62 -2.27821 -0.00011 0.00000 -0.00280 -0.00278 -2.28099 D63 1.35097 -0.00182 0.00000 -0.01367 -0.01365 1.33732 D64 0.04061 -0.00027 0.00000 0.00249 0.00247 0.04308 D65 0.49337 0.00119 0.00000 0.00835 0.00832 0.50168 D66 -0.00426 -0.00001 0.00000 0.00004 0.00005 -0.00421 D67 -0.34622 -0.00011 0.00000 -0.00571 -0.00575 -0.35198 D68 -1.78374 0.00108 0.00000 0.00569 0.00568 -1.77807 D69 1.84544 -0.00063 0.00000 -0.00518 -0.00520 1.84024 D70 -1.80563 0.00035 0.00000 0.00728 0.00727 -1.79836 D71 -1.35288 0.00181 0.00000 0.01314 0.01312 -1.33976 D72 -1.85050 0.00062 0.00000 0.00483 0.00485 -1.84565 D73 -2.19247 0.00051 0.00000 -0.00093 -0.00095 -2.19342 D74 2.65320 0.00170 0.00000 0.01047 0.01048 2.66368 D75 -0.00081 0.00000 0.00000 -0.00039 -0.00039 -0.00120 D76 1.82309 -0.00135 0.00000 -0.00276 -0.00278 1.82031 D77 2.27584 0.00012 0.00000 0.00310 0.00307 2.27891 D78 1.77822 -0.00108 0.00000 -0.00521 -0.00520 1.77302 D79 1.43625 -0.00119 0.00000 -0.01096 -0.01099 1.42525 D80 -0.00127 0.00000 0.00000 0.00044 0.00044 -0.00083 D81 -2.65528 -0.00170 0.00000 -0.01043 -0.01044 -2.66572 Item Value Threshold Converged? Maximum Force 0.007563 0.000450 NO RMS Force 0.001995 0.000300 NO Maximum Displacement 0.045023 0.001800 NO RMS Displacement 0.010268 0.001200 NO Predicted change in Energy=-1.465544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396735 1.411181 0.493850 2 1 0 -0.105735 1.037427 1.486755 3 1 0 -0.315705 2.499158 0.369217 4 6 0 -1.261462 0.698078 -0.309146 5 1 0 -1.827532 1.222675 -1.093999 6 6 0 -1.261928 -0.696366 -0.308925 7 1 0 -1.828727 -1.220785 -1.093378 8 6 0 -0.397465 -1.409936 0.494059 9 1 0 -0.106185 -1.036028 1.486827 10 1 0 -0.318886 -2.498209 0.370452 11 6 0 1.481088 -0.692686 -0.222475 12 1 0 2.013999 -1.234677 0.572758 13 1 0 1.373075 -1.238636 -1.168874 14 6 0 1.482207 0.689988 -0.220573 15 1 0 1.375892 1.239085 -1.165351 16 1 0 2.015022 1.229053 0.576766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100106 0.000000 3 H 1.098086 1.851928 0.000000 4 C 1.378793 2.162435 2.144416 0.000000 5 H 2.145688 3.107924 2.460900 1.100741 0.000000 6 C 2.415525 2.750870 3.400968 1.394444 2.149178 7 H 3.390743 3.837357 4.273920 2.149150 2.443461 8 C 2.821117 2.657092 3.911941 2.415648 3.390820 9 H 2.656925 2.073455 3.713555 2.750874 3.837374 10 H 3.912112 3.713797 4.997368 3.400964 4.273829 11 C 2.909570 2.903922 3.710314 3.076251 3.921114 12 H 3.580283 3.239000 4.405732 3.904093 4.855309 13 H 3.594219 3.797329 4.380503 3.380944 4.038261 14 C 2.135636 2.357380 2.617907 2.745110 3.464246 15 H 2.434085 3.044593 2.608483 2.825139 3.204261 16 H 2.420045 2.315687 2.662430 3.435421 4.190074 6 7 8 9 10 6 C 0.000000 7 H 1.100747 0.000000 8 C 1.378863 2.145750 0.000000 9 H 2.162369 3.107852 1.100109 0.000000 10 H 2.144184 2.460535 1.098086 1.851893 0.000000 11 C 2.744381 3.462981 2.134674 2.357760 2.617515 12 H 3.434945 4.188406 2.419105 2.317361 2.660788 13 H 2.824325 3.202742 2.435057 3.046639 2.611280 14 C 3.075721 3.921113 2.907498 2.901264 3.709157 15 H 3.381942 4.040510 3.593848 3.795620 4.381590 16 H 3.902574 4.854430 3.576478 3.233932 4.402518 11 12 13 14 15 11 C 0.000000 12 H 1.100066 0.000000 13 H 1.097906 1.855824 0.000000 14 C 1.382675 2.148607 2.151923 0.000000 15 H 2.152165 3.089935 2.477725 1.097914 0.000000 16 H 2.148709 2.463733 3.090120 1.100105 1.855682 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396186 -1.409785 0.502913 2 1 0 0.085446 -1.037491 1.490370 3 1 0 0.321668 -2.498024 0.376512 4 6 0 1.272850 -0.693088 -0.283773 5 1 0 1.855347 -1.215236 -1.058169 6 6 0 1.267937 0.701348 -0.283170 7 1 0 1.847111 1.228211 -1.056873 8 6 0 0.386037 1.411313 0.503890 9 1 0 0.077902 1.035950 1.491005 10 1 0 0.305561 2.499318 0.379143 11 6 0 -1.476174 0.687080 -0.247434 12 1 0 -2.025776 1.226747 0.537959 13 1 0 -1.352794 1.233763 -1.191529 14 6 0 -1.471998 -0.695588 -0.245923 15 1 0 -1.346124 -1.243951 -1.188721 16 1 0 -2.017375 -1.236970 0.541287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4071337 3.7868671 2.4252071 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9826738836 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112174680946 A.U. after 16 cycles Convg = 0.9160D-08 -V/T = 1.0052 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 -0.002448983 0.002004675 0.002765147 2 1 0.000618178 0.000259040 0.000614085 3 1 0.002328312 0.000357068 -0.000610495 4 6 0.002333210 0.004760373 -0.002180935 5 1 -0.001426404 0.000380760 -0.000323395 6 6 0.002284399 -0.004764456 -0.002173449 7 1 -0.001417289 -0.000381006 -0.000321377 8 6 -0.002569529 -0.002022726 0.002752620 9 1 0.000658816 -0.000253427 0.000607432 10 1 0.002387119 -0.000373928 -0.000625848 11 6 0.002781603 0.003625156 -0.000857981 12 1 -0.001880206 -0.001051153 0.000760464 13 1 -0.002311885 -0.001091701 -0.000121970 14 6 0.002853359 -0.003522675 -0.000893604 15 1 -0.002307119 0.001056892 -0.000133228 16 1 -0.001883580 0.001017107 0.000742536 ------------------------------------------------------------------- Cartesian Forces: Max 0.004764456 RMS 0.001969289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006171927 RMS 0.000706800 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01553 0.00902 0.01846 0.02019 0.02660 Eigenvalues --- 0.02895 0.03069 0.04324 0.04469 0.04512 Eigenvalues --- 0.04762 0.05057 0.05359 0.05601 0.05825 Eigenvalues --- 0.05914 0.06222 0.06659 0.07572 0.08329 Eigenvalues --- 0.09229 0.09687 0.09939 0.11833 0.12759 Eigenvalues --- 0.13212 0.13274 0.16717 0.27282 0.27414 Eigenvalues --- 0.29648 0.30186 0.30812 0.30975 0.31806 Eigenvalues --- 0.32031 0.36670 0.36726 0.38054 0.39584 Eigenvalues --- 0.42563 0.48935 Eigenvectors required to have negative eigenvalues: R4 R17 R8 R21 R6 1 0.35136 0.34010 0.27286 0.26459 0.23978 R18 R5 R11 R19 R14 1 0.23200 0.22670 0.22225 0.21928 0.21842 RFO step: Lambda0=8.461503746D-05 Lambda=-1.04097355D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01121437 RMS(Int)= 0.00013973 Iteration 2 RMS(Cart)= 0.00008839 RMS(Int)= 0.00008837 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07890 0.00042 0.00000 0.00338 0.00340 2.08230 R2 2.07508 0.00030 0.00000 0.00101 0.00105 2.07613 R3 2.60554 0.00147 0.00000 0.00600 0.00602 2.61156 R4 4.03577 0.00068 0.00000 -0.01481 -0.01475 4.02101 R5 4.59975 -0.00031 0.00000 -0.02897 -0.02897 4.57078 R6 4.57322 -0.00063 0.00000 -0.04074 -0.04073 4.53249 R7 4.45480 0.00038 0.00000 -0.00195 -0.00192 4.45288 R8 4.94713 -0.00001 0.00000 -0.04187 -0.04188 4.90524 R9 2.08010 0.00115 0.00000 0.00479 0.00479 2.08489 R10 2.63512 0.00617 0.00000 0.01698 0.01693 2.65204 R11 5.18751 -0.00040 0.00000 -0.05721 -0.05728 5.13022 R12 2.08011 0.00114 0.00000 0.00478 0.00478 2.08489 R13 2.60567 0.00145 0.00000 0.00609 0.00609 2.61177 R14 5.18613 -0.00040 0.00000 -0.05748 -0.05755 5.12858 R15 2.07891 0.00043 0.00000 0.00344 0.00346 2.08237 R16 2.07508 0.00031 0.00000 0.00104 0.00107 2.07616 R17 4.03395 0.00069 0.00000 -0.01561 -0.01555 4.01840 R18 4.57145 -0.00062 0.00000 -0.04118 -0.04117 4.53027 R19 4.60159 -0.00031 0.00000 -0.02976 -0.02977 4.57182 R20 4.45552 0.00037 0.00000 -0.00305 -0.00302 4.45250 R21 4.94639 -0.00002 0.00000 -0.04337 -0.04338 4.90301 R22 2.07882 0.00044 0.00000 0.00209 0.00206 2.08088 R23 2.07474 0.00090 0.00000 0.00304 0.00304 2.07778 R24 2.61288 0.00014 0.00000 0.00059 0.00064 2.61352 R25 2.07476 0.00088 0.00000 0.00298 0.00299 2.07774 R26 2.07890 0.00041 0.00000 0.00198 0.00194 2.08084 A1 2.00373 -0.00011 0.00000 0.00142 0.00122 2.00496 A2 2.11276 0.00019 0.00000 0.00582 0.00574 2.11850 A3 1.98075 0.00005 0.00000 0.00899 0.00899 1.98974 A4 1.24495 -0.00021 0.00000 0.00224 0.00223 1.24719 A5 2.08588 0.00063 0.00000 0.00874 0.00821 2.09409 A6 1.50970 -0.00054 0.00000 -0.01989 -0.01975 1.48996 A7 1.57571 -0.00071 0.00000 -0.01838 -0.01841 1.55730 A8 1.59398 -0.00103 0.00000 -0.02525 -0.02517 1.56881 A9 2.22188 -0.00077 0.00000 -0.01858 -0.01851 2.20337 A10 0.78453 0.00031 0.00000 0.00707 0.00708 0.79161 A11 2.08437 0.00006 0.00000 0.00083 0.00057 2.08494 A12 2.11450 -0.00009 0.00000 0.00498 0.00494 2.11944 A13 2.06750 0.00005 0.00000 -0.00079 -0.00088 2.06662 A14 2.13934 0.00026 0.00000 0.01357 0.01361 2.15295 A15 1.56818 -0.00057 0.00000 -0.00161 -0.00162 1.56656 A16 2.06744 0.00006 0.00000 -0.00074 -0.00083 2.06662 A17 2.11459 -0.00009 0.00000 0.00491 0.00487 2.11946 A18 1.56913 -0.00059 0.00000 -0.00159 -0.00160 1.56753 A19 2.08437 0.00006 0.00000 0.00080 0.00054 2.08490 A20 2.13857 0.00027 0.00000 0.01346 0.01349 2.15206 A21 2.11255 0.00019 0.00000 0.00577 0.00568 2.11823 A22 2.08540 0.00066 0.00000 0.00910 0.00857 2.09397 A23 2.22234 -0.00077 0.00000 -0.01833 -0.01827 2.20407 A24 1.59255 -0.00103 0.00000 -0.02496 -0.02488 1.56767 A25 2.00367 -0.00012 0.00000 0.00138 0.00118 2.00485 A26 1.24726 -0.00023 0.00000 0.00201 0.00200 1.24926 A27 1.98215 0.00003 0.00000 0.00884 0.00884 1.99099 A28 1.57492 -0.00074 0.00000 -0.01895 -0.01898 1.55595 A29 1.51158 -0.00056 0.00000 -0.02047 -0.02031 1.49126 A30 0.78458 0.00031 0.00000 0.00713 0.00715 0.79172 A31 0.86290 0.00047 0.00000 0.01115 0.01114 0.87404 A32 0.82152 0.00054 0.00000 0.01247 0.01248 0.83399 A33 2.10169 -0.00030 0.00000 -0.00490 -0.00489 2.09680 A34 1.44431 -0.00086 0.00000 -0.01337 -0.01339 1.43092 A35 1.57299 0.00059 0.00000 0.00169 0.00170 1.57469 A36 1.91373 0.00089 0.00000 0.00737 0.00737 1.92110 A37 0.75596 0.00010 0.00000 0.00629 0.00624 0.76219 A38 1.29772 -0.00067 0.00000 -0.01466 -0.01461 1.28311 A39 2.07863 -0.00068 0.00000 -0.00829 -0.00829 2.07033 A40 1.71648 0.00071 0.00000 0.00622 0.00620 1.72268 A41 1.39949 -0.00095 0.00000 -0.01674 -0.01676 1.38273 A42 1.35370 -0.00069 0.00000 -0.01342 -0.01330 1.34040 A43 2.33233 0.00103 0.00000 0.01331 0.01332 2.34564 A44 2.01064 -0.00013 0.00000 -0.00104 -0.00117 2.00948 A45 2.08438 0.00020 0.00000 0.00578 0.00579 2.09017 A46 2.09270 0.00017 0.00000 0.00269 0.00264 2.09534 A47 1.91500 0.00087 0.00000 0.00709 0.00709 1.92208 A48 0.75593 0.00009 0.00000 0.00606 0.00600 0.76193 A49 0.86280 0.00047 0.00000 0.01104 0.01102 0.87382 A50 1.71918 0.00069 0.00000 0.00597 0.00596 1.72513 A51 2.07635 -0.00067 0.00000 -0.00831 -0.00831 2.06804 A52 1.29647 -0.00066 0.00000 -0.01470 -0.01466 1.28182 A53 0.82142 0.00053 0.00000 0.01221 0.01222 0.83364 A54 2.33343 0.00100 0.00000 0.01283 0.01283 2.34626 A55 1.35076 -0.00068 0.00000 -0.01319 -0.01307 1.33769 A56 1.40068 -0.00093 0.00000 -0.01668 -0.01670 1.38398 A57 1.57289 0.00057 0.00000 0.00151 0.00152 1.57441 A58 1.44444 -0.00085 0.00000 -0.01346 -0.01348 1.43096 A59 2.10136 -0.00029 0.00000 -0.00503 -0.00503 2.09633 A60 2.09308 0.00016 0.00000 0.00256 0.00251 2.09560 A61 2.08449 0.00019 0.00000 0.00576 0.00578 2.09027 A62 2.01034 -0.00011 0.00000 -0.00073 -0.00086 2.00948 D1 2.74434 0.00034 0.00000 -0.01443 -0.01437 2.72997 D2 -0.59628 0.00051 0.00000 0.01485 0.01490 -0.58138 D3 0.04555 -0.00146 0.00000 -0.05627 -0.05640 -0.01085 D4 2.98812 -0.00129 0.00000 -0.02698 -0.02714 2.96098 D5 -1.46816 -0.00025 0.00000 -0.01904 -0.01897 -1.48713 D6 1.47441 -0.00008 0.00000 0.01024 0.01030 1.48470 D7 -1.97905 -0.00026 0.00000 -0.01795 -0.01807 -1.99712 D8 0.96352 -0.00009 0.00000 0.01134 0.01119 0.97471 D9 -2.94490 -0.00016 0.00000 -0.02902 -0.02896 -2.97386 D10 -0.00027 0.00000 0.00000 -0.00017 -0.00017 -0.00044 D11 -0.71710 -0.00022 0.00000 -0.01412 -0.01404 -0.73114 D12 -0.00046 0.00001 0.00000 0.00016 0.00016 -0.00029 D13 2.94417 0.00017 0.00000 0.02902 0.02895 2.97312 D14 2.22734 -0.00005 0.00000 0.01506 0.01508 2.24242 D15 -2.22856 0.00006 0.00000 -0.01484 -0.01486 -2.24342 D16 0.71607 0.00022 0.00000 0.01401 0.01393 0.73000 D17 -0.00076 0.00000 0.00000 0.00006 0.00006 -0.00070 D18 2.35009 -0.00009 0.00000 -0.00854 -0.00847 2.34161 D19 1.31658 0.00029 0.00000 -0.00551 -0.00547 1.31111 D20 -2.16827 0.00026 0.00000 -0.00377 -0.00374 -2.17202 D21 -0.07086 0.00040 0.00000 -0.00044 -0.00043 -0.07129 D22 1.93645 -0.00027 0.00000 -0.00988 -0.00986 1.92659 D23 -1.76331 -0.00035 0.00000 -0.00491 -0.00487 -1.76817 D24 -2.79681 0.00002 0.00000 -0.00188 -0.00186 -2.79867 D25 0.00152 -0.00001 0.00000 -0.00013 -0.00013 0.00138 D26 2.09893 0.00014 0.00000 0.00319 0.00318 2.10211 D27 -2.17695 -0.00053 0.00000 -0.00624 -0.00625 -2.18320 D28 0.59645 -0.00052 0.00000 -0.01487 -0.01491 0.58154 D29 -2.98992 0.00132 0.00000 0.02743 0.02759 -2.96233 D30 -0.96667 0.00011 0.00000 -0.01111 -0.01097 -0.97764 D31 -1.47486 0.00009 0.00000 -0.01028 -0.01033 -1.48519 D32 -2.74398 -0.00036 0.00000 0.01409 0.01403 -2.72995 D33 -0.04717 0.00148 0.00000 0.05639 0.05653 0.00936 D34 1.97609 0.00027 0.00000 0.01785 0.01797 1.99406 D35 1.46789 0.00026 0.00000 0.01869 0.01861 1.48650 D36 1.76267 0.00035 0.00000 0.00482 0.00478 1.76745 D37 2.79611 -0.00002 0.00000 0.00196 0.00194 2.79804 D38 2.18005 0.00054 0.00000 0.00618 0.00618 2.18624 D39 -2.09550 -0.00016 0.00000 -0.00356 -0.00355 -2.09904 D40 0.00152 -0.00001 0.00000 -0.00013 -0.00013 0.00138 D41 -2.35040 0.00009 0.00000 0.00849 0.00843 -2.34197 D42 -1.31696 -0.00028 0.00000 0.00563 0.00559 -1.31137 D43 -1.93301 0.00028 0.00000 0.00985 0.00983 -1.92318 D44 0.07463 -0.00042 0.00000 0.00011 0.00010 0.07473 D45 2.17164 -0.00027 0.00000 0.00354 0.00351 2.17516 D46 0.39428 0.00042 0.00000 0.00919 0.00919 0.40348 D47 0.85289 0.00050 0.00000 0.01084 0.01084 0.86372 D48 0.34699 0.00056 0.00000 0.00685 0.00695 0.35394 D49 -0.00077 0.00000 0.00000 0.00005 0.00006 -0.00072 D50 -1.42686 0.00067 0.00000 0.01495 0.01499 -1.41187 D51 2.19144 0.00012 0.00000 -0.00267 -0.00265 2.18879 D52 -0.00218 0.00000 0.00000 0.00009 0.00009 -0.00209 D53 0.45643 0.00008 0.00000 0.00173 0.00174 0.45816 D54 -0.04947 0.00014 0.00000 -0.00226 -0.00216 -0.05162 D55 -0.39723 -0.00042 0.00000 -0.00905 -0.00905 -0.40628 D56 -1.82332 0.00025 0.00000 0.00585 0.00589 -1.81743 D57 1.79498 -0.00030 0.00000 -0.01178 -0.01175 1.78323 D58 -0.45984 -0.00008 0.00000 -0.00171 -0.00171 -0.46156 D59 -0.00124 0.00000 0.00000 -0.00007 -0.00007 -0.00131 D60 -0.50713 0.00005 0.00000 -0.00406 -0.00396 -0.51109 D61 -0.85490 -0.00050 0.00000 -0.01085 -0.01085 -0.86575 D62 -2.28099 0.00017 0.00000 0.00404 0.00409 -2.27690 D63 1.33732 -0.00038 0.00000 -0.01358 -0.01356 1.32376 D64 0.04308 -0.00014 0.00000 0.00241 0.00231 0.04539 D65 0.50168 -0.00006 0.00000 0.00406 0.00396 0.50564 D66 -0.00421 0.00000 0.00000 0.00006 0.00006 -0.00415 D67 -0.35198 -0.00056 0.00000 -0.00673 -0.00683 -0.35880 D68 -1.77807 0.00011 0.00000 0.00817 0.00811 -1.76995 D69 1.84024 -0.00044 0.00000 -0.00946 -0.00953 1.83071 D70 -1.79836 0.00030 0.00000 0.01163 0.01160 -1.78676 D71 -1.33976 0.00038 0.00000 0.01327 0.01325 -1.32651 D72 -1.84565 0.00043 0.00000 0.00928 0.00935 -1.83630 D73 -2.19342 -0.00012 0.00000 0.00249 0.00246 -2.19095 D74 2.66368 0.00055 0.00000 0.01738 0.01740 2.68108 D75 -0.00120 0.00000 0.00000 -0.00024 -0.00024 -0.00144 D76 1.82031 -0.00024 0.00000 -0.00550 -0.00554 1.81477 D77 2.27891 -0.00017 0.00000 -0.00385 -0.00389 2.27502 D78 1.77302 -0.00011 0.00000 -0.00784 -0.00779 1.76523 D79 1.42525 -0.00067 0.00000 -0.01464 -0.01468 1.41058 D80 -0.00083 0.00000 0.00000 0.00026 0.00026 -0.00057 D81 -2.66572 -0.00054 0.00000 -0.01737 -0.01738 -2.68310 Item Value Threshold Converged? Maximum Force 0.006172 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.051217 0.001800 NO RMS Displacement 0.011192 0.001200 NO Predicted change in Energy=-4.973878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393886 1.423152 0.500071 2 1 0 -0.103961 1.051647 1.496126 3 1 0 -0.289211 2.508178 0.363038 4 6 0 -1.243862 0.702616 -0.317380 5 1 0 -1.820589 1.227616 -1.097750 6 6 0 -1.244382 -0.700785 -0.317193 7 1 0 -1.821728 -1.225564 -1.097255 8 6 0 -0.394526 -1.421819 0.500131 9 1 0 -0.104160 -1.050095 1.496014 10 1 0 -0.291783 -2.507161 0.364045 11 6 0 1.467874 -0.692901 -0.222307 12 1 0 1.994810 -1.240959 0.574257 13 1 0 1.349142 -1.242248 -1.167322 14 6 0 1.469179 0.690110 -0.220548 15 1 0 1.352048 1.242313 -1.164073 16 1 0 1.995958 1.235225 0.578107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101907 0.000000 3 H 1.098643 1.854640 0.000000 4 C 1.381976 2.170254 2.152761 0.000000 5 H 2.150988 3.115441 2.473632 1.103275 0.000000 6 C 2.429480 2.767617 3.416505 1.403401 2.158706 7 H 3.406740 3.855131 4.292073 2.158705 2.453180 8 C 2.844971 2.682251 3.933798 2.429593 3.406815 9 H 2.681939 2.101742 3.738875 2.767547 3.855089 10 H 3.933991 3.739251 5.015339 3.416644 4.292161 11 C 2.909581 2.909832 3.698227 3.051232 3.907528 12 H 3.578947 3.242025 4.395156 3.880915 4.842184 13 H 3.594816 3.803606 4.369427 3.350905 4.018987 14 C 2.127829 2.356364 2.595743 2.714798 3.446878 15 H 2.418753 3.038581 2.574532 2.783328 3.173364 16 H 2.398491 2.299156 2.624626 3.403234 4.168283 6 7 8 9 10 6 C 0.000000 7 H 1.103275 0.000000 8 C 1.382087 2.151061 0.000000 9 H 2.170218 3.115425 1.101941 0.000000 10 H 2.152794 2.473584 1.098654 1.854615 0.000000 11 C 2.713927 3.445395 2.126445 2.356163 2.594559 12 H 3.402770 4.166552 2.397317 2.300378 2.622206 13 H 2.782493 3.171688 2.419302 3.040126 2.576378 14 C 3.050794 3.907492 2.907408 2.906939 3.696658 15 H 3.351759 4.020912 3.594120 3.801544 4.369883 16 H 3.879369 4.841182 3.574965 3.236624 4.391473 11 12 13 14 15 11 C 0.000000 12 H 1.101156 0.000000 13 H 1.099515 1.857414 0.000000 14 C 1.383013 2.153377 2.155179 0.000000 15 H 2.155317 3.098641 2.484564 1.099494 0.000000 16 H 2.153417 2.476188 3.098833 1.101134 1.857380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396358 -1.420843 0.510908 2 1 0 0.082142 -1.051593 1.500413 3 1 0 0.301501 -2.506438 0.371255 4 6 0 1.259723 -0.694671 -0.287299 5 1 0 1.856845 -1.215727 -1.054868 6 6 0 1.251500 0.708705 -0.286667 7 1 0 1.842698 1.237412 -1.053591 8 6 0 0.379282 1.424076 0.511859 9 1 0 0.069256 1.050110 1.500953 10 1 0 0.272821 2.508819 0.373866 11 6 0 -1.462090 0.683914 -0.251868 12 1 0 -2.009937 1.228330 0.533001 13 1 0 -1.325885 1.234410 -1.193853 14 6 0 -1.454823 -0.699079 -0.250566 15 1 0 -1.313393 -1.250122 -1.191435 16 1 0 -1.995751 -1.247816 0.536060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3494497 3.8466776 2.4394609 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0192656614 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111765351519 A.U. after 12 cycles Convg = 0.4127D-08 -V/T = 1.0052 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 -0.002674057 -0.002783956 -0.000743698 2 1 -0.000670771 0.000383483 -0.000616508 3 1 0.000461248 -0.000188403 -0.000112198 4 6 0.001173358 -0.002656330 0.001482661 5 1 0.000661953 -0.000976036 0.000481483 6 6 0.001176739 0.002612071 0.001491943 7 1 0.000663246 0.000975425 0.000487319 8 6 -0.002776248 0.002794404 -0.000749468 9 1 -0.000662613 -0.000388966 -0.000621078 10 1 0.000478650 0.000189352 -0.000129919 11 6 0.003264957 0.002676684 -0.000716525 12 1 -0.000977648 -0.000012447 -0.000128190 13 1 -0.001210982 -0.000078896 0.000381170 14 6 0.003272462 -0.002620226 -0.000741614 15 1 -0.001208356 0.000066490 0.000369134 16 1 -0.000971936 0.000007351 -0.000134513 ------------------------------------------------------------------- Cartesian Forces: Max 0.003272462 RMS 0.001443091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005403555 RMS 0.000644843 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01283 0.00927 0.01407 0.01859 0.02649 Eigenvalues --- 0.02658 0.03068 0.04324 0.04408 0.04440 Eigenvalues --- 0.04736 0.05064 0.05308 0.05565 0.05818 Eigenvalues --- 0.05877 0.06231 0.06687 0.07568 0.08305 Eigenvalues --- 0.09259 0.09723 0.09901 0.11822 0.12738 Eigenvalues --- 0.13274 0.13342 0.16644 0.27288 0.27490 Eigenvalues --- 0.29743 0.30198 0.30869 0.31076 0.31876 Eigenvalues --- 0.32105 0.36670 0.36767 0.38270 0.39658 Eigenvalues --- 0.42572 0.49241 Eigenvectors required to have negative eigenvalues: R4 R17 R8 R21 R6 1 0.35393 0.33941 0.27599 0.26493 0.23754 R5 R18 R19 R11 R14 1 0.22872 0.22773 0.21945 0.20616 0.20136 RFO step: Lambda0=4.066649586D-05 Lambda=-2.89611936D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00583295 RMS(Int)= 0.00002151 Iteration 2 RMS(Cart)= 0.00001269 RMS(Int)= 0.00001245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08230 -0.00059 0.00000 -0.00203 -0.00200 2.08030 R2 2.07613 0.00021 0.00000 -0.00042 -0.00041 2.07572 R3 2.61156 -0.00252 0.00000 -0.00695 -0.00695 2.60461 R4 4.02101 0.00038 0.00000 -0.01655 -0.01654 4.00447 R5 4.57078 0.00014 0.00000 -0.02234 -0.02233 4.54845 R6 4.53249 0.00024 0.00000 -0.02450 -0.02449 4.50800 R7 4.45288 0.00017 0.00000 0.00073 0.00070 4.45359 R8 4.90524 -0.00036 0.00000 -0.03267 -0.03268 4.87256 R9 2.08489 -0.00115 0.00000 -0.00381 -0.00381 2.08108 R10 2.65204 -0.00540 0.00000 -0.01829 -0.01829 2.63375 R11 5.13022 -0.00029 0.00000 -0.02480 -0.02480 5.10542 R12 2.08489 -0.00116 0.00000 -0.00381 -0.00381 2.08108 R13 2.61177 -0.00256 0.00000 -0.00702 -0.00702 2.60474 R14 5.12858 -0.00029 0.00000 -0.02447 -0.02447 5.10411 R15 2.08237 -0.00059 0.00000 -0.00201 -0.00198 2.08039 R16 2.07616 0.00020 0.00000 -0.00042 -0.00041 2.07575 R17 4.01840 0.00041 0.00000 -0.01538 -0.01538 4.00302 R18 4.53027 0.00025 0.00000 -0.02371 -0.02369 4.50658 R19 4.57182 0.00013 0.00000 -0.02180 -0.02180 4.55002 R20 4.45250 0.00017 0.00000 0.00105 0.00102 4.45352 R21 4.90301 -0.00036 0.00000 -0.03219 -0.03221 4.87080 R22 2.08088 -0.00070 0.00000 -0.00229 -0.00229 2.07859 R23 2.07778 -0.00026 0.00000 -0.00099 -0.00099 2.07680 R24 2.61352 -0.00336 0.00000 -0.00587 -0.00587 2.60764 R25 2.07774 -0.00026 0.00000 -0.00099 -0.00099 2.07675 R26 2.08084 -0.00070 0.00000 -0.00233 -0.00234 2.07850 A1 2.00496 -0.00038 0.00000 -0.00081 -0.00079 2.00416 A2 2.11850 0.00026 0.00000 0.00288 0.00288 2.12139 A3 1.98974 -0.00004 0.00000 0.01116 0.01117 2.00091 A4 1.24719 0.00008 0.00000 0.00672 0.00672 1.25390 A5 2.09409 0.00009 0.00000 -0.00002 -0.00007 2.09402 A6 1.48996 -0.00032 0.00000 -0.01028 -0.01026 1.47969 A7 1.55730 -0.00045 0.00000 -0.01039 -0.01039 1.54691 A8 1.56881 0.00039 0.00000 -0.00661 -0.00663 1.56218 A9 2.20337 0.00029 0.00000 -0.00055 -0.00056 2.20281 A10 0.79161 -0.00021 0.00000 0.00451 0.00452 0.79613 A11 2.08494 0.00012 0.00000 0.00417 0.00415 2.08909 A12 2.11944 0.00008 0.00000 -0.00115 -0.00115 2.11829 A13 2.06662 -0.00018 0.00000 -0.00163 -0.00165 2.06497 A14 2.15295 -0.00013 0.00000 0.00456 0.00455 2.15749 A15 1.56656 0.00021 0.00000 0.00141 0.00142 1.56798 A16 2.06662 -0.00017 0.00000 -0.00160 -0.00161 2.06501 A17 2.11946 0.00007 0.00000 -0.00122 -0.00122 2.11825 A18 1.56753 0.00019 0.00000 0.00097 0.00098 1.56850 A19 2.08490 0.00013 0.00000 0.00418 0.00416 2.08906 A20 2.15206 -0.00012 0.00000 0.00462 0.00461 2.15667 A21 2.11823 0.00027 0.00000 0.00293 0.00294 2.12117 A22 2.09397 0.00009 0.00000 0.00029 0.00023 2.09420 A23 2.20407 0.00029 0.00000 -0.00095 -0.00096 2.20311 A24 1.56767 0.00039 0.00000 -0.00678 -0.00679 1.56088 A25 2.00485 -0.00038 0.00000 -0.00077 -0.00075 2.00409 A26 1.24926 0.00007 0.00000 0.00640 0.00640 1.25566 A27 1.99099 -0.00005 0.00000 0.01070 0.01071 2.00170 A28 1.55595 -0.00046 0.00000 -0.01070 -0.01071 1.54524 A29 1.49126 -0.00032 0.00000 -0.01063 -0.01061 1.48066 A30 0.79172 -0.00021 0.00000 0.00435 0.00436 0.79609 A31 0.87404 -0.00056 0.00000 0.00201 0.00200 0.87604 A32 0.83399 -0.00039 0.00000 0.00355 0.00356 0.83755 A33 2.09680 -0.00046 0.00000 -0.00309 -0.00308 2.09372 A34 1.43092 0.00003 0.00000 -0.00748 -0.00748 1.42344 A35 1.57469 -0.00019 0.00000 -0.00109 -0.00110 1.57359 A36 1.92110 -0.00061 0.00000 -0.00172 -0.00173 1.91937 A37 0.76219 -0.00015 0.00000 0.00285 0.00285 0.76504 A38 1.28311 0.00013 0.00000 -0.00427 -0.00426 1.27884 A39 2.07033 -0.00024 0.00000 -0.00427 -0.00428 2.06605 A40 1.72268 -0.00031 0.00000 -0.00132 -0.00131 1.72137 A41 1.38273 -0.00003 0.00000 -0.00601 -0.00601 1.37671 A42 1.34040 -0.00003 0.00000 -0.00543 -0.00541 1.33499 A43 2.34564 -0.00048 0.00000 0.00220 0.00220 2.34785 A44 2.00948 0.00006 0.00000 0.00315 0.00311 2.01259 A45 2.09017 0.00025 0.00000 0.00225 0.00224 2.09242 A46 2.09534 -0.00006 0.00000 -0.00049 -0.00051 2.09483 A47 1.92208 -0.00062 0.00000 -0.00198 -0.00199 1.92009 A48 0.76193 -0.00014 0.00000 0.00291 0.00291 0.76484 A49 0.87382 -0.00055 0.00000 0.00207 0.00206 0.87588 A50 1.72513 -0.00033 0.00000 -0.00163 -0.00163 1.72351 A51 2.06804 -0.00022 0.00000 -0.00391 -0.00393 2.06411 A52 1.28182 0.00013 0.00000 -0.00416 -0.00415 1.27767 A53 0.83364 -0.00038 0.00000 0.00355 0.00356 0.83721 A54 2.34626 -0.00049 0.00000 0.00195 0.00195 2.34821 A55 1.33769 -0.00002 0.00000 -0.00513 -0.00511 1.33258 A56 1.38398 -0.00003 0.00000 -0.00584 -0.00585 1.37814 A57 1.57441 -0.00021 0.00000 -0.00129 -0.00130 1.57311 A58 1.43096 0.00004 0.00000 -0.00735 -0.00736 1.42360 A59 2.09633 -0.00044 0.00000 -0.00291 -0.00291 2.09342 A60 2.09560 -0.00006 0.00000 -0.00062 -0.00064 2.09495 A61 2.09027 0.00026 0.00000 0.00214 0.00213 2.09240 A62 2.00948 0.00007 0.00000 0.00334 0.00330 2.01278 D1 2.72997 -0.00018 0.00000 -0.01265 -0.01268 2.71730 D2 -0.58138 -0.00004 0.00000 -0.00321 -0.00322 -0.58460 D3 -0.01085 -0.00002 0.00000 -0.01844 -0.01845 -0.02930 D4 2.96098 0.00012 0.00000 -0.00899 -0.00899 2.95199 D5 -1.48713 0.00012 0.00000 -0.00272 -0.00274 -1.48987 D6 1.48470 0.00027 0.00000 0.00673 0.00672 1.49142 D7 -1.99712 0.00030 0.00000 -0.00164 -0.00165 -1.99877 D8 0.97471 0.00044 0.00000 0.00781 0.00781 0.98252 D9 -2.97386 -0.00017 0.00000 -0.00967 -0.00965 -2.98350 D10 -0.00044 0.00000 0.00000 0.00012 0.00012 -0.00032 D11 -0.73114 -0.00026 0.00000 -0.00407 -0.00406 -0.73520 D12 -0.00029 0.00000 0.00000 0.00023 0.00023 -0.00006 D13 2.97312 0.00017 0.00000 0.01001 0.01000 2.98312 D14 2.24242 -0.00009 0.00000 0.00583 0.00582 2.24824 D15 -2.24342 0.00009 0.00000 -0.00558 -0.00556 -2.24898 D16 0.73000 0.00026 0.00000 0.00421 0.00420 0.73420 D17 -0.00070 0.00000 0.00000 0.00002 0.00002 -0.00068 D18 2.34161 0.00028 0.00000 0.00025 0.00024 2.34185 D19 1.31111 0.00001 0.00000 -0.00120 -0.00119 1.30992 D20 -2.17202 0.00012 0.00000 -0.00113 -0.00112 -2.17314 D21 -0.07129 0.00009 0.00000 -0.00098 -0.00096 -0.07225 D22 1.92659 0.00014 0.00000 -0.00163 -0.00162 1.92497 D23 -1.76817 0.00016 0.00000 0.00133 0.00132 -1.76686 D24 -2.79867 -0.00011 0.00000 -0.00012 -0.00012 -2.79879 D25 0.00138 0.00000 0.00000 -0.00005 -0.00005 0.00133 D26 2.10211 -0.00003 0.00000 0.00010 0.00011 2.10222 D27 -2.18320 0.00002 0.00000 -0.00055 -0.00055 -2.18374 D28 0.58154 0.00003 0.00000 0.00286 0.00287 0.58441 D29 -2.96233 -0.00010 0.00000 0.00981 0.00981 -2.95252 D30 -0.97764 -0.00044 0.00000 -0.00753 -0.00753 -0.98516 D31 -1.48519 -0.00026 0.00000 -0.00642 -0.00641 -1.49160 D32 -2.72995 0.00018 0.00000 0.01220 0.01222 -2.71774 D33 0.00936 0.00004 0.00000 0.01915 0.01916 0.02852 D34 1.99406 -0.00030 0.00000 0.00180 0.00182 1.99587 D35 1.48650 -0.00012 0.00000 0.00292 0.00293 1.48944 D36 1.76745 -0.00016 0.00000 -0.00117 -0.00116 1.76628 D37 2.79804 0.00011 0.00000 0.00022 0.00022 2.79826 D38 2.18624 -0.00001 0.00000 0.00066 0.00065 2.18689 D39 -2.09904 0.00003 0.00000 -0.00031 -0.00032 -2.09936 D40 0.00138 0.00000 0.00000 -0.00005 -0.00005 0.00133 D41 -2.34197 -0.00028 0.00000 -0.00037 -0.00036 -2.34233 D42 -1.31137 -0.00001 0.00000 0.00103 0.00102 -1.31035 D43 -1.92318 -0.00013 0.00000 0.00146 0.00145 -1.92172 D44 0.07473 -0.00009 0.00000 0.00049 0.00048 0.07521 D45 2.17516 -0.00012 0.00000 0.00076 0.00075 2.17591 D46 0.40348 -0.00045 0.00000 0.00262 0.00262 0.40609 D47 0.86372 -0.00056 0.00000 0.00208 0.00208 0.86580 D48 0.35394 -0.00042 0.00000 0.00186 0.00187 0.35580 D49 -0.00072 0.00000 0.00000 0.00003 0.00003 -0.00069 D50 -1.41187 0.00007 0.00000 0.00925 0.00926 -1.40261 D51 2.18879 -0.00059 0.00000 -0.00357 -0.00357 2.18522 D52 -0.00209 0.00000 0.00000 0.00010 0.00010 -0.00199 D53 0.45816 -0.00011 0.00000 -0.00043 -0.00044 0.45772 D54 -0.05162 0.00003 0.00000 -0.00066 -0.00065 -0.05227 D55 -0.40628 0.00045 0.00000 -0.00249 -0.00249 -0.40877 D56 -1.81743 0.00052 0.00000 0.00673 0.00674 -1.81069 D57 1.78323 -0.00013 0.00000 -0.00609 -0.00609 1.77714 D58 -0.46156 0.00012 0.00000 0.00062 0.00063 -0.46093 D59 -0.00131 0.00000 0.00000 0.00009 0.00009 -0.00122 D60 -0.51109 0.00015 0.00000 -0.00014 -0.00012 -0.51122 D61 -0.86575 0.00057 0.00000 -0.00197 -0.00196 -0.86771 D62 -2.27690 0.00064 0.00000 0.00726 0.00727 -2.26964 D63 1.32376 -0.00002 0.00000 -0.00556 -0.00556 1.31820 D64 0.04539 -0.00003 0.00000 0.00089 0.00088 0.04627 D65 0.50564 -0.00015 0.00000 0.00036 0.00034 0.50598 D66 -0.00415 0.00000 0.00000 0.00013 0.00013 -0.00402 D67 -0.35880 0.00042 0.00000 -0.00170 -0.00171 -0.36051 D68 -1.76995 0.00049 0.00000 0.00753 0.00752 -1.76244 D69 1.83071 -0.00017 0.00000 -0.00529 -0.00531 1.82540 D70 -1.78676 0.00014 0.00000 0.00624 0.00624 -1.78052 D71 -1.32651 0.00002 0.00000 0.00570 0.00570 -1.32081 D72 -1.83630 0.00017 0.00000 0.00548 0.00549 -1.83081 D73 -2.19095 0.00059 0.00000 0.00365 0.00365 -2.18730 D74 2.68108 0.00066 0.00000 0.01287 0.01288 2.69396 D75 -0.00144 0.00000 0.00000 0.00005 0.00005 -0.00139 D76 1.81477 -0.00052 0.00000 -0.00664 -0.00665 1.80812 D77 2.27502 -0.00063 0.00000 -0.00718 -0.00719 2.26783 D78 1.76523 -0.00049 0.00000 -0.00740 -0.00740 1.75784 D79 1.41058 -0.00007 0.00000 -0.00923 -0.00924 1.40134 D80 -0.00057 0.00000 0.00000 -0.00001 -0.00001 -0.00058 D81 -2.68310 -0.00065 0.00000 -0.01283 -0.01284 -2.69593 Item Value Threshold Converged? Maximum Force 0.005404 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.023152 0.001800 NO RMS Displacement 0.005837 0.001200 NO Predicted change in Energy=-1.255877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390631 1.414867 0.500609 2 1 0 -0.106871 1.046662 1.498492 3 1 0 -0.277854 2.498333 0.359468 4 6 0 -1.234997 0.697717 -0.319421 5 1 0 -1.814946 1.220242 -1.096209 6 6 0 -1.235715 -0.696005 -0.319230 7 1 0 -1.816239 -1.218183 -1.095824 8 6 0 -0.391757 -1.413786 0.500790 9 1 0 -0.107293 -1.045267 1.498408 10 1 0 -0.280356 -2.497507 0.360409 11 6 0 1.463521 -0.691185 -0.222411 12 1 0 1.985591 -1.240745 0.574645 13 1 0 1.336891 -1.239830 -1.166201 14 6 0 1.464859 0.688719 -0.220737 15 1 0 1.339856 1.240000 -1.163177 16 1 0 1.986863 1.235292 0.578348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100847 0.000000 3 H 1.098425 1.853095 0.000000 4 C 1.378299 2.167772 2.149240 0.000000 5 H 2.148577 3.111290 2.472886 1.101260 0.000000 6 C 2.417040 2.759581 3.403222 1.393722 2.147372 7 H 3.393215 3.844728 4.277499 2.147398 2.438426 8 C 2.828654 2.670276 3.916328 2.417074 3.393225 9 H 2.669858 2.091929 3.726040 2.759386 3.844561 10 H 3.916438 3.726454 4.995841 3.403376 4.277658 11 C 2.897601 2.906501 3.680216 3.036521 3.894281 12 H 3.564293 3.234829 4.376093 3.863829 4.826209 13 H 3.579107 3.796456 4.348440 3.329524 3.998866 14 C 2.119074 2.356736 2.578447 2.701674 3.435999 15 H 2.406937 3.035601 2.553201 2.763306 3.155574 16 H 2.385533 2.294769 2.602330 3.387529 4.154289 6 7 8 9 10 6 C 0.000000 7 H 1.101262 0.000000 8 C 1.378371 2.148624 0.000000 9 H 2.167747 3.111340 1.100894 0.000000 10 H 2.149426 2.473099 1.098439 1.853104 0.000000 11 C 2.700976 3.434735 2.118309 2.356703 2.577516 12 H 3.387118 4.152696 2.384781 2.296021 2.599973 13 H 2.762500 3.153989 2.407767 3.037048 2.554951 14 C 3.036488 3.894568 2.896231 2.904105 3.679068 15 H 3.330754 4.001017 3.579085 3.794828 4.349179 16 H 3.862714 4.825554 3.561104 3.230007 4.372821 11 12 13 14 15 11 C 0.000000 12 H 1.099942 0.000000 13 H 1.098994 1.857783 0.000000 14 C 1.379905 2.150959 2.151646 0.000000 15 H 2.151698 3.096949 2.479834 1.098967 0.000000 16 H 2.150909 2.476040 3.097119 1.099893 1.857834 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391216 -1.413379 0.512172 2 1 0 0.083092 -1.046674 1.503359 3 1 0 0.286155 -2.497250 0.368213 4 6 0 1.251256 -0.692502 -0.288063 5 1 0 1.851039 -1.212387 -1.051445 6 6 0 1.246255 0.701211 -0.287517 7 1 0 1.842327 1.226023 -1.050438 8 6 0 0.380741 1.415255 0.513066 9 1 0 0.074940 1.045238 1.503794 10 1 0 0.268153 2.498558 0.370425 11 6 0 -1.454450 0.685310 -0.252756 12 1 0 -1.996947 1.232460 0.532226 13 1 0 -1.308415 1.234787 -1.193253 14 6 0 -1.450169 -0.694588 -0.251448 15 1 0 -1.301283 -1.245035 -1.190900 16 1 0 -1.988153 -1.243562 0.535296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3830788 3.8768992 2.4633211 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3351576356 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111769712034 A.U. after 11 cycles Convg = 0.5854D-08 -V/T = 1.0052 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 0.002022259 0.001820551 0.001486306 2 1 -0.000622878 0.000165479 0.000242635 3 1 0.000020374 0.000448335 0.000256790 4 6 -0.003219357 0.003525593 -0.000690231 5 1 0.000153523 0.000477054 -0.000844789 6 6 -0.003199578 -0.003570623 -0.000681251 7 1 0.000148063 -0.000474931 -0.000835069 8 6 0.002000797 -0.001801102 0.001473488 9 1 -0.000626091 -0.000179288 0.000228241 10 1 0.000002479 -0.000437648 0.000245250 11 6 0.001777100 -0.002001710 -0.000313514 12 1 0.000269187 -0.000437291 0.000141784 13 1 -0.000398051 -0.000441563 -0.000251037 14 6 0.001762498 0.002012225 -0.000337505 15 1 -0.000382919 0.000444299 -0.000265142 16 1 0.000292596 0.000450620 0.000144046 ------------------------------------------------------------------- Cartesian Forces: Max 0.003570623 RMS 0.001331418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005490830 RMS 0.000636366 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01508 0.00544 0.00935 0.01860 0.02615 Eigenvalues --- 0.02646 0.03071 0.04293 0.04386 0.04442 Eigenvalues --- 0.04728 0.05066 0.05290 0.05556 0.05823 Eigenvalues --- 0.05859 0.06234 0.06655 0.07571 0.08298 Eigenvalues --- 0.09282 0.09759 0.09905 0.11838 0.12715 Eigenvalues --- 0.13289 0.13348 0.16630 0.27245 0.27432 Eigenvalues --- 0.29786 0.30200 0.30902 0.31076 0.31895 Eigenvalues --- 0.32124 0.36670 0.36753 0.39173 0.39609 Eigenvalues --- 0.42541 0.51974 Eigenvectors required to have negative eigenvalues: R4 R17 R8 R21 R6 1 0.33368 0.31789 0.30504 0.29376 0.26408 R5 R18 R19 R11 R14 1 0.25631 0.25381 0.24744 0.20161 0.19664 RFO step: Lambda0=6.443259520D-07 Lambda=-1.83480002D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00370310 RMS(Int)= 0.00001401 Iteration 2 RMS(Cart)= 0.00000853 RMS(Int)= 0.00000935 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08030 -0.00008 0.00000 0.00043 0.00043 2.08073 R2 2.07572 0.00005 0.00000 0.00023 0.00024 2.07596 R3 2.60461 0.00246 0.00000 0.00605 0.00605 2.61065 R4 4.00447 0.00028 0.00000 0.00482 0.00483 4.00930 R5 4.54845 0.00004 0.00000 -0.00748 -0.00749 4.54096 R6 4.50800 -0.00002 0.00000 -0.00650 -0.00650 4.50151 R7 4.45359 0.00045 0.00000 0.01041 0.01041 4.46400 R8 4.87256 0.00045 0.00000 -0.00762 -0.00763 4.86493 R9 2.08108 0.00074 0.00000 0.00249 0.00249 2.08357 R10 2.63375 0.00549 0.00000 0.01465 0.01465 2.64840 R11 5.10542 0.00124 0.00000 0.00220 0.00220 5.10762 R12 2.08108 0.00074 0.00000 0.00249 0.00249 2.08357 R13 2.60474 0.00242 0.00000 0.00595 0.00595 2.61069 R14 5.10411 0.00123 0.00000 0.00258 0.00258 5.10669 R15 2.08039 -0.00009 0.00000 0.00039 0.00039 2.08078 R16 2.07575 0.00003 0.00000 0.00018 0.00020 2.07595 R17 4.00302 0.00029 0.00000 0.00607 0.00608 4.00911 R18 4.50658 -0.00003 0.00000 -0.00579 -0.00579 4.50079 R19 4.55002 0.00003 0.00000 -0.00701 -0.00702 4.54300 R20 4.45352 0.00045 0.00000 0.01078 0.01079 4.46431 R21 4.87080 0.00046 0.00000 -0.00674 -0.00675 4.86405 R22 2.07859 0.00048 0.00000 0.00091 0.00092 2.07951 R23 2.07680 0.00039 0.00000 0.00115 0.00116 2.07796 R24 2.60764 0.00385 0.00000 0.00693 0.00693 2.61458 R25 2.07675 0.00039 0.00000 0.00118 0.00119 2.07794 R26 2.07850 0.00050 0.00000 0.00095 0.00095 2.07945 A1 2.00416 0.00021 0.00000 0.00019 0.00019 2.00436 A2 2.12139 -0.00029 0.00000 -0.00020 -0.00020 2.12119 A3 2.00091 0.00024 0.00000 0.00464 0.00464 2.00554 A4 1.25390 0.00018 0.00000 0.00328 0.00328 1.25719 A5 2.09402 0.00010 0.00000 0.00261 0.00258 2.09660 A6 1.47969 0.00003 0.00000 -0.00670 -0.00668 1.47301 A7 1.54691 -0.00001 0.00000 -0.00786 -0.00786 1.53905 A8 1.56218 -0.00026 0.00000 -0.00426 -0.00426 1.55792 A9 2.20281 -0.00015 0.00000 -0.00174 -0.00174 2.20107 A10 0.79613 0.00015 0.00000 0.00190 0.00189 0.79802 A11 2.08909 -0.00007 0.00000 -0.00074 -0.00075 2.08835 A12 2.11829 -0.00011 0.00000 -0.00018 -0.00018 2.11811 A13 2.06497 0.00012 0.00000 0.00136 0.00136 2.06634 A14 2.15749 -0.00007 0.00000 0.00103 0.00103 2.15852 A15 1.56798 -0.00015 0.00000 -0.00053 -0.00053 1.56744 A16 2.06501 0.00013 0.00000 0.00132 0.00132 2.06633 A17 2.11825 -0.00012 0.00000 -0.00024 -0.00023 2.11801 A18 1.56850 -0.00017 0.00000 -0.00098 -0.00098 1.56752 A19 2.08906 -0.00006 0.00000 -0.00065 -0.00066 2.08840 A20 2.15667 -0.00007 0.00000 0.00117 0.00117 2.15784 A21 2.12117 -0.00028 0.00000 -0.00012 -0.00012 2.12105 A22 2.09420 0.00009 0.00000 0.00279 0.00276 2.09696 A23 2.20311 -0.00015 0.00000 -0.00216 -0.00216 2.20095 A24 1.56088 -0.00026 0.00000 -0.00443 -0.00443 1.55644 A25 2.00409 0.00021 0.00000 0.00025 0.00025 2.00434 A26 1.25566 0.00017 0.00000 0.00293 0.00293 1.25860 A27 2.00170 0.00024 0.00000 0.00418 0.00418 2.00588 A28 1.54524 0.00000 0.00000 -0.00791 -0.00790 1.53734 A29 1.48066 0.00003 0.00000 -0.00686 -0.00683 1.47383 A30 0.79609 0.00015 0.00000 0.00176 0.00175 0.79784 A31 0.87604 0.00023 0.00000 0.00024 0.00024 0.87628 A32 0.83755 0.00035 0.00000 0.00219 0.00218 0.83974 A33 2.09372 0.00015 0.00000 -0.00481 -0.00480 2.08891 A34 1.42344 -0.00030 0.00000 -0.00791 -0.00791 1.41553 A35 1.57359 0.00017 0.00000 0.00083 0.00083 1.57443 A36 1.91937 0.00046 0.00000 0.00135 0.00135 1.92072 A37 0.76504 -0.00003 0.00000 0.00025 0.00024 0.76528 A38 1.27884 -0.00008 0.00000 -0.00432 -0.00431 1.27453 A39 2.06605 -0.00027 0.00000 -0.00786 -0.00786 2.05819 A40 1.72137 0.00030 0.00000 0.00124 0.00124 1.72261 A41 1.37671 -0.00027 0.00000 -0.00708 -0.00707 1.36965 A42 1.33499 -0.00019 0.00000 -0.00674 -0.00672 1.32827 A43 2.34785 0.00042 0.00000 0.00276 0.00275 2.35060 A44 2.01259 -0.00010 0.00000 0.00056 0.00051 2.01310 A45 2.09242 -0.00001 0.00000 0.00313 0.00312 2.09554 A46 2.09483 0.00010 0.00000 0.00131 0.00129 2.09612 A47 1.92009 0.00046 0.00000 0.00112 0.00112 1.92121 A48 0.76484 -0.00003 0.00000 0.00037 0.00036 0.76520 A49 0.87588 0.00024 0.00000 0.00032 0.00032 0.87620 A50 1.72351 0.00029 0.00000 0.00091 0.00091 1.72442 A51 2.06411 -0.00026 0.00000 -0.00742 -0.00742 2.05669 A52 1.27767 -0.00008 0.00000 -0.00411 -0.00410 1.27356 A53 0.83721 0.00036 0.00000 0.00227 0.00227 0.83948 A54 2.34821 0.00042 0.00000 0.00262 0.00261 2.35082 A55 1.33258 -0.00019 0.00000 -0.00640 -0.00638 1.32620 A56 1.37814 -0.00027 0.00000 -0.00695 -0.00694 1.37120 A57 1.57311 0.00015 0.00000 0.00068 0.00068 1.57379 A58 1.42360 -0.00029 0.00000 -0.00772 -0.00772 1.41588 A59 2.09342 0.00016 0.00000 -0.00455 -0.00454 2.08888 A60 2.09495 0.00010 0.00000 0.00122 0.00121 2.09616 A61 2.09240 -0.00001 0.00000 0.00302 0.00301 2.09541 A62 2.01278 -0.00010 0.00000 0.00062 0.00057 2.01336 D1 2.71730 0.00018 0.00000 -0.00427 -0.00426 2.71303 D2 -0.58460 -0.00023 0.00000 -0.00089 -0.00090 -0.58549 D3 -0.02930 0.00008 0.00000 -0.01205 -0.01206 -0.04136 D4 2.95199 -0.00033 0.00000 -0.00868 -0.00870 2.94330 D5 -1.48987 0.00020 0.00000 -0.00164 -0.00164 -1.49151 D6 1.49142 -0.00021 0.00000 0.00174 0.00173 1.49315 D7 -1.99877 0.00012 0.00000 -0.00093 -0.00093 -1.99971 D8 0.98252 -0.00029 0.00000 0.00244 0.00243 0.98495 D9 -2.98350 0.00042 0.00000 -0.00295 -0.00295 -2.98645 D10 -0.00032 0.00000 0.00000 0.00014 0.00014 -0.00018 D11 -0.73520 0.00028 0.00000 -0.00164 -0.00163 -0.73684 D12 -0.00006 0.00000 0.00000 0.00019 0.00019 0.00013 D13 2.98312 -0.00042 0.00000 0.00328 0.00328 2.98640 D14 2.24824 -0.00014 0.00000 0.00151 0.00151 2.24974 D15 -2.24898 0.00014 0.00000 -0.00128 -0.00128 -2.25026 D16 0.73420 -0.00028 0.00000 0.00181 0.00181 0.73601 D17 -0.00068 0.00000 0.00000 0.00003 0.00003 -0.00065 D18 2.34185 -0.00021 0.00000 -0.00243 -0.00244 2.33942 D19 1.30992 0.00012 0.00000 -0.00180 -0.00179 1.30813 D20 -2.17314 0.00000 0.00000 -0.00186 -0.00186 -2.17501 D21 -0.07225 0.00010 0.00000 -0.00009 -0.00009 -0.07234 D22 1.92497 -0.00017 0.00000 -0.00418 -0.00417 1.92080 D23 -1.76686 -0.00021 0.00000 -0.00064 -0.00064 -1.76750 D24 -2.79879 0.00012 0.00000 0.00000 0.00000 -2.79879 D25 0.00133 0.00000 0.00000 -0.00007 -0.00007 0.00126 D26 2.10222 0.00010 0.00000 0.00171 0.00170 2.10393 D27 -2.18374 -0.00016 0.00000 -0.00238 -0.00237 -2.18611 D28 0.58441 0.00023 0.00000 0.00055 0.00055 0.58496 D29 -2.95252 0.00033 0.00000 0.00929 0.00930 -2.94321 D30 -0.98516 0.00029 0.00000 -0.00210 -0.00209 -0.98725 D31 -1.49160 0.00021 0.00000 -0.00143 -0.00142 -1.49302 D32 -2.71774 -0.00017 0.00000 0.00385 0.00385 -2.71389 D33 0.02852 -0.00007 0.00000 0.01260 0.01261 0.04113 D34 1.99587 -0.00012 0.00000 0.00121 0.00121 1.99708 D35 1.48944 -0.00019 0.00000 0.00188 0.00188 1.49132 D36 1.76628 0.00021 0.00000 0.00082 0.00082 1.76710 D37 2.79826 -0.00011 0.00000 0.00009 0.00008 2.79835 D38 2.18689 0.00017 0.00000 0.00238 0.00237 2.18926 D39 -2.09936 -0.00010 0.00000 -0.00192 -0.00191 -2.10128 D40 0.00133 0.00000 0.00000 -0.00007 -0.00007 0.00127 D41 -2.34233 0.00021 0.00000 0.00226 0.00226 -2.34007 D42 -1.31035 -0.00011 0.00000 0.00153 0.00152 -1.30882 D43 -1.92172 0.00017 0.00000 0.00382 0.00381 -1.91791 D44 0.07521 -0.00010 0.00000 -0.00048 -0.00047 0.07474 D45 2.17591 0.00000 0.00000 0.00137 0.00137 2.17728 D46 0.40609 0.00034 0.00000 0.00156 0.00156 0.40765 D47 0.86580 0.00023 0.00000 0.00038 0.00038 0.86618 D48 0.35580 0.00040 0.00000 0.00182 0.00183 0.35764 D49 -0.00069 0.00000 0.00000 0.00003 0.00003 -0.00066 D50 -1.40261 0.00025 0.00000 0.00870 0.00870 -1.39391 D51 2.18522 0.00030 0.00000 -0.00382 -0.00382 2.18140 D52 -0.00199 0.00000 0.00000 0.00013 0.00013 -0.00185 D53 0.45772 -0.00011 0.00000 -0.00105 -0.00105 0.45667 D54 -0.05227 0.00005 0.00000 0.00039 0.00040 -0.05187 D55 -0.40877 -0.00034 0.00000 -0.00140 -0.00139 -0.41016 D56 -1.81069 -0.00009 0.00000 0.00727 0.00727 -1.80342 D57 1.77714 -0.00004 0.00000 -0.00525 -0.00525 1.77189 D58 -0.46093 0.00011 0.00000 0.00131 0.00131 -0.45962 D59 -0.00122 0.00000 0.00000 0.00013 0.00013 -0.00109 D60 -0.51122 0.00016 0.00000 0.00157 0.00158 -0.50964 D61 -0.86771 -0.00023 0.00000 -0.00022 -0.00022 -0.86793 D62 -2.26964 0.00002 0.00000 0.00845 0.00845 -2.26118 D63 1.31820 0.00007 0.00000 -0.00407 -0.00407 1.31413 D64 0.04627 -0.00005 0.00000 -0.00004 -0.00005 0.04622 D65 0.50598 -0.00016 0.00000 -0.00122 -0.00123 0.50475 D66 -0.00402 0.00000 0.00000 0.00023 0.00023 -0.00379 D67 -0.36051 -0.00039 0.00000 -0.00157 -0.00157 -0.36208 D68 -1.76244 -0.00014 0.00000 0.00710 0.00710 -1.75534 D69 1.82540 -0.00009 0.00000 -0.00542 -0.00543 1.81997 D70 -1.78052 0.00004 0.00000 0.00557 0.00557 -1.77495 D71 -1.32081 -0.00007 0.00000 0.00439 0.00439 -1.31642 D72 -1.83081 0.00009 0.00000 0.00583 0.00584 -1.82496 D73 -2.18730 -0.00030 0.00000 0.00404 0.00405 -2.18325 D74 2.69396 -0.00005 0.00000 0.01271 0.01272 2.70668 D75 -0.00139 0.00000 0.00000 0.00019 0.00019 -0.00120 D76 1.80812 0.00009 0.00000 -0.00724 -0.00725 1.80087 D77 2.26783 -0.00002 0.00000 -0.00843 -0.00844 2.25940 D78 1.75784 0.00014 0.00000 -0.00698 -0.00698 1.75085 D79 1.40134 -0.00026 0.00000 -0.00877 -0.00878 1.39256 D80 -0.00058 0.00000 0.00000 -0.00011 -0.00011 -0.00069 D81 -2.69593 0.00005 0.00000 -0.01263 -0.01263 -2.70857 Item Value Threshold Converged? Maximum Force 0.005491 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.017906 0.001800 NO RMS Displacement 0.003700 0.001200 NO Predicted change in Energy=-9.175994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389834 1.420004 0.502339 2 1 0 -0.109038 1.051745 1.501290 3 1 0 -0.268378 2.502305 0.358497 4 6 0 -1.234577 0.701509 -0.321501 5 1 0 -1.815494 1.226058 -1.098070 6 6 0 -1.235477 -0.699965 -0.321309 7 1 0 -1.816967 -1.223975 -1.097814 8 6 0 -0.391445 -1.419216 0.502636 9 1 0 -0.109708 -1.050587 1.501214 10 1 0 -0.271016 -2.501702 0.359396 11 6 0 1.465068 -0.692844 -0.223050 12 1 0 1.982821 -1.245552 0.575315 13 1 0 1.330649 -1.243091 -1.165545 14 6 0 1.466388 0.690729 -0.221472 15 1 0 1.333677 1.243409 -1.162774 16 1 0 1.984256 1.240494 0.578808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101074 0.000000 3 H 1.098553 1.853507 0.000000 4 C 1.381498 2.170730 2.153788 0.000000 5 H 2.152076 3.114329 2.478702 1.102577 0.000000 6 C 2.426474 2.767530 3.413495 1.401474 2.156233 7 H 3.404089 3.853733 4.290004 2.156230 2.450033 8 C 2.839220 2.680058 3.926098 2.426427 3.404063 9 H 2.679560 2.102332 3.735508 2.767212 3.853452 10 H 3.926108 3.735926 5.004007 3.413595 4.290199 11 C 2.903615 2.914576 3.681305 3.040065 3.899992 12 H 3.569314 3.242048 4.377366 3.866131 4.830762 13 H 3.582454 3.801445 4.348286 3.327802 3.999934 14 C 2.121628 2.362247 2.574409 2.702838 3.438859 15 H 2.402973 3.035687 2.542767 2.756324 3.149883 16 H 2.382095 2.295317 2.591344 3.385550 4.153340 6 7 8 9 10 6 C 0.000000 7 H 1.102577 0.000000 8 C 1.381520 2.152132 0.000000 9 H 2.170687 3.114441 1.101100 0.000000 10 H 2.154020 2.479114 1.098543 1.853511 0.000000 11 C 2.702342 3.437887 2.121528 2.362411 2.573946 12 H 3.385120 4.151892 2.381718 2.296514 2.589269 13 H 2.755490 3.148403 2.404051 3.036987 2.544578 14 C 3.040406 3.900575 2.903058 2.912715 3.680706 15 H 3.329462 4.002344 3.583184 3.800343 4.349471 16 H 3.865524 4.830524 3.567046 3.237988 4.374748 11 12 13 14 15 11 C 0.000000 12 H 1.100427 0.000000 13 H 1.099609 1.859013 0.000000 14 C 1.383575 2.156561 2.156238 0.000000 15 H 2.156252 3.104395 2.486504 1.099598 0.000000 16 H 2.156462 2.486048 3.104540 1.100399 1.859132 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387257 -1.419398 0.514483 2 1 0 0.082244 -1.051841 1.506568 3 1 0 0.271152 -2.501881 0.367629 4 6 0 1.249992 -0.699245 -0.289012 5 1 0 1.850055 -1.222609 -1.051699 6 6 0 1.248412 0.702228 -0.288568 7 1 0 1.847192 1.227423 -1.051005 8 6 0 0.383844 1.419820 0.515286 9 1 0 0.079200 1.050489 1.506854 10 1 0 0.264926 2.502122 0.369413 11 6 0 -1.453686 0.690327 -0.254261 12 1 0 -1.991167 1.241957 0.531715 13 1 0 -1.297968 1.241005 -1.193220 14 6 0 -1.452598 -0.693246 -0.252943 15 1 0 -1.296667 -1.245497 -1.190930 16 1 0 -1.988292 -1.244088 0.534764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3532937 3.8731724 2.4548980 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1829437024 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111746093425 A.U. after 11 cycles Convg = 0.6093D-08 -V/T = 1.0052 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 -0.001136160 -0.001522557 -0.001265852 2 1 -0.000593387 0.000014959 -0.000233569 3 1 -0.000548281 0.000210498 0.000250945 4 6 -0.000932116 -0.001941176 0.001924513 5 1 0.000980802 -0.000529567 -0.000120907 6 6 -0.000899889 0.001918029 0.001919890 7 1 0.000973647 0.000524945 -0.000107848 8 6 -0.001093104 0.001552523 -0.001290722 9 1 -0.000600130 -0.000029109 -0.000239324 10 1 -0.000581349 -0.000208668 0.000241970 11 6 0.001846510 0.002977375 -0.000301472 12 1 0.000343150 0.000233435 -0.000308592 13 1 0.000018928 0.000160159 0.000095301 14 6 0.001816168 -0.002988383 -0.000332031 15 1 0.000038320 -0.000156528 0.000085878 16 1 0.000366891 -0.000215936 -0.000318182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002988383 RMS 0.001084801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003686181 RMS 0.000473252 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02079 0.00004 0.00939 0.01863 0.02604 Eigenvalues --- 0.02645 0.03072 0.04119 0.04385 0.04440 Eigenvalues --- 0.04713 0.04885 0.05278 0.05542 0.05819 Eigenvalues --- 0.05820 0.06153 0.06555 0.07577 0.08286 Eigenvalues --- 0.09290 0.09758 0.09907 0.11823 0.12691 Eigenvalues --- 0.13315 0.13357 0.16617 0.27267 0.27448 Eigenvalues --- 0.29941 0.30245 0.30915 0.31131 0.31946 Eigenvalues --- 0.32181 0.36670 0.36749 0.39620 0.39742 Eigenvalues --- 0.42555 0.57645 Eigenvectors required to have negative eigenvalues: R17 R4 D74 D81 D33 1 0.28895 0.28791 0.22102 -0.21952 0.21075 D3 R7 R20 D62 D77 1 -0.21037 0.17774 0.17561 0.14767 -0.14648 RFO step: Lambda0=2.459302194D-05 Lambda=-6.47980987D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.01718049 RMS(Int)= 0.00029306 Iteration 2 RMS(Cart)= 0.00021753 RMS(Int)= 0.00016014 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00016014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08073 -0.00023 0.00000 0.00085 0.00142 2.08215 R2 2.07596 0.00011 0.00000 -0.00149 -0.00138 2.07459 R3 2.61065 -0.00154 0.00000 -0.00569 -0.00580 2.60485 R4 4.00930 0.00034 0.00000 0.06843 0.06849 4.07778 R5 4.54096 0.00027 0.00000 0.09413 0.09431 4.63527 R6 4.50151 0.00053 0.00000 0.08517 0.08533 4.58684 R7 4.46400 0.00020 0.00000 -0.02320 -0.02356 4.44044 R8 4.86493 0.00021 0.00000 0.11398 0.11382 4.97874 R9 2.08357 -0.00068 0.00000 0.00413 0.00413 2.08770 R10 2.64840 -0.00369 0.00000 0.01924 0.01923 2.66763 R11 5.10762 0.00029 0.00000 0.04731 0.04737 5.15499 R12 2.08357 -0.00069 0.00000 0.00407 0.00407 2.08764 R13 2.61069 -0.00156 0.00000 -0.00555 -0.00566 2.60503 R14 5.10669 0.00028 0.00000 0.04417 0.04421 5.15089 R15 2.08078 -0.00024 0.00000 0.00094 0.00145 2.08223 R16 2.07595 0.00010 0.00000 -0.00149 -0.00135 2.07459 R17 4.00911 0.00034 0.00000 0.05887 0.05893 4.06803 R18 4.50079 0.00052 0.00000 0.07937 0.07950 4.58030 R19 4.54300 0.00026 0.00000 0.09000 0.09013 4.63313 R20 4.46431 0.00020 0.00000 -0.02706 -0.02738 4.43693 R21 4.86405 0.00021 0.00000 0.10642 0.10624 4.97029 R22 2.07951 -0.00043 0.00000 0.00287 0.00277 2.08227 R23 2.07796 -0.00023 0.00000 0.00074 0.00064 2.07860 R24 2.61458 -0.00344 0.00000 0.00286 0.00286 2.61744 R25 2.07794 -0.00023 0.00000 0.00067 0.00052 2.07846 R26 2.07945 -0.00042 0.00000 0.00285 0.00273 2.08218 A1 2.00436 -0.00011 0.00000 0.00449 0.00477 2.00913 A2 2.12119 -0.00001 0.00000 0.00106 0.00076 2.12194 A3 2.00554 -0.00008 0.00000 -0.05689 -0.05669 1.94885 A4 1.25719 0.00009 0.00000 -0.03878 -0.03897 1.21822 A5 2.09660 -0.00003 0.00000 0.00077 0.00056 2.09716 A6 1.47301 0.00002 0.00000 0.03099 0.03116 1.50418 A7 1.53905 -0.00006 0.00000 0.03430 0.03427 1.57332 A8 1.55792 0.00043 0.00000 0.01004 0.00978 1.56770 A9 2.20107 0.00031 0.00000 -0.01378 -0.01372 2.18735 A10 0.79802 -0.00019 0.00000 -0.01889 -0.01866 0.77936 A11 2.08835 0.00002 0.00000 -0.00401 -0.00389 2.08446 A12 2.11811 -0.00007 0.00000 0.00870 0.00868 2.12679 A13 2.06634 0.00002 0.00000 -0.00596 -0.00610 2.06024 A14 2.15852 -0.00018 0.00000 -0.00861 -0.00866 2.14986 A15 1.56744 0.00002 0.00000 -0.00304 -0.00302 1.56442 A16 2.06633 0.00002 0.00000 -0.00551 -0.00562 2.06071 A17 2.11801 -0.00008 0.00000 0.00880 0.00881 2.12682 A18 1.56752 0.00002 0.00000 -0.00011 -0.00009 1.56743 A19 2.08840 0.00003 0.00000 -0.00453 -0.00446 2.08395 A20 2.15784 -0.00018 0.00000 -0.00949 -0.00953 2.14831 A21 2.12105 0.00001 0.00000 0.00070 0.00049 2.12154 A22 2.09696 -0.00005 0.00000 -0.00062 -0.00084 2.09613 A23 2.20095 0.00032 0.00000 -0.01054 -0.01051 2.19045 A24 1.55644 0.00043 0.00000 0.01142 0.01120 1.56764 A25 2.00434 -0.00011 0.00000 0.00417 0.00446 2.00880 A26 1.25860 0.00009 0.00000 -0.03650 -0.03665 1.22195 A27 2.00588 -0.00008 0.00000 -0.05385 -0.05368 1.95220 A28 1.53734 -0.00004 0.00000 0.03426 0.03423 1.57157 A29 1.47383 0.00003 0.00000 0.03171 0.03192 1.50575 A30 0.79784 -0.00019 0.00000 -0.01786 -0.01768 0.78016 A31 0.87628 -0.00043 0.00000 -0.00463 -0.00471 0.87157 A32 0.83974 -0.00035 0.00000 -0.01434 -0.01422 0.82551 A33 2.08891 -0.00020 0.00000 0.00713 0.00715 2.09606 A34 1.41553 0.00012 0.00000 0.03000 0.02995 1.44548 A35 1.57443 -0.00002 0.00000 0.00129 0.00127 1.57570 A36 1.92072 -0.00032 0.00000 0.00019 0.00014 1.92086 A37 0.76528 -0.00009 0.00000 -0.00893 -0.00913 0.75615 A38 1.27453 0.00024 0.00000 0.00946 0.00945 1.28398 A39 2.05819 -0.00004 0.00000 0.02123 0.02086 2.07905 A40 1.72261 -0.00022 0.00000 -0.00037 -0.00011 1.72250 A41 1.36965 0.00016 0.00000 0.01939 0.01937 1.38902 A42 1.32827 0.00009 0.00000 0.02251 0.02278 1.35105 A43 2.35060 -0.00031 0.00000 -0.01307 -0.01298 2.33763 A44 2.01310 0.00006 0.00000 -0.01043 -0.01079 2.00231 A45 2.09554 0.00002 0.00000 -0.00830 -0.00839 2.08714 A46 2.09612 -0.00004 0.00000 0.00392 0.00371 2.09983 A47 1.92121 -0.00033 0.00000 0.00137 0.00130 1.92251 A48 0.76520 -0.00009 0.00000 -0.00995 -0.01015 0.75505 A49 0.87620 -0.00042 0.00000 -0.00525 -0.00534 0.87086 A50 1.72442 -0.00023 0.00000 0.00157 0.00187 1.72629 A51 2.05669 -0.00003 0.00000 0.01818 0.01775 2.07444 A52 1.27356 0.00025 0.00000 0.00800 0.00798 1.28155 A53 0.83948 -0.00034 0.00000 -0.01492 -0.01479 0.82468 A54 2.35082 -0.00031 0.00000 -0.01260 -0.01248 2.33835 A55 1.32620 0.00009 0.00000 0.02029 0.02053 1.34673 A56 1.37120 0.00016 0.00000 0.01862 0.01859 1.38979 A57 1.57379 -0.00003 0.00000 0.00185 0.00184 1.57563 A58 1.41588 0.00012 0.00000 0.02874 0.02868 1.44457 A59 2.08888 -0.00020 0.00000 0.00543 0.00544 2.09432 A60 2.09616 -0.00005 0.00000 0.00451 0.00432 2.10048 A61 2.09541 0.00003 0.00000 -0.00758 -0.00767 2.08775 A62 2.01336 0.00006 0.00000 -0.01072 -0.01101 2.00235 D1 2.71303 -0.00002 0.00000 0.06156 0.06143 2.77446 D2 -0.58549 -0.00022 0.00000 0.05149 0.05135 -0.53414 D3 -0.04136 0.00046 0.00000 0.04134 0.04137 0.00001 D4 2.94330 0.00026 0.00000 0.03127 0.03130 2.97459 D5 -1.49151 0.00018 0.00000 -0.00040 -0.00040 -1.49192 D6 1.49315 -0.00002 0.00000 -0.01047 -0.01048 1.48267 D7 -1.99971 0.00029 0.00000 0.00030 0.00057 -1.99914 D8 0.98495 0.00009 0.00000 -0.00977 -0.00950 0.97545 D9 -2.98645 0.00019 0.00000 0.00842 0.00842 -2.97803 D10 -0.00018 0.00000 0.00000 -0.00121 -0.00119 -0.00137 D11 -0.73684 0.00000 0.00000 -0.00558 -0.00556 -0.74240 D12 0.00013 0.00000 0.00000 -0.00137 -0.00135 -0.00122 D13 2.98640 -0.00020 0.00000 -0.01100 -0.01096 2.97544 D14 2.24974 -0.00019 0.00000 -0.01537 -0.01533 2.23441 D15 -2.25026 0.00019 0.00000 0.01378 0.01376 -2.23650 D16 0.73601 0.00000 0.00000 0.00415 0.00415 0.74016 D17 -0.00065 0.00000 0.00000 -0.00022 -0.00022 -0.00087 D18 2.33942 0.00024 0.00000 0.01315 0.01273 2.35215 D19 1.30813 -0.00001 0.00000 0.01785 0.01781 1.32593 D20 -2.17501 0.00004 0.00000 0.01449 0.01449 -2.16051 D21 -0.07234 -0.00002 0.00000 0.01620 0.01630 -0.05604 D22 1.92080 0.00010 0.00000 0.02023 0.02035 1.94115 D23 -1.76750 0.00021 0.00000 -0.00090 -0.00131 -1.76881 D24 -2.79879 -0.00005 0.00000 0.00380 0.00376 -2.79503 D25 0.00126 0.00000 0.00000 0.00044 0.00045 0.00171 D26 2.10393 -0.00005 0.00000 0.00215 0.00226 2.10618 D27 -2.18611 0.00007 0.00000 0.00618 0.00630 -2.17981 D28 0.58496 0.00023 0.00000 -0.04896 -0.04883 0.53613 D29 -2.94321 -0.00027 0.00000 -0.03509 -0.03510 -2.97831 D30 -0.98725 -0.00009 0.00000 0.00744 0.00725 -0.98000 D31 -1.49302 0.00002 0.00000 0.00843 0.00846 -1.48456 D32 -2.71389 0.00003 0.00000 -0.05877 -0.05864 -2.77253 D33 0.04113 -0.00047 0.00000 -0.04491 -0.04492 -0.00379 D34 1.99708 -0.00029 0.00000 -0.00237 -0.00256 1.99452 D35 1.49132 -0.00017 0.00000 -0.00138 -0.00135 1.48997 D36 1.76710 -0.00020 0.00000 -0.00040 -0.00003 1.76707 D37 2.79835 0.00005 0.00000 -0.00426 -0.00425 2.79410 D38 2.18926 -0.00007 0.00000 -0.00588 -0.00599 2.18326 D39 -2.10128 0.00005 0.00000 -0.00067 -0.00076 -2.10204 D40 0.00127 0.00000 0.00000 0.00044 0.00045 0.00171 D41 -2.34007 -0.00024 0.00000 -0.01190 -0.01154 -2.35161 D42 -1.30882 0.00002 0.00000 -0.01577 -0.01576 -1.32458 D43 -1.91791 -0.00010 0.00000 -0.01738 -0.01750 -1.93542 D44 0.07474 0.00002 0.00000 -0.01218 -0.01227 0.06247 D45 2.17728 -0.00003 0.00000 -0.01106 -0.01106 2.16622 D46 0.40765 -0.00033 0.00000 -0.00826 -0.00819 0.39946 D47 0.86618 -0.00041 0.00000 -0.00541 -0.00554 0.86064 D48 0.35764 -0.00028 0.00000 -0.00637 -0.00631 0.35132 D49 -0.00066 0.00000 0.00000 -0.00023 -0.00023 -0.00089 D50 -1.39391 -0.00013 0.00000 -0.03421 -0.03422 -1.42814 D51 2.18140 -0.00025 0.00000 0.00464 0.00459 2.18598 D52 -0.00185 0.00000 0.00000 -0.00094 -0.00093 -0.00278 D53 0.45667 -0.00008 0.00000 0.00191 0.00172 0.45840 D54 -0.05187 0.00005 0.00000 0.00095 0.00095 -0.05092 D55 -0.41016 0.00033 0.00000 0.00709 0.00703 -0.40313 D56 -1.80342 0.00019 0.00000 -0.02689 -0.02696 -1.83038 D57 1.77189 0.00008 0.00000 0.01196 0.01185 1.78374 D58 -0.45962 0.00008 0.00000 -0.00385 -0.00366 -0.46328 D59 -0.00109 0.00000 0.00000 -0.00100 -0.00101 -0.00210 D60 -0.50964 0.00013 0.00000 -0.00196 -0.00178 -0.51141 D61 -0.86793 0.00041 0.00000 0.00418 0.00430 -0.86363 D62 -2.26118 0.00028 0.00000 -0.02980 -0.02969 -2.29087 D63 1.31413 0.00016 0.00000 0.00905 0.00912 1.32325 D64 0.04622 -0.00004 0.00000 -0.00347 -0.00346 0.04276 D65 0.50475 -0.00013 0.00000 -0.00062 -0.00081 0.50394 D66 -0.00379 0.00000 0.00000 -0.00158 -0.00158 -0.00537 D67 -0.36208 0.00028 0.00000 0.00456 0.00450 -0.35758 D68 -1.75534 0.00015 0.00000 -0.02942 -0.02949 -1.78483 D69 1.81997 0.00003 0.00000 0.00943 0.00932 1.82929 D70 -1.77495 -0.00007 0.00000 -0.01452 -0.01440 -1.78934 D71 -1.31642 -0.00016 0.00000 -0.01167 -0.01174 -1.32816 D72 -1.82496 -0.00003 0.00000 -0.01263 -0.01251 -1.83748 D73 -2.18325 0.00025 0.00000 -0.00649 -0.00643 -2.18969 D74 2.70668 0.00012 0.00000 -0.04047 -0.04043 2.66625 D75 -0.00120 0.00000 0.00000 -0.00162 -0.00162 -0.00282 D76 1.80087 -0.00019 0.00000 0.02691 0.02699 1.82786 D77 2.25940 -0.00028 0.00000 0.02976 0.02964 2.28904 D78 1.75085 -0.00015 0.00000 0.02880 0.02887 1.77972 D79 1.39256 0.00013 0.00000 0.03494 0.03495 1.42751 D80 -0.00069 0.00000 0.00000 0.00096 0.00096 0.00026 D81 -2.70857 -0.00012 0.00000 0.03981 0.03977 -2.66880 Item Value Threshold Converged? Maximum Force 0.003686 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.097433 0.001800 NO RMS Displacement 0.017196 0.001200 NO Predicted change in Energy=-2.336927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411818 1.434892 0.504979 2 1 0 -0.090953 1.053410 1.487596 3 1 0 -0.319937 2.521014 0.374166 4 6 0 -1.248461 0.707080 -0.313787 5 1 0 -1.824139 1.226229 -1.100923 6 6 0 -1.248186 -0.704570 -0.313565 7 1 0 -1.824458 -1.224635 -1.099617 8 6 0 -0.410093 -1.431880 0.504326 9 1 0 -0.089738 -1.050411 1.487161 10 1 0 -0.321387 -2.518464 0.375128 11 6 0 1.476120 -0.694850 -0.225846 12 1 0 2.005213 -1.240824 0.571735 13 1 0 1.370959 -1.248347 -1.170553 14 6 0 1.477899 0.690236 -0.223623 15 1 0 1.373965 1.247603 -1.166101 16 1 0 2.005938 1.232840 0.576887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101825 0.000000 3 H 1.097823 1.856346 0.000000 4 C 1.378426 2.169044 2.150766 0.000000 5 H 2.148746 3.119973 2.472849 1.104764 0.000000 6 C 2.438611 2.770174 3.426225 1.411651 2.163248 7 H 3.412237 3.858523 4.297151 2.163522 2.450865 8 C 2.866772 2.691716 3.956064 2.438713 3.412022 9 H 2.691681 2.103821 3.747910 2.770348 3.858680 10 H 3.956521 3.748195 5.039478 3.426106 4.296477 11 C 2.938404 2.906547 3.731973 3.065368 3.917654 12 H 3.606377 3.239788 4.426826 3.894211 4.852637 13 H 3.631181 3.808022 4.410598 3.379217 4.041910 14 C 2.157871 2.349779 2.634638 2.727903 3.458382 15 H 2.452878 3.037401 2.619791 2.809933 3.198840 16 H 2.427250 2.293150 2.666493 3.414797 4.181457 6 7 8 9 10 6 C 0.000000 7 H 1.104733 0.000000 8 C 1.378522 2.148491 0.000000 9 H 2.168922 3.119460 1.101867 0.000000 10 H 2.150224 2.471454 1.097827 1.856194 0.000000 11 C 2.725734 3.455135 2.152710 2.347920 2.630164 12 H 3.414078 4.178524 2.423789 2.294141 2.661595 13 H 2.808922 3.196293 2.451745 3.039122 2.620374 14 C 3.063514 3.916588 2.932201 2.900710 3.727156 15 H 3.378383 4.043055 3.626682 3.803038 4.408272 16 H 3.890474 4.849927 3.597667 3.230123 4.419211 11 12 13 14 15 11 C 0.000000 12 H 1.101891 0.000000 13 H 1.099949 1.854159 0.000000 14 C 1.385090 2.153985 2.160143 0.000000 15 H 2.160472 3.100133 2.495956 1.099876 0.000000 16 H 2.154316 2.473670 3.100490 1.101844 1.854081 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430307 -1.427968 0.512163 2 1 0 0.086735 -1.053116 1.489641 3 1 0 0.359397 -2.515379 0.379026 4 6 0 1.267617 -0.684948 -0.292133 5 1 0 1.865088 -1.193247 -1.070057 6 6 0 1.242918 0.726486 -0.290842 7 1 0 1.822988 1.257254 -1.066883 8 6 0 0.379001 1.438345 0.513661 9 1 0 0.049134 1.050368 1.490786 10 1 0 0.273653 2.523368 0.383843 11 6 0 -1.481887 0.669588 -0.248095 12 1 0 -2.033422 1.205502 0.541062 13 1 0 -1.370758 1.225808 -1.190517 14 6 0 -1.459742 -0.715324 -0.246955 15 1 0 -1.330659 -1.269825 -1.188014 16 1 0 -1.991440 -1.267810 0.544320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3074914 3.8033478 2.4104804 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6686032807 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111805135376 A.U. after 12 cycles Convg = 0.7999D-08 -V/T = 1.0052 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 -0.008821406 -0.004802062 -0.001359026 2 1 -0.000601242 0.000639458 -0.000812924 3 1 0.001093144 -0.000110239 -0.000326519 4 6 0.003353965 -0.002333749 0.002954901 5 1 0.001136760 -0.001582367 0.001117960 6 6 0.003233056 0.002397489 0.002892051 7 1 0.001122978 0.001625814 0.001077665 8 6 -0.009123635 0.004616398 -0.001111258 9 1 -0.000583608 -0.000625295 -0.000778511 10 1 0.001197074 0.000054583 -0.000354014 11 6 0.010784997 0.014337701 -0.003370981 12 1 -0.003185237 0.000062485 0.000323963 13 1 -0.003512693 0.000374715 0.001396775 14 6 0.010635123 -0.014161319 -0.003338655 15 1 -0.003531821 -0.000395065 0.001387295 16 1 -0.003197456 -0.000098547 0.000301276 ------------------------------------------------------------------- Cartesian Forces: Max 0.014337701 RMS 0.004522781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014007986 RMS 0.001595654 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 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05023 0.00941 0.01102 0.01862 0.01961 Eigenvalues --- 0.02611 0.02672 0.03070 0.04364 0.04447 Eigenvalues --- 0.04519 0.04739 0.05279 0.05557 0.05712 Eigenvalues --- 0.05791 0.05966 0.06436 0.07558 0.08240 Eigenvalues --- 0.09220 0.09670 0.09866 0.11881 0.12792 Eigenvalues --- 0.13266 0.13385 0.16605 0.27409 0.27453 Eigenvalues --- 0.30137 0.30209 0.31129 0.31148 0.31898 Eigenvalues --- 0.32208 0.36669 0.36740 0.39781 0.39987 Eigenvalues --- 0.42679 0.58863 Eigenvectors required to have negative eigenvalues: R4 R17 D2 D28 R8 1 0.33836 0.33040 0.20688 -0.20521 0.18962 R21 R5 R19 R6 D3 1 0.18029 0.17714 0.17283 0.15787 -0.15438 RFO step: Lambda0=1.183638756D-03 Lambda=-1.41941510D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01366842 RMS(Int)= 0.00027351 Iteration 2 RMS(Cart)= 0.00019366 RMS(Int)= 0.00015868 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08215 -0.00069 0.00000 -0.00199 -0.00149 2.08066 R2 2.07459 0.00021 0.00000 0.00205 0.00214 2.07673 R3 2.60485 -0.00611 0.00000 0.00624 0.00627 2.61112 R4 4.07778 0.00193 0.00000 -0.06261 -0.06263 4.01515 R5 4.63527 0.00020 0.00000 -0.07981 -0.07969 4.55558 R6 4.58684 0.00060 0.00000 -0.06221 -0.06211 4.52473 R7 4.44044 0.00067 0.00000 0.02704 0.02675 4.46719 R8 4.97874 -0.00002 0.00000 -0.09067 -0.09080 4.88795 R9 2.08770 -0.00213 0.00000 -0.00504 -0.00504 2.08266 R10 2.66763 -0.00884 0.00000 -0.02390 -0.02381 2.64382 R11 5.15499 -0.00047 0.00000 -0.01726 -0.01720 5.13779 R12 2.08764 -0.00212 0.00000 -0.00505 -0.00505 2.08259 R13 2.60503 -0.00597 0.00000 0.00580 0.00582 2.61085 R14 5.15089 -0.00042 0.00000 -0.01504 -0.01498 5.13591 R15 2.08223 -0.00067 0.00000 -0.00209 -0.00163 2.08059 R16 2.07459 0.00023 0.00000 0.00193 0.00203 2.07663 R17 4.06803 0.00202 0.00000 -0.05588 -0.05590 4.01213 R18 4.58030 0.00063 0.00000 -0.05825 -0.05816 4.52213 R19 4.63313 0.00024 0.00000 -0.07742 -0.07732 4.55580 R20 4.43693 0.00072 0.00000 0.02978 0.02951 4.46643 R21 4.97029 0.00002 0.00000 -0.08470 -0.08484 4.88545 R22 2.08227 -0.00169 0.00000 -0.00268 -0.00276 2.07951 R23 2.07860 -0.00099 0.00000 -0.00064 -0.00078 2.07782 R24 2.61744 -0.01401 0.00000 -0.00361 -0.00370 2.61374 R25 2.07846 -0.00098 0.00000 -0.00047 -0.00063 2.07784 R26 2.08218 -0.00171 0.00000 -0.00250 -0.00260 2.07959 A1 2.00913 -0.00072 0.00000 -0.00596 -0.00606 2.00306 A2 2.12194 0.00089 0.00000 -0.00494 -0.00563 2.11631 A3 1.94885 -0.00063 0.00000 0.05374 0.05394 2.00280 A4 1.21822 -0.00024 0.00000 0.03992 0.03978 1.25800 A5 2.09716 0.00008 0.00000 -0.00279 -0.00291 2.09425 A6 1.50418 -0.00060 0.00000 -0.02029 -0.02027 1.48390 A7 1.57332 -0.00101 0.00000 -0.02426 -0.02427 1.54905 A8 1.56770 0.00043 0.00000 0.00403 0.00389 1.57159 A9 2.18735 0.00037 0.00000 0.02302 0.02317 2.21052 A10 0.77936 -0.00048 0.00000 0.01468 0.01483 0.79419 A11 2.08446 0.00031 0.00000 0.00336 0.00348 2.08794 A12 2.12679 -0.00046 0.00000 -0.01053 -0.01064 2.11615 A13 2.06024 0.00018 0.00000 0.00562 0.00557 2.06580 A14 2.14986 -0.00014 0.00000 -0.00004 -0.00003 2.14983 A15 1.56442 -0.00049 0.00000 0.00298 0.00297 1.56739 A16 2.06071 0.00018 0.00000 0.00530 0.00526 2.06596 A17 2.12682 -0.00046 0.00000 -0.01064 -0.01075 2.11607 A18 1.56743 -0.00052 0.00000 0.00092 0.00091 1.56834 A19 2.08395 0.00031 0.00000 0.00380 0.00391 2.08786 A20 2.14831 -0.00012 0.00000 0.00071 0.00072 2.14903 A21 2.12154 0.00087 0.00000 -0.00470 -0.00532 2.11622 A22 2.09613 0.00013 0.00000 -0.00228 -0.00236 2.09376 A23 2.19045 0.00032 0.00000 0.02085 0.02099 2.21143 A24 1.56764 0.00040 0.00000 0.00317 0.00305 1.57069 A25 2.00880 -0.00072 0.00000 -0.00574 -0.00581 2.00300 A26 1.22195 -0.00025 0.00000 0.03809 0.03797 1.25991 A27 1.95220 -0.00065 0.00000 0.05173 0.05192 2.00411 A28 1.57157 -0.00105 0.00000 -0.02356 -0.02357 1.54800 A29 1.50575 -0.00062 0.00000 -0.02066 -0.02064 1.48511 A30 0.78016 -0.00049 0.00000 0.01412 0.01425 0.79441 A31 0.87157 -0.00115 0.00000 -0.00036 -0.00047 0.87110 A32 0.82551 -0.00104 0.00000 0.00898 0.00897 0.83449 A33 2.09606 -0.00151 0.00000 -0.00173 -0.00179 2.09428 A34 1.44548 -0.00057 0.00000 -0.02167 -0.02166 1.42382 A35 1.57570 0.00050 0.00000 -0.00174 -0.00173 1.57396 A36 1.92086 -0.00059 0.00000 -0.00217 -0.00228 1.91858 A37 0.75615 -0.00031 0.00000 0.00662 0.00640 0.76255 A38 1.28398 -0.00017 0.00000 0.00030 0.00023 1.28421 A39 2.07905 -0.00085 0.00000 -0.01526 -0.01565 2.06340 A40 1.72250 -0.00020 0.00000 -0.00194 -0.00164 1.72085 A41 1.38902 -0.00046 0.00000 -0.00928 -0.00926 1.37975 A42 1.35105 -0.00036 0.00000 -0.01585 -0.01572 1.33532 A43 2.33763 -0.00040 0.00000 0.00795 0.00799 2.34561 A44 2.00231 0.00044 0.00000 0.00991 0.00984 2.01215 A45 2.08714 0.00033 0.00000 0.00544 0.00539 2.09254 A46 2.09983 -0.00010 0.00000 -0.00516 -0.00531 2.09453 A47 1.92251 -0.00062 0.00000 -0.00306 -0.00318 1.91933 A48 0.75505 -0.00031 0.00000 0.00746 0.00723 0.76228 A49 0.87086 -0.00117 0.00000 0.00015 0.00004 0.87090 A50 1.72629 -0.00023 0.00000 -0.00372 -0.00339 1.72290 A51 2.07444 -0.00083 0.00000 -0.01262 -0.01305 2.06139 A52 1.28155 -0.00015 0.00000 0.00161 0.00153 1.28308 A53 0.82468 -0.00108 0.00000 0.00963 0.00962 0.83430 A54 2.33835 -0.00044 0.00000 0.00764 0.00769 2.34603 A55 1.34673 -0.00034 0.00000 -0.01387 -0.01376 1.33297 A56 1.38979 -0.00042 0.00000 -0.00901 -0.00899 1.38080 A57 1.57563 0.00050 0.00000 -0.00217 -0.00215 1.57348 A58 1.44457 -0.00057 0.00000 -0.02063 -0.02062 1.42394 A59 2.09432 -0.00151 0.00000 -0.00035 -0.00041 2.09391 A60 2.10048 -0.00010 0.00000 -0.00555 -0.00569 2.09479 A61 2.08775 0.00031 0.00000 0.00501 0.00497 2.09271 A62 2.00235 0.00046 0.00000 0.00976 0.00972 2.01207 D1 2.77446 0.00004 0.00000 -0.05320 -0.05324 2.72122 D2 -0.53414 0.00023 0.00000 -0.06363 -0.06355 -0.59768 D3 0.00001 -0.00061 0.00000 -0.00791 -0.00790 -0.00790 D4 2.97459 -0.00042 0.00000 -0.01834 -0.01821 2.95638 D5 -1.49192 -0.00017 0.00000 0.01309 0.01313 -1.47878 D6 1.48267 0.00002 0.00000 0.00266 0.00283 1.48550 D7 -1.99914 0.00053 0.00000 0.01065 0.01092 -1.98822 D8 0.97545 0.00072 0.00000 0.00023 0.00061 0.97606 D9 -2.97803 -0.00019 0.00000 0.01131 0.01119 -2.96683 D10 -0.00137 0.00001 0.00000 0.00091 0.00093 -0.00044 D11 -0.74240 -0.00061 0.00000 0.01498 0.01489 -0.72751 D12 -0.00122 0.00001 0.00000 0.00084 0.00085 -0.00037 D13 2.97544 0.00021 0.00000 -0.00956 -0.00942 2.96602 D14 2.23441 -0.00041 0.00000 0.00451 0.00454 2.23896 D15 -2.23650 0.00043 0.00000 -0.00342 -0.00344 -2.23994 D16 0.74016 0.00063 0.00000 -0.01381 -0.01371 0.72645 D17 -0.00087 0.00001 0.00000 0.00025 0.00026 -0.00062 D18 2.35215 0.00075 0.00000 -0.00689 -0.00729 2.34486 D19 1.32593 0.00007 0.00000 -0.01336 -0.01340 1.31254 D20 -2.16051 0.00021 0.00000 -0.00996 -0.00991 -2.17042 D21 -0.05604 0.00007 0.00000 -0.01382 -0.01375 -0.06980 D22 1.94115 0.00009 0.00000 -0.01443 -0.01431 1.92684 D23 -1.76881 0.00054 0.00000 0.00256 0.00212 -1.76669 D24 -2.79503 -0.00014 0.00000 -0.00390 -0.00399 -2.79902 D25 0.00171 -0.00001 0.00000 -0.00050 -0.00050 0.00121 D26 2.10618 -0.00014 0.00000 -0.00437 -0.00435 2.10184 D27 -2.17981 -0.00012 0.00000 -0.00497 -0.00490 -2.18471 D28 0.53613 -0.00026 0.00000 0.06201 0.06193 0.59806 D29 -2.97831 0.00050 0.00000 0.02060 0.02047 -2.95785 D30 -0.98000 -0.00070 0.00000 0.00151 0.00117 -0.97883 D31 -1.48456 0.00000 0.00000 -0.00135 -0.00150 -1.48606 D32 -2.77253 -0.00007 0.00000 0.05159 0.05164 -2.72089 D33 -0.00379 0.00069 0.00000 0.01018 0.01017 0.00638 D34 1.99452 -0.00051 0.00000 -0.00890 -0.00912 1.98540 D35 1.48997 0.00019 0.00000 -0.01177 -0.01180 1.47817 D36 1.76707 -0.00052 0.00000 -0.00152 -0.00111 1.76596 D37 2.79410 0.00014 0.00000 0.00432 0.00439 2.79848 D38 2.18326 0.00014 0.00000 0.00422 0.00414 2.18741 D39 -2.10204 0.00013 0.00000 0.00297 0.00295 -2.09909 D40 0.00171 -0.00001 0.00000 -0.00050 -0.00050 0.00121 D41 -2.35161 -0.00075 0.00000 0.00625 0.00662 -2.34499 D42 -1.32458 -0.00010 0.00000 0.01208 0.01211 -1.31247 D43 -1.93542 -0.00010 0.00000 0.01199 0.01187 -1.92355 D44 0.06247 -0.00011 0.00000 0.01073 0.01068 0.07315 D45 2.16622 -0.00024 0.00000 0.00726 0.00722 2.17344 D46 0.39946 -0.00087 0.00000 0.00347 0.00346 0.40292 D47 0.86064 -0.00106 0.00000 0.00046 0.00030 0.86094 D48 0.35132 -0.00065 0.00000 0.00277 0.00267 0.35399 D49 -0.00089 0.00001 0.00000 0.00027 0.00026 -0.00062 D50 -1.42814 0.00036 0.00000 0.02507 0.02496 -1.40318 D51 2.18598 -0.00135 0.00000 0.00037 0.00029 2.18627 D52 -0.00278 0.00000 0.00000 0.00095 0.00095 -0.00184 D53 0.45840 -0.00019 0.00000 -0.00206 -0.00221 0.45619 D54 -0.05092 0.00022 0.00000 0.00024 0.00016 -0.05076 D55 -0.40313 0.00088 0.00000 -0.00226 -0.00225 -0.40538 D56 -1.83038 0.00123 0.00000 0.02254 0.02244 -1.80793 D57 1.78374 -0.00049 0.00000 -0.00215 -0.00222 1.78152 D58 -0.46328 0.00018 0.00000 0.00394 0.00408 -0.45920 D59 -0.00210 0.00000 0.00000 0.00093 0.00092 -0.00118 D60 -0.51141 0.00040 0.00000 0.00324 0.00329 -0.50813 D61 -0.86363 0.00106 0.00000 0.00074 0.00088 -0.86274 D62 -2.29087 0.00141 0.00000 0.02554 0.02558 -2.26530 D63 1.32325 -0.00030 0.00000 0.00084 0.00091 1.32416 D64 0.04276 -0.00022 0.00000 0.00246 0.00256 0.04532 D65 0.50394 -0.00041 0.00000 -0.00055 -0.00060 0.50334 D66 -0.00537 0.00000 0.00000 0.00176 0.00176 -0.00361 D67 -0.35758 0.00066 0.00000 -0.00074 -0.00064 -0.35822 D68 -1.78483 0.00101 0.00000 0.02406 0.02405 -1.76078 D69 1.82929 -0.00071 0.00000 -0.00064 -0.00062 1.82867 D70 -1.78934 0.00049 0.00000 0.00458 0.00465 -1.78469 D71 -1.32816 0.00030 0.00000 0.00157 0.00149 -1.32667 D72 -1.83748 0.00070 0.00000 0.00387 0.00386 -1.83362 D73 -2.18969 0.00136 0.00000 0.00137 0.00145 -2.18823 D74 2.66625 0.00172 0.00000 0.02617 0.02615 2.69240 D75 -0.00282 0.00000 0.00000 0.00148 0.00148 -0.00134 D76 1.82786 -0.00123 0.00000 -0.02231 -0.02222 1.80564 D77 2.28904 -0.00142 0.00000 -0.02532 -0.02538 2.26366 D78 1.77972 -0.00101 0.00000 -0.02302 -0.02301 1.75671 D79 1.42751 -0.00035 0.00000 -0.02552 -0.02542 1.40210 D80 0.00026 0.00000 0.00000 -0.00072 -0.00072 -0.00046 D81 -2.66880 -0.00172 0.00000 -0.02541 -0.02539 -2.69419 Item Value Threshold Converged? Maximum Force 0.014008 0.000450 NO RMS Force 0.001596 0.000300 NO Maximum Displacement 0.074429 0.001800 NO RMS Displacement 0.013667 0.001200 NO Predicted change in Energy=-1.460213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390641 1.416901 0.499183 2 1 0 -0.111172 1.048037 1.498244 3 1 0 -0.280551 2.501629 0.361500 4 6 0 -1.245454 0.700375 -0.316358 5 1 0 -1.819441 1.224036 -1.097980 6 6 0 -1.245934 -0.698676 -0.316226 7 1 0 -1.820502 -1.222228 -1.097445 8 6 0 -0.391296 -1.415458 0.499027 9 1 0 -0.111499 -1.046623 1.497967 10 1 0 -0.283346 -2.500436 0.362065 11 6 0 1.470242 -0.692930 -0.222293 12 1 0 1.994303 -1.242814 0.573905 13 1 0 1.342937 -1.241622 -1.166597 14 6 0 1.471646 0.690198 -0.220718 15 1 0 1.345910 1.241545 -1.163693 16 1 0 1.995722 1.237389 0.577379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101039 0.000000 3 H 1.098959 1.853053 0.000000 4 C 1.381746 2.168005 2.152915 0.000000 5 H 2.151650 3.112802 2.475986 1.102096 0.000000 6 C 2.423238 2.762425 3.410752 1.399051 2.153340 7 H 3.399813 3.848833 4.285683 2.153411 2.446265 8 C 2.832359 2.673146 3.921064 2.423054 3.399553 9 H 2.672908 2.094659 3.729641 2.762179 3.848623 10 H 3.921204 3.729907 5.002065 3.410440 4.285209 11 C 2.904273 2.914118 3.689349 3.053712 3.906866 12 H 3.573181 3.245832 4.386448 3.881311 4.839957 13 H 3.584391 3.802413 4.356916 3.345748 4.010587 14 C 2.124727 2.363936 2.586591 2.718802 3.447582 15 H 2.410709 3.040797 2.561133 2.779570 3.166081 16 H 2.394382 2.307130 2.612724 3.404757 4.166830 6 7 8 9 10 6 C 0.000000 7 H 1.102061 0.000000 8 C 1.381601 2.151439 0.000000 9 H 2.167788 3.112506 1.101003 0.000000 10 H 2.152439 2.475244 1.098904 1.852938 0.000000 11 C 2.717806 3.446018 2.123128 2.363535 2.585270 12 H 3.404050 4.164921 2.393009 2.307983 2.610398 13 H 2.778520 3.164254 2.410827 3.041926 2.562464 14 C 3.053413 3.906951 2.902132 2.911490 3.687788 15 H 3.346687 4.012572 3.583600 3.800552 4.357160 16 H 3.880104 4.839247 3.569536 3.241076 4.383132 11 12 13 14 15 11 C 0.000000 12 H 1.100428 0.000000 13 H 1.099536 1.858393 0.000000 14 C 1.383130 2.154328 2.154804 0.000000 15 H 2.154969 3.100274 2.483170 1.099544 0.000000 16 H 2.154469 2.480205 3.100496 1.100469 1.858388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392382 -1.415071 0.509921 2 1 0 0.088926 -1.048120 1.502669 3 1 0 0.290926 -2.500280 0.369429 4 6 0 1.261410 -0.693797 -0.286181 5 1 0 1.855273 -1.214143 -1.055063 6 6 0 1.254730 0.705239 -0.285522 7 1 0 1.843809 1.232094 -1.053602 8 6 0 0.378553 1.417254 0.510824 9 1 0 0.078545 1.046514 1.503172 10 1 0 0.268121 2.501733 0.371900 11 6 0 -1.462797 0.685580 -0.251904 12 1 0 -2.007206 1.232396 0.532667 13 1 0 -1.317373 1.235369 -1.192948 14 6 0 -1.457161 -0.697539 -0.250871 15 1 0 -1.307708 -1.247782 -1.191026 16 1 0 -1.996015 -1.247783 0.535195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3729558 3.8430538 2.4446304 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1072243662 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111667592410 A.U. after 13 cycles Convg = 0.3718D-08 -V/T = 1.0052 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 -0.001465193 -0.000575146 -0.000129038 2 1 -0.000116541 0.000103772 -0.000153593 3 1 0.000278688 -0.000205125 -0.000112524 4 6 0.000890188 -0.000104099 0.000504076 5 1 0.000138442 -0.000152642 0.000089752 6 6 0.000750133 0.000284340 0.000395517 7 1 0.000118193 0.000160192 0.000063670 8 6 -0.001439066 0.000401916 0.000018620 9 1 -0.000090284 -0.000089472 -0.000109493 10 1 0.000330607 0.000134502 -0.000114431 11 6 0.001186251 0.001793212 -0.000383928 12 1 -0.000343016 -0.000086913 -0.000039316 13 1 -0.000526655 -0.000093324 0.000211372 14 6 0.001186484 -0.001695099 -0.000392399 15 1 -0.000530823 0.000070199 0.000222872 16 1 -0.000367407 0.000053689 -0.000071158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001793212 RMS 0.000598081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001561696 RMS 0.000196760 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04976 0.00949 0.01012 0.01702 0.01857 Eigenvalues --- 0.02578 0.02654 0.03071 0.04378 0.04447 Eigenvalues --- 0.04566 0.04729 0.05312 0.05562 0.05681 Eigenvalues --- 0.05823 0.05975 0.06433 0.07575 0.08308 Eigenvalues --- 0.09273 0.09713 0.09922 0.11780 0.12706 Eigenvalues --- 0.13194 0.13320 0.16659 0.27250 0.27275 Eigenvalues --- 0.30152 0.30235 0.31016 0.31068 0.31900 Eigenvalues --- 0.32138 0.36669 0.36717 0.39601 0.40038 Eigenvalues --- 0.42715 0.59742 Eigenvectors required to have negative eigenvalues: R4 R17 R8 R21 R6 1 0.34780 0.33996 0.19027 0.18196 0.17204 D2 D28 R5 R18 D74 1 0.16962 -0.16792 0.16685 0.16634 0.16205 RFO step: Lambda0=2.216689457D-05 Lambda=-3.97184142D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00284722 RMS(Int)= 0.00000851 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08066 -0.00012 0.00000 -0.00038 -0.00036 2.08030 R2 2.07673 -0.00007 0.00000 -0.00015 -0.00015 2.07658 R3 2.61112 -0.00097 0.00000 0.00019 0.00018 2.61131 R4 4.01515 0.00027 0.00000 -0.01138 -0.01138 4.00378 R5 4.55558 0.00000 0.00000 -0.01557 -0.01556 4.54002 R6 4.52473 0.00010 0.00000 -0.01265 -0.01264 4.51208 R7 4.46719 0.00011 0.00000 0.00487 0.00485 4.47204 R8 4.88795 -0.00010 0.00000 -0.01940 -0.01941 4.86854 R9 2.08266 -0.00021 0.00000 -0.00060 -0.00060 2.08206 R10 2.64382 -0.00094 0.00000 -0.00343 -0.00343 2.64039 R11 5.13779 -0.00028 0.00000 -0.00827 -0.00827 5.12952 R12 2.08259 -0.00018 0.00000 -0.00051 -0.00051 2.08209 R13 2.61085 -0.00076 0.00000 0.00070 0.00070 2.61155 R14 5.13591 -0.00023 0.00000 -0.00718 -0.00718 5.12873 R15 2.08059 -0.00010 0.00000 -0.00027 -0.00025 2.08034 R16 2.07663 -0.00003 0.00000 0.00000 0.00001 2.07663 R17 4.01213 0.00028 0.00000 -0.00840 -0.00840 4.00373 R18 4.52213 0.00009 0.00000 -0.01084 -0.01083 4.51130 R19 4.55580 0.00001 0.00000 -0.01412 -0.01412 4.54168 R20 4.46643 0.00013 0.00000 0.00613 0.00612 4.47256 R21 4.88545 -0.00008 0.00000 -0.01686 -0.01687 4.86859 R22 2.07951 -0.00018 0.00000 -0.00028 -0.00029 2.07922 R23 2.07782 -0.00008 0.00000 0.00001 0.00001 2.07783 R24 2.61374 -0.00156 0.00000 -0.00013 -0.00013 2.61361 R25 2.07784 -0.00009 0.00000 -0.00003 -0.00003 2.07780 R26 2.07959 -0.00024 0.00000 -0.00041 -0.00042 2.07917 A1 2.00306 -0.00010 0.00000 -0.00075 -0.00074 2.00232 A2 2.11631 0.00012 0.00000 -0.00041 -0.00042 2.11589 A3 2.00280 -0.00006 0.00000 0.01002 0.01002 2.01282 A4 1.25800 -0.00001 0.00000 0.00726 0.00725 1.26525 A5 2.09425 0.00004 0.00000 -0.00014 -0.00015 2.09411 A6 1.48390 -0.00013 0.00000 -0.00548 -0.00547 1.47843 A7 1.54905 -0.00017 0.00000 -0.00587 -0.00587 1.54318 A8 1.57159 0.00002 0.00000 -0.00148 -0.00149 1.57010 A9 2.21052 -0.00001 0.00000 0.00221 0.00221 2.21273 A10 0.79419 -0.00007 0.00000 0.00281 0.00282 0.79701 A11 2.08794 0.00000 0.00000 0.00040 0.00040 2.08834 A12 2.11615 -0.00002 0.00000 -0.00120 -0.00120 2.11495 A13 2.06580 0.00002 0.00000 0.00084 0.00084 2.06664 A14 2.14983 -0.00005 0.00000 0.00011 0.00011 2.14994 A15 1.56739 -0.00006 0.00000 0.00074 0.00074 1.56814 A16 2.06596 0.00002 0.00000 0.00062 0.00062 2.06658 A17 2.11607 0.00000 0.00000 -0.00111 -0.00111 2.11495 A18 1.56834 -0.00006 0.00000 -0.00011 -0.00011 1.56824 A19 2.08786 -0.00001 0.00000 0.00053 0.00053 2.08838 A20 2.14903 -0.00005 0.00000 0.00041 0.00041 2.14945 A21 2.11622 0.00009 0.00000 -0.00041 -0.00042 2.11580 A22 2.09376 0.00009 0.00000 0.00052 0.00051 2.09427 A23 2.21143 -0.00004 0.00000 0.00111 0.00111 2.21254 A24 1.57069 -0.00001 0.00000 -0.00200 -0.00200 1.56868 A25 2.00300 -0.00009 0.00000 -0.00071 -0.00070 2.00230 A26 1.25991 -0.00001 0.00000 0.00657 0.00656 1.26648 A27 2.00411 -0.00006 0.00000 0.00909 0.00909 2.01321 A28 1.54800 -0.00018 0.00000 -0.00589 -0.00589 1.54211 A29 1.48511 -0.00013 0.00000 -0.00562 -0.00561 1.47950 A30 0.79441 -0.00007 0.00000 0.00251 0.00252 0.79693 A31 0.87110 -0.00014 0.00000 0.00051 0.00050 0.87160 A32 0.83449 -0.00010 0.00000 0.00229 0.00229 0.83678 A33 2.09428 -0.00018 0.00000 -0.00065 -0.00065 2.09363 A34 1.42382 -0.00007 0.00000 -0.00489 -0.00489 1.41893 A35 1.57396 0.00004 0.00000 -0.00030 -0.00030 1.57366 A36 1.91858 -0.00006 0.00000 0.00000 0.00000 1.91858 A37 0.76255 -0.00005 0.00000 0.00124 0.00123 0.76378 A38 1.28421 -0.00002 0.00000 -0.00079 -0.00079 1.28342 A39 2.06340 -0.00015 0.00000 -0.00404 -0.00405 2.05935 A40 1.72085 0.00000 0.00000 0.00026 0.00027 1.72113 A41 1.37975 -0.00008 0.00000 -0.00278 -0.00278 1.37698 A42 1.33532 -0.00008 0.00000 -0.00411 -0.00410 1.33122 A43 2.34561 -0.00004 0.00000 0.00208 0.00208 2.34770 A44 2.01215 -0.00002 0.00000 0.00096 0.00096 2.01311 A45 2.09254 0.00009 0.00000 0.00168 0.00168 2.09421 A46 2.09453 0.00001 0.00000 -0.00031 -0.00032 2.09421 A47 1.91933 -0.00007 0.00000 -0.00033 -0.00033 1.91899 A48 0.76228 -0.00006 0.00000 0.00153 0.00153 0.76381 A49 0.87090 -0.00017 0.00000 0.00060 0.00060 0.87150 A50 1.72290 -0.00002 0.00000 -0.00027 -0.00026 1.72264 A51 2.06139 -0.00016 0.00000 -0.00319 -0.00320 2.05818 A52 1.28308 0.00000 0.00000 -0.00033 -0.00033 1.28275 A53 0.83430 -0.00016 0.00000 0.00230 0.00230 0.83660 A54 2.34603 -0.00006 0.00000 0.00195 0.00195 2.34798 A55 1.33297 -0.00008 0.00000 -0.00351 -0.00350 1.32947 A56 1.38080 -0.00005 0.00000 -0.00244 -0.00244 1.37835 A57 1.57348 0.00008 0.00000 -0.00033 -0.00033 1.57315 A58 1.42394 -0.00008 0.00000 -0.00455 -0.00455 1.41939 A59 2.09391 -0.00020 0.00000 -0.00022 -0.00022 2.09370 A60 2.09479 0.00003 0.00000 -0.00048 -0.00049 2.09430 A61 2.09271 0.00006 0.00000 0.00139 0.00139 2.09410 A62 2.01207 0.00000 0.00000 0.00110 0.00109 2.01317 D1 2.72122 0.00002 0.00000 -0.00935 -0.00936 2.71187 D2 -0.59768 0.00007 0.00000 -0.00901 -0.00901 -0.60670 D3 -0.00790 -0.00014 0.00000 -0.00550 -0.00550 -0.01339 D4 2.95638 -0.00010 0.00000 -0.00515 -0.00515 2.95123 D5 -1.47878 0.00000 0.00000 0.00169 0.00169 -1.47710 D6 1.48550 0.00004 0.00000 0.00203 0.00203 1.48753 D7 -1.98822 0.00009 0.00000 0.00175 0.00176 -1.98646 D8 0.97606 0.00014 0.00000 0.00210 0.00210 0.97816 D9 -2.96683 -0.00004 0.00000 0.00006 0.00006 -2.96677 D10 -0.00044 0.00000 0.00000 0.00032 0.00032 -0.00012 D11 -0.72751 -0.00013 0.00000 0.00075 0.00075 -0.72676 D12 -0.00037 0.00000 0.00000 0.00036 0.00036 -0.00001 D13 2.96602 0.00004 0.00000 0.00062 0.00062 2.96664 D14 2.23896 -0.00009 0.00000 0.00105 0.00105 2.24001 D15 -2.23994 0.00010 0.00000 -0.00064 -0.00064 -2.24058 D16 0.72645 0.00014 0.00000 -0.00038 -0.00038 0.72607 D17 -0.00062 0.00001 0.00000 0.00005 0.00005 -0.00057 D18 2.34486 0.00009 0.00000 -0.00163 -0.00165 2.34322 D19 1.31254 0.00001 0.00000 -0.00247 -0.00247 1.31007 D20 -2.17042 0.00003 0.00000 -0.00180 -0.00180 -2.17223 D21 -0.06980 0.00005 0.00000 -0.00186 -0.00185 -0.07165 D22 1.92684 -0.00002 0.00000 -0.00318 -0.00318 1.92366 D23 -1.76669 0.00005 0.00000 0.00007 0.00006 -1.76663 D24 -2.79902 -0.00003 0.00000 -0.00076 -0.00076 -2.79978 D25 0.00121 -0.00001 0.00000 -0.00010 -0.00010 0.00111 D26 2.10184 0.00001 0.00000 -0.00015 -0.00015 2.10169 D27 -2.18471 -0.00006 0.00000 -0.00148 -0.00147 -2.18619 D28 0.59806 -0.00008 0.00000 0.00819 0.00820 0.60626 D29 -2.95785 0.00013 0.00000 0.00633 0.00633 -2.95152 D30 -0.97883 -0.00011 0.00000 -0.00130 -0.00130 -0.98013 D31 -1.48606 -0.00003 0.00000 -0.00135 -0.00135 -1.48741 D32 -2.72089 -0.00004 0.00000 0.00846 0.00847 -2.71243 D33 0.00638 0.00017 0.00000 0.00660 0.00660 0.01298 D34 1.98540 -0.00006 0.00000 -0.00103 -0.00103 1.98437 D35 1.47817 0.00001 0.00000 -0.00108 -0.00108 1.47709 D36 1.76596 -0.00003 0.00000 0.00043 0.00044 1.76640 D37 2.79848 0.00002 0.00000 0.00090 0.00090 2.79938 D38 2.18741 0.00005 0.00000 0.00148 0.00148 2.18888 D39 -2.09909 -0.00003 0.00000 -0.00024 -0.00024 -2.09933 D40 0.00121 -0.00001 0.00000 -0.00010 -0.00010 0.00111 D41 -2.34499 -0.00007 0.00000 0.00132 0.00133 -2.34366 D42 -1.31247 -0.00002 0.00000 0.00179 0.00178 -1.31069 D43 -1.92355 0.00001 0.00000 0.00237 0.00236 -1.92118 D44 0.07315 -0.00007 0.00000 0.00065 0.00065 0.07379 D45 2.17344 -0.00006 0.00000 0.00079 0.00079 2.17423 D46 0.40292 -0.00011 0.00000 0.00125 0.00125 0.40417 D47 0.86094 -0.00015 0.00000 0.00063 0.00063 0.86157 D48 0.35399 -0.00008 0.00000 0.00083 0.00083 0.35483 D49 -0.00062 0.00001 0.00000 0.00005 0.00005 -0.00057 D50 -1.40318 0.00006 0.00000 0.00547 0.00547 -1.39771 D51 2.18627 -0.00016 0.00000 0.00012 0.00012 2.18639 D52 -0.00184 -0.00001 0.00000 0.00019 0.00019 -0.00164 D53 0.45619 -0.00004 0.00000 -0.00043 -0.00043 0.45575 D54 -0.05076 0.00002 0.00000 -0.00023 -0.00023 -0.05099 D55 -0.40538 0.00011 0.00000 -0.00101 -0.00101 -0.40639 D56 -1.80793 0.00017 0.00000 0.00441 0.00441 -1.80352 D57 1.78152 -0.00005 0.00000 -0.00094 -0.00094 1.78058 D58 -0.45920 0.00002 0.00000 0.00083 0.00083 -0.45836 D59 -0.00118 -0.00001 0.00000 0.00021 0.00021 -0.00097 D60 -0.50813 0.00005 0.00000 0.00041 0.00041 -0.50771 D61 -0.86274 0.00014 0.00000 -0.00037 -0.00037 -0.86311 D62 -2.26530 0.00019 0.00000 0.00505 0.00505 -2.26025 D63 1.32416 -0.00003 0.00000 -0.00030 -0.00030 1.32386 D64 0.04532 -0.00003 0.00000 0.00075 0.00075 0.04607 D65 0.50334 -0.00006 0.00000 0.00013 0.00012 0.50346 D66 -0.00361 0.00000 0.00000 0.00033 0.00033 -0.00328 D67 -0.35822 0.00009 0.00000 -0.00045 -0.00045 -0.35868 D68 -1.76078 0.00015 0.00000 0.00497 0.00497 -1.75581 D69 1.82867 -0.00007 0.00000 -0.00038 -0.00038 1.82829 D70 -1.78469 0.00004 0.00000 0.00157 0.00157 -1.78312 D71 -1.32667 0.00001 0.00000 0.00095 0.00095 -1.32572 D72 -1.83362 0.00007 0.00000 0.00115 0.00115 -1.83246 D73 -2.18823 0.00016 0.00000 0.00037 0.00037 -2.18786 D74 2.69240 0.00021 0.00000 0.00579 0.00579 2.69819 D75 -0.00134 0.00000 0.00000 0.00044 0.00044 -0.00090 D76 1.80564 -0.00018 0.00000 -0.00456 -0.00456 1.80108 D77 2.26366 -0.00021 0.00000 -0.00518 -0.00519 2.25847 D78 1.75671 -0.00015 0.00000 -0.00498 -0.00498 1.75173 D79 1.40210 -0.00006 0.00000 -0.00576 -0.00576 1.39633 D80 -0.00046 0.00000 0.00000 -0.00034 -0.00034 -0.00080 D81 -2.69419 -0.00022 0.00000 -0.00569 -0.00569 -2.69988 Item Value Threshold Converged? Maximum Force 0.001562 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.015557 0.001800 NO RMS Displacement 0.002847 0.001200 NO Predicted change in Energy=-8.821907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387161 1.414351 0.498867 2 1 0 -0.114761 1.048145 1.500645 3 1 0 -0.272319 2.498196 0.358776 4 6 0 -1.243091 0.699426 -0.317074 5 1 0 -1.816972 1.223902 -1.097781 6 6 0 -1.243952 -0.697810 -0.316934 7 1 0 -1.818513 -1.221683 -1.097565 8 6 0 -0.388728 -1.413696 0.499119 9 1 0 -0.115481 -1.047347 1.500636 10 1 0 -0.275321 -2.497788 0.359540 11 6 0 1.468384 -0.692521 -0.221891 12 1 0 1.991319 -1.243762 0.573898 13 1 0 1.336079 -1.241036 -1.165617 14 6 0 1.469601 0.690541 -0.220475 15 1 0 1.339028 1.241292 -1.163122 16 1 0 1.992811 1.239111 0.576939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100850 0.000000 3 H 1.098879 1.852387 0.000000 4 C 1.381844 2.167680 2.152846 0.000000 5 H 2.151723 3.111307 2.476153 1.101780 0.000000 6 C 2.420919 2.761707 3.408095 1.397237 2.151988 7 H 3.397946 3.847802 4.283590 2.151961 2.445586 8 C 2.828048 2.671848 3.916139 2.421031 3.398072 9 H 2.671574 2.095491 3.728178 2.761664 3.847780 10 H 3.916216 3.728476 4.995985 3.408308 4.283859 11 C 2.898525 2.916058 3.680746 3.049372 3.903001 12 H 3.567684 3.247656 4.378651 3.877012 4.836007 13 H 3.576471 3.801873 4.346559 3.337295 4.002780 14 C 2.118707 2.366504 2.576322 2.714426 3.443211 15 H 2.402475 3.040800 2.548022 2.770696 3.156724 16 H 2.387692 2.309017 2.600712 3.400233 4.161654 6 7 8 9 10 6 C 0.000000 7 H 1.101793 0.000000 8 C 1.381971 2.151873 0.000000 9 H 2.167760 3.111488 1.100868 0.000000 10 H 2.153087 2.476498 1.098908 1.852411 0.000000 11 C 2.714006 3.442456 2.118682 2.366776 2.576346 12 H 3.399798 4.160420 2.387277 2.309985 2.599267 13 H 2.769823 3.155385 2.403356 3.041948 2.549930 14 C 3.049622 3.903535 2.898106 2.914612 3.680572 15 H 3.338853 4.005073 3.577310 3.801193 4.348027 16 H 3.876507 4.835872 3.565833 3.244379 4.376768 11 12 13 14 15 11 C 0.000000 12 H 1.100277 0.000000 13 H 1.099542 1.858833 0.000000 14 C 1.383063 2.155168 2.154556 0.000000 15 H 2.154596 3.101325 2.482331 1.099527 0.000000 16 H 2.155077 2.482875 3.101439 1.100249 1.858831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383709 -1.413918 0.510324 2 1 0 0.087838 -1.048205 1.505605 3 1 0 0.273483 -2.497884 0.367490 4 6 0 1.257318 -0.697799 -0.285587 5 1 0 1.849693 -1.221439 -1.052927 6 6 0 1.256425 0.699437 -0.285255 7 1 0 1.848165 1.224146 -1.052374 8 6 0 0.381727 1.414129 0.510962 9 1 0 0.085933 1.047286 1.505871 10 1 0 0.270209 2.498099 0.368941 11 6 0 -1.457372 0.690744 -0.252741 12 1 0 -1.999197 1.241210 0.530854 13 1 0 -1.304043 1.239568 -1.193100 14 6 0 -1.456889 -0.692319 -0.251525 15 1 0 -1.303938 -1.242762 -1.190981 16 1 0 -1.997648 -1.241663 0.533553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3802157 3.8546046 2.4518675 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1914447595 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111658203848 A.U. after 11 cycles Convg = 0.7988D-08 -V/T = 1.0052 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 0.000123639 0.000119163 0.000189905 2 1 -0.000056347 -0.000010888 0.000001737 3 1 0.000024848 0.000020648 -0.000015181 4 6 -0.000071431 -0.000039583 -0.000054500 5 1 0.000051223 0.000014604 -0.000088994 6 6 -0.000005106 -0.000058397 0.000008270 7 1 0.000057252 -0.000019352 -0.000070431 8 6 0.000058188 -0.000043405 0.000089688 9 1 -0.000058911 0.000003772 -0.000013215 10 1 0.000012416 0.000011515 -0.000027137 11 6 -0.000281471 0.000027732 0.000154029 12 1 0.000168453 0.000015509 -0.000138969 13 1 0.000031270 -0.000063430 -0.000005403 14 6 -0.000276147 -0.000038717 0.000125998 15 1 0.000037485 0.000062004 -0.000021616 16 1 0.000184640 -0.000001176 -0.000134181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281471 RMS 0.000094512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163404 RMS 0.000029155 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 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05269 0.00953 0.01064 0.01734 0.01857 Eigenvalues --- 0.02457 0.02652 0.03072 0.04375 0.04444 Eigenvalues --- 0.04532 0.04724 0.05312 0.05560 0.05650 Eigenvalues --- 0.05829 0.05949 0.06423 0.07578 0.08306 Eigenvalues --- 0.09285 0.09719 0.09927 0.11760 0.12688 Eigenvalues --- 0.13176 0.13316 0.16660 0.27222 0.27246 Eigenvalues --- 0.30142 0.30242 0.30992 0.31062 0.31909 Eigenvalues --- 0.32135 0.36669 0.36704 0.39579 0.40092 Eigenvalues --- 0.42732 0.60478 Eigenvectors required to have negative eigenvalues: R4 R17 R8 R21 R6 1 0.34901 0.34121 0.19550 0.18763 0.17438 R18 R5 R19 D2 D81 1 0.16858 0.16821 0.16343 0.16306 -0.16233 RFO step: Lambda0=2.303171738D-07 Lambda=-1.38189970D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031703 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08030 -0.00002 0.00000 -0.00001 -0.00001 2.08030 R2 2.07658 0.00002 0.00000 0.00003 0.00003 2.07660 R3 2.61131 0.00016 0.00000 0.00011 0.00011 2.61142 R4 4.00378 -0.00002 0.00000 0.00122 0.00122 4.00500 R5 4.54002 0.00000 0.00000 0.00067 0.00067 4.54069 R6 4.51208 0.00001 0.00000 0.00155 0.00155 4.51363 R7 4.47204 0.00003 0.00000 0.00108 0.00108 4.47312 R8 4.86854 0.00000 0.00000 0.00073 0.00073 4.86927 R9 2.08206 0.00004 0.00000 0.00012 0.00012 2.08218 R10 2.64039 0.00011 0.00000 0.00038 0.00038 2.64077 R11 5.12952 -0.00004 0.00000 -0.00034 -0.00034 5.12918 R12 2.08209 0.00003 0.00000 0.00007 0.00007 2.08216 R13 2.61155 0.00004 0.00000 -0.00020 -0.00020 2.61134 R14 5.12873 -0.00007 0.00000 -0.00058 -0.00058 5.12814 R15 2.08034 -0.00002 0.00000 -0.00003 -0.00003 2.08031 R16 2.07663 -0.00001 0.00000 -0.00006 -0.00006 2.07658 R17 4.00373 -0.00002 0.00000 0.00060 0.00060 4.00433 R18 4.51130 0.00002 0.00000 0.00116 0.00116 4.51246 R19 4.54168 -0.00002 0.00000 0.00017 0.00017 4.54186 R20 4.47256 0.00002 0.00000 0.00073 0.00073 4.47329 R21 4.86859 -0.00001 0.00000 0.00015 0.00015 4.86873 R22 2.07922 -0.00002 0.00000 -0.00005 -0.00005 2.07918 R23 2.07783 0.00003 0.00000 0.00001 0.00001 2.07784 R24 2.61361 0.00002 0.00000 -0.00038 -0.00038 2.61323 R25 2.07780 0.00003 0.00000 0.00004 0.00004 2.07784 R26 2.07917 0.00000 0.00000 0.00001 0.00001 2.07918 A1 2.00232 0.00003 0.00000 0.00012 0.00012 2.00244 A2 2.11589 -0.00003 0.00000 0.00003 0.00003 2.11591 A3 2.01282 0.00004 0.00000 -0.00007 -0.00007 2.01275 A4 1.26525 0.00004 0.00000 0.00024 0.00024 1.26549 A5 2.09411 0.00001 0.00000 0.00025 0.00025 2.09435 A6 1.47843 -0.00001 0.00000 -0.00024 -0.00024 1.47819 A7 1.54318 0.00001 0.00000 -0.00024 -0.00024 1.54294 A8 1.57010 -0.00005 0.00000 -0.00060 -0.00060 1.56950 A9 2.21273 -0.00006 0.00000 -0.00088 -0.00088 2.21185 A10 0.79701 0.00000 0.00000 -0.00031 -0.00031 0.79670 A11 2.08834 -0.00002 0.00000 0.00004 0.00004 2.08838 A12 2.11495 0.00001 0.00000 0.00018 0.00018 2.11513 A13 2.06664 0.00001 0.00000 -0.00031 -0.00031 2.06633 A14 2.14994 -0.00003 0.00000 -0.00075 -0.00075 2.14919 A15 1.56814 0.00000 0.00000 -0.00014 -0.00014 1.56800 A16 2.06658 0.00002 0.00000 -0.00020 -0.00020 2.06639 A17 2.11495 0.00000 0.00000 0.00012 0.00012 2.11507 A18 1.56824 -0.00001 0.00000 -0.00001 -0.00001 1.56823 A19 2.08838 -0.00002 0.00000 -0.00001 -0.00001 2.08837 A20 2.14945 -0.00003 0.00000 -0.00077 -0.00077 2.14867 A21 2.11580 -0.00001 0.00000 0.00005 0.00005 2.11585 A22 2.09427 -0.00001 0.00000 0.00008 0.00008 2.09435 A23 2.21254 -0.00005 0.00000 -0.00061 -0.00061 2.21193 A24 1.56868 -0.00004 0.00000 -0.00041 -0.00041 1.56827 A25 2.00230 0.00002 0.00000 0.00012 0.00012 2.00242 A26 1.26648 0.00003 0.00000 0.00030 0.00030 1.26678 A27 2.01321 0.00003 0.00000 0.00009 0.00009 2.01330 A28 1.54211 0.00001 0.00000 -0.00020 -0.00020 1.54191 A29 1.47950 -0.00001 0.00000 -0.00027 -0.00027 1.47922 A30 0.79693 0.00000 0.00000 -0.00024 -0.00024 0.79669 A31 0.87160 0.00001 0.00000 -0.00001 -0.00001 0.87159 A32 0.83678 0.00001 0.00000 0.00002 0.00002 0.83679 A33 2.09363 0.00005 0.00000 0.00044 0.00044 2.09407 A34 1.41893 -0.00001 0.00000 -0.00017 -0.00017 1.41876 A35 1.57366 0.00002 0.00000 0.00010 0.00010 1.57376 A36 1.91858 0.00003 0.00000 0.00010 0.00010 1.91868 A37 0.76378 0.00000 0.00000 -0.00005 -0.00005 0.76373 A38 1.28342 0.00004 0.00000 0.00050 0.00050 1.28391 A39 2.05935 -0.00002 0.00000 -0.00030 -0.00030 2.05905 A40 1.72113 0.00002 0.00000 0.00009 0.00009 1.72121 A41 1.37698 0.00002 0.00000 0.00026 0.00026 1.37724 A42 1.33122 -0.00002 0.00000 -0.00026 -0.00026 1.33096 A43 2.34770 0.00003 0.00000 0.00010 0.00010 2.34779 A44 2.01311 -0.00002 0.00000 -0.00040 -0.00040 2.01271 A45 2.09421 -0.00002 0.00000 0.00001 0.00001 2.09423 A46 2.09421 0.00002 0.00000 0.00024 0.00024 2.09446 A47 1.91899 0.00003 0.00000 0.00010 0.00010 1.91909 A48 0.76381 0.00001 0.00000 -0.00011 -0.00011 0.76369 A49 0.87150 0.00003 0.00000 0.00000 0.00000 0.87150 A50 1.72264 0.00002 0.00000 0.00008 0.00008 1.72273 A51 2.05818 0.00000 0.00000 -0.00037 -0.00037 2.05782 A52 1.28275 0.00003 0.00000 0.00045 0.00045 1.28320 A53 0.83660 0.00004 0.00000 0.00007 0.00007 0.83667 A54 2.34798 0.00003 0.00000 0.00006 0.00006 2.34804 A55 1.32947 -0.00001 0.00000 -0.00025 -0.00025 1.32922 A56 1.37835 0.00001 0.00000 0.00014 0.00014 1.37849 A57 1.57315 -0.00001 0.00000 0.00005 0.00005 1.57320 A58 1.41939 0.00000 0.00000 -0.00021 -0.00021 1.41918 A59 2.09370 0.00006 0.00000 0.00040 0.00040 2.09410 A60 2.09430 0.00001 0.00000 0.00026 0.00026 2.09456 A61 2.09410 -0.00001 0.00000 0.00010 0.00009 2.09420 A62 2.01317 -0.00003 0.00000 -0.00044 -0.00044 2.01273 D1 2.71187 0.00003 0.00000 0.00130 0.00130 2.71317 D2 -0.60670 0.00001 0.00000 0.00068 0.00068 -0.60602 D3 -0.01339 -0.00001 0.00000 0.00017 0.00017 -0.01322 D4 2.95123 -0.00003 0.00000 -0.00045 -0.00045 2.95078 D5 -1.47710 0.00003 0.00000 0.00081 0.00081 -1.47629 D6 1.48753 0.00001 0.00000 0.00018 0.00018 1.48771 D7 -1.98646 0.00003 0.00000 0.00112 0.00112 -1.98534 D8 0.97816 0.00001 0.00000 0.00049 0.00049 0.97866 D9 -2.96677 0.00002 0.00000 0.00049 0.00049 -2.96629 D10 -0.00012 0.00000 0.00000 -0.00007 -0.00007 -0.00019 D11 -0.72676 -0.00001 0.00000 -0.00054 -0.00054 -0.72730 D12 -0.00001 0.00000 0.00000 -0.00009 -0.00009 -0.00010 D13 2.96664 -0.00002 0.00000 -0.00065 -0.00065 2.96599 D14 2.24001 -0.00004 0.00000 -0.00112 -0.00112 2.23888 D15 -2.24058 0.00003 0.00000 0.00105 0.00105 -2.23954 D16 0.72607 0.00001 0.00000 0.00049 0.00049 0.72656 D17 -0.00057 0.00000 0.00000 0.00002 0.00002 -0.00055 D18 2.34322 -0.00001 0.00000 0.00073 0.00073 2.34395 D19 1.31007 0.00001 0.00000 0.00092 0.00092 1.31099 D20 -2.17223 0.00001 0.00000 0.00080 0.00080 -2.17142 D21 -0.07165 0.00003 0.00000 0.00108 0.00108 -0.07057 D22 1.92366 0.00000 0.00000 0.00049 0.00049 1.92415 D23 -1.76663 -0.00002 0.00000 -0.00011 -0.00011 -1.76674 D24 -2.79978 0.00001 0.00000 0.00008 0.00008 -2.79969 D25 0.00111 0.00001 0.00000 -0.00003 -0.00003 0.00108 D26 2.10169 0.00002 0.00000 0.00024 0.00024 2.10193 D27 -2.18619 -0.00001 0.00000 -0.00035 -0.00035 -2.18653 D28 0.60626 0.00000 0.00000 -0.00047 -0.00047 0.60579 D29 -2.95152 0.00002 0.00000 0.00025 0.00025 -2.95127 D30 -0.98013 -0.00001 0.00000 -0.00055 -0.00055 -0.98069 D31 -1.48741 -0.00001 0.00000 -0.00031 -0.00031 -1.48772 D32 -2.71243 -0.00002 0.00000 -0.00105 -0.00105 -2.71348 D33 0.01298 0.00000 0.00000 -0.00034 -0.00034 0.01265 D34 1.98437 -0.00003 0.00000 -0.00114 -0.00114 1.98323 D35 1.47709 -0.00003 0.00000 -0.00090 -0.00090 1.47619 D36 1.76640 0.00001 0.00000 -0.00001 -0.00001 1.76639 D37 2.79938 0.00000 0.00000 -0.00008 -0.00008 2.79930 D38 2.18888 0.00001 0.00000 0.00024 0.00024 2.18912 D39 -2.09933 -0.00002 0.00000 -0.00028 -0.00028 -2.09961 D40 0.00111 0.00001 0.00000 -0.00003 -0.00003 0.00108 D41 -2.34366 0.00000 0.00000 -0.00061 -0.00061 -2.34427 D42 -1.31069 -0.00001 0.00000 -0.00068 -0.00068 -1.31137 D43 -1.92118 0.00001 0.00000 -0.00037 -0.00037 -1.92155 D44 0.07379 -0.00002 0.00000 -0.00088 -0.00088 0.07291 D45 2.17423 0.00000 0.00000 -0.00064 -0.00064 2.17360 D46 0.40417 0.00003 0.00000 0.00016 0.00016 0.40433 D47 0.86157 0.00002 0.00000 0.00002 0.00002 0.86158 D48 0.35483 0.00003 0.00000 0.00019 0.00019 0.35501 D49 -0.00057 0.00000 0.00000 0.00002 0.00002 -0.00056 D50 -1.39771 0.00000 0.00000 0.00026 0.00026 -1.39745 D51 2.18639 0.00007 0.00000 0.00058 0.00058 2.18698 D52 -0.00164 0.00001 0.00000 0.00006 0.00006 -0.00158 D53 0.45575 0.00000 0.00000 -0.00008 -0.00008 0.45567 D54 -0.05099 0.00000 0.00000 0.00009 0.00009 -0.05090 D55 -0.40639 -0.00003 0.00000 -0.00008 -0.00008 -0.40647 D56 -1.80352 -0.00002 0.00000 0.00016 0.00016 -1.80337 D57 1.78058 0.00004 0.00000 0.00048 0.00048 1.78106 D58 -0.45836 0.00002 0.00000 0.00016 0.00016 -0.45821 D59 -0.00097 0.00001 0.00000 0.00002 0.00002 -0.00095 D60 -0.50771 0.00001 0.00000 0.00019 0.00019 -0.50752 D61 -0.86311 -0.00002 0.00000 0.00002 0.00002 -0.86309 D62 -2.26025 -0.00001 0.00000 0.00026 0.00026 -2.25999 D63 1.32386 0.00005 0.00000 0.00058 0.00058 1.32444 D64 0.04607 0.00001 0.00000 0.00007 0.00007 0.04614 D65 0.50346 -0.00001 0.00000 -0.00007 -0.00007 0.50339 D66 -0.00328 0.00000 0.00000 0.00010 0.00010 -0.00318 D67 -0.35868 -0.00003 0.00000 -0.00007 -0.00007 -0.35875 D68 -1.75581 -0.00002 0.00000 0.00017 0.00017 -1.75564 D69 1.82829 0.00004 0.00000 0.00049 0.00049 1.82878 D70 -1.78312 -0.00003 0.00000 -0.00046 -0.00046 -1.78358 D71 -1.32572 -0.00004 0.00000 -0.00060 -0.00060 -1.32633 D72 -1.83246 -0.00004 0.00000 -0.00043 -0.00043 -1.83289 D73 -2.18786 -0.00007 0.00000 -0.00060 -0.00060 -2.18846 D74 2.69819 -0.00006 0.00000 -0.00036 -0.00036 2.69783 D75 -0.00090 0.00000 0.00000 -0.00004 -0.00004 -0.00093 D76 1.80108 0.00003 0.00000 0.00000 0.00000 1.80108 D77 2.25847 0.00002 0.00000 -0.00014 -0.00014 2.25833 D78 1.75173 0.00002 0.00000 0.00003 0.00003 1.75176 D79 1.39633 -0.00001 0.00000 -0.00014 -0.00014 1.39619 D80 -0.00080 0.00000 0.00000 0.00010 0.00010 -0.00070 D81 -2.69988 0.00006 0.00000 0.00042 0.00042 -2.69946 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001506 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-5.757489D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0002 ! ! R4 R(1,14) 2.1187 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4025 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3877 -DE/DX = 0.0 ! ! R7 R(2,14) 2.3665 -DE/DX = 0.0 ! ! R8 R(3,14) 2.5763 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3972 -DE/DX = 0.0001 ! ! R11 R(4,14) 2.7144 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R13 R(6,8) 1.382 -DE/DX = 0.0 ! ! R14 R(6,11) 2.714 -DE/DX = -0.0001 ! ! R15 R(8,9) 1.1009 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R17 R(8,11) 2.1187 -DE/DX = 0.0 ! ! R18 R(8,12) 2.3873 -DE/DX = 0.0 ! ! R19 R(8,13) 2.4034 -DE/DX = 0.0 ! ! R20 R(9,11) 2.3668 -DE/DX = 0.0 ! ! R21 R(10,11) 2.5763 -DE/DX = 0.0 ! ! R22 R(11,12) 1.1003 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0995 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3831 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0995 -DE/DX = 0.0 ! ! R26 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7247 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2314 -DE/DX = 0.0 ! ! A3 A(2,1,15) 115.3262 -DE/DX = 0.0 ! ! A4 A(2,1,16) 72.4934 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.9835 -DE/DX = 0.0 ! ! A6 A(3,1,15) 84.7079 -DE/DX = 0.0 ! ! A7 A(3,1,16) 88.4177 -DE/DX = 0.0 ! ! A8 A(4,1,15) 89.9601 -DE/DX = 0.0 ! ! A9 A(4,1,16) 126.78 -DE/DX = -0.0001 ! ! A10 A(15,1,16) 45.6653 -DE/DX = 0.0 ! ! A11 A(1,4,5) 119.6533 -DE/DX = 0.0 ! ! A12 A(1,4,6) 121.1776 -DE/DX = 0.0 ! ! A13 A(5,4,6) 118.4099 -DE/DX = 0.0 ! ! A14 A(5,4,14) 123.1826 -DE/DX = 0.0 ! ! A15 A(6,4,14) 89.8475 -DE/DX = 0.0 ! ! A16 A(4,6,7) 118.4064 -DE/DX = 0.0 ! ! A17 A(4,6,8) 121.1778 -DE/DX = 0.0 ! ! A18 A(4,6,11) 89.8532 -DE/DX = 0.0 ! ! A19 A(7,6,8) 119.6556 -DE/DX = 0.0 ! ! A20 A(7,6,11) 123.1543 -DE/DX = 0.0 ! ! A21 A(6,8,9) 121.2266 -DE/DX = 0.0 ! ! A22 A(6,8,10) 119.9931 -DE/DX = 0.0 ! ! A23 A(6,8,12) 126.7691 -DE/DX = 0.0 ! ! A24 A(6,8,13) 89.8789 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.7231 -DE/DX = 0.0 ! ! A26 A(9,8,12) 72.5638 -DE/DX = 0.0 ! ! A27 A(9,8,13) 115.3483 -DE/DX = 0.0 ! ! A28 A(10,8,12) 88.3563 -DE/DX = 0.0 ! ! A29 A(10,8,13) 84.769 -DE/DX = 0.0 ! ! A30 A(12,8,13) 45.6604 -DE/DX = 0.0 ! ! A31 A(6,11,9) 49.9391 -DE/DX = 0.0 ! ! A32 A(6,11,10) 47.9438 -DE/DX = 0.0 ! ! A33 A(6,11,12) 119.9561 -DE/DX = 0.0 ! ! A34 A(6,11,13) 81.2988 -DE/DX = 0.0 ! ! A35 A(6,11,14) 90.1641 -DE/DX = 0.0 ! ! A36 A(8,11,14) 109.9263 -DE/DX = 0.0 ! ! A37 A(9,11,10) 43.7613 -DE/DX = 0.0 ! ! A38 A(9,11,12) 73.5345 -DE/DX = 0.0 ! ! A39 A(9,11,13) 117.9919 -DE/DX = 0.0 ! ! A40 A(9,11,14) 98.6132 -DE/DX = 0.0 ! ! A41 A(10,11,12) 78.8949 -DE/DX = 0.0 ! ! A42 A(10,11,13) 76.2732 -DE/DX = 0.0 ! ! A43 A(10,11,14) 134.5131 -DE/DX = 0.0 ! ! A44 A(12,11,13) 115.3426 -DE/DX = 0.0 ! ! A45 A(12,11,14) 119.9896 -DE/DX = 0.0 ! ! A46 A(13,11,14) 119.9895 -DE/DX = 0.0 ! ! A47 A(1,14,11) 109.9502 -DE/DX = 0.0 ! ! A48 A(2,14,3) 43.7629 -DE/DX = 0.0 ! ! A49 A(2,14,4) 49.9332 -DE/DX = 0.0 ! ! A50 A(2,14,11) 98.7003 -DE/DX = 0.0 ! ! A51 A(2,14,15) 117.9253 -DE/DX = 0.0 ! ! A52 A(2,14,16) 73.4963 -DE/DX = 0.0 ! ! A53 A(3,14,4) 47.9337 -DE/DX = 0.0 ! ! A54 A(3,14,11) 134.5295 -DE/DX = 0.0 ! ! A55 A(3,14,15) 76.1732 -DE/DX = 0.0 ! ! A56 A(3,14,16) 78.9738 -DE/DX = 0.0 ! ! A57 A(4,14,11) 90.135 -DE/DX = 0.0 ! ! A58 A(4,14,15) 81.3251 -DE/DX = 0.0 ! ! A59 A(4,14,16) 119.9599 -DE/DX = 0.0001 ! ! A60 A(11,14,15) 119.9944 -DE/DX = 0.0 ! ! A61 A(11,14,16) 119.9833 -DE/DX = 0.0 ! ! A62 A(15,14,16) 115.3459 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.3785 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -34.7611 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.7673 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 169.0931 -DE/DX = 0.0 ! ! D5 D(15,1,4,5) -84.6314 -DE/DX = 0.0 ! ! D6 D(15,1,4,6) 85.2289 -DE/DX = 0.0 ! ! D7 D(16,1,4,5) -113.8157 -DE/DX = 0.0 ! ! D8 D(16,1,4,6) 56.0447 -DE/DX = 0.0 ! ! D9 D(1,4,6,7) -169.9837 -DE/DX = 0.0 ! ! D10 D(1,4,6,8) -0.007 -DE/DX = 0.0 ! ! D11 D(1,4,6,11) -41.6402 -DE/DX = 0.0 ! ! D12 D(5,4,6,7) -0.0006 -DE/DX = 0.0 ! ! D13 D(5,4,6,8) 169.9761 -DE/DX = 0.0 ! ! D14 D(5,4,6,11) 128.3429 -DE/DX = 0.0 ! ! D15 D(14,4,6,7) -128.376 -DE/DX = 0.0 ! ! D16 D(14,4,6,8) 41.6007 -DE/DX = 0.0 ! ! D17 D(14,4,6,11) -0.0325 -DE/DX = 0.0 ! ! D18 D(5,4,14,2) 134.2565 -DE/DX = 0.0 ! ! D19 D(5,4,14,3) 75.0614 -DE/DX = 0.0 ! ! D20 D(5,4,14,11) -124.4594 -DE/DX = 0.0 ! ! D21 D(5,4,14,15) -4.1053 -DE/DX = 0.0 ! ! D22 D(5,4,14,16) 110.2176 -DE/DX = 0.0 ! ! D23 D(6,4,14,2) -101.2203 -DE/DX = 0.0 ! ! D24 D(6,4,14,3) -160.4154 -DE/DX = 0.0 ! ! D25 D(6,4,14,11) 0.0638 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 120.4179 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) -125.2592 -DE/DX = 0.0 ! ! D28 D(4,6,8,9) 34.736 -DE/DX = 0.0 ! ! D29 D(4,6,8,10) -169.1095 -DE/DX = 0.0 ! ! D30 D(4,6,8,12) -56.1574 -DE/DX = 0.0 ! ! D31 D(4,6,8,13) -85.2224 -DE/DX = 0.0 ! ! D32 D(7,6,8,9) -155.4106 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 0.7439 -DE/DX = 0.0 ! ! D34 D(7,6,8,12) 113.696 -DE/DX = 0.0 ! ! D35 D(7,6,8,13) 84.631 -DE/DX = 0.0 ! ! D36 D(4,6,11,9) 101.2074 -DE/DX = 0.0 ! ! D37 D(4,6,11,10) 160.3926 -DE/DX = 0.0 ! ! D38 D(4,6,11,12) 125.4136 -DE/DX = 0.0 ! ! D39 D(4,6,11,13) -120.2825 -DE/DX = 0.0 ! ! D40 D(4,6,11,14) 0.0638 -DE/DX = 0.0 ! ! D41 D(7,6,11,9) -134.282 -DE/DX = 0.0 ! ! D42 D(7,6,11,10) -75.0967 -DE/DX = 0.0 ! ! D43 D(7,6,11,12) -110.0757 -DE/DX = 0.0 ! ! D44 D(7,6,11,13) 4.2281 -DE/DX = 0.0 ! ! D45 D(7,6,11,14) 124.5744 -DE/DX = 0.0 ! ! D46 D(6,11,14,1) 23.1575 -DE/DX = 0.0 ! ! D47 D(6,11,14,2) 49.3641 -DE/DX = 0.0 ! ! D48 D(6,11,14,3) 20.3301 -DE/DX = 0.0 ! ! D49 D(6,11,14,4) -0.0329 -DE/DX = 0.0 ! ! D50 D(6,11,14,15) -80.0827 -DE/DX = 0.0 ! ! D51 D(6,11,14,16) 125.2712 -DE/DX = 0.0001 ! ! D52 D(8,11,14,1) -0.094 -DE/DX = 0.0 ! ! D53 D(8,11,14,2) 26.1126 -DE/DX = 0.0 ! ! D54 D(8,11,14,3) -2.9214 -DE/DX = 0.0 ! ! D55 D(8,11,14,4) -23.2844 -DE/DX = 0.0 ! ! D56 D(8,11,14,15) -103.3342 -DE/DX = 0.0 ! ! D57 D(8,11,14,16) 102.0196 -DE/DX = 0.0 ! ! D58 D(9,11,14,1) -26.2623 -DE/DX = 0.0 ! ! D59 D(9,11,14,2) -0.0557 -DE/DX = 0.0 ! ! D60 D(9,11,14,3) -29.0897 -DE/DX = 0.0 ! ! D61 D(9,11,14,4) -49.4527 -DE/DX = 0.0 ! ! D62 D(9,11,14,15) -129.5026 -DE/DX = 0.0 ! ! D63 D(9,11,14,16) 75.8513 -DE/DX = 0.0001 ! ! D64 D(10,11,14,1) 2.6396 -DE/DX = 0.0 ! ! D65 D(10,11,14,2) 28.8463 -DE/DX = 0.0 ! ! D66 D(10,11,14,3) -0.1877 -DE/DX = 0.0 ! ! D67 D(10,11,14,4) -20.5507 -DE/DX = 0.0 ! ! D68 D(10,11,14,15) -100.6006 -DE/DX = 0.0 ! ! D69 D(10,11,14,16) 104.7533 -DE/DX = 0.0 ! ! D70 D(12,11,14,1) -102.1651 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -75.9584 -DE/DX = 0.0 ! ! D72 D(12,11,14,3) -104.9924 -DE/DX = 0.0 ! ! D73 D(12,11,14,4) -125.3554 -DE/DX = -0.0001 ! ! D74 D(12,11,14,15) 154.5947 -DE/DX = -0.0001 ! ! D75 D(12,11,14,16) -0.0514 -DE/DX = 0.0 ! ! D76 D(13,11,14,1) 103.1944 -DE/DX = 0.0 ! ! D77 D(13,11,14,2) 129.401 -DE/DX = 0.0 ! ! D78 D(13,11,14,3) 100.367 -DE/DX = 0.0 ! ! D79 D(13,11,14,4) 80.004 -DE/DX = 0.0 ! ! D80 D(13,11,14,15) -0.0458 -DE/DX = 0.0 ! ! D81 D(13,11,14,16) -154.692 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387161 1.414351 0.498867 2 1 0 -0.114761 1.048145 1.500645 3 1 0 -0.272319 2.498196 0.358776 4 6 0 -1.243091 0.699426 -0.317074 5 1 0 -1.816972 1.223902 -1.097781 6 6 0 -1.243952 -0.697810 -0.316934 7 1 0 -1.818513 -1.221683 -1.097565 8 6 0 -0.388728 -1.413696 0.499119 9 1 0 -0.115481 -1.047347 1.500636 10 1 0 -0.275321 -2.497788 0.359540 11 6 0 1.468384 -0.692521 -0.221891 12 1 0 1.991319 -1.243762 0.573898 13 1 0 1.336079 -1.241036 -1.165617 14 6 0 1.469601 0.690541 -0.220475 15 1 0 1.339028 1.241292 -1.163122 16 1 0 1.992811 1.239111 0.576939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100850 0.000000 3 H 1.098879 1.852387 0.000000 4 C 1.381844 2.167680 2.152846 0.000000 5 H 2.151723 3.111307 2.476153 1.101780 0.000000 6 C 2.420919 2.761707 3.408095 1.397237 2.151988 7 H 3.397946 3.847802 4.283590 2.151961 2.445586 8 C 2.828048 2.671848 3.916139 2.421031 3.398072 9 H 2.671574 2.095491 3.728178 2.761664 3.847780 10 H 3.916216 3.728476 4.995985 3.408308 4.283859 11 C 2.898525 2.916058 3.680746 3.049372 3.903001 12 H 3.567684 3.247656 4.378651 3.877012 4.836007 13 H 3.576471 3.801873 4.346559 3.337295 4.002780 14 C 2.118707 2.366504 2.576322 2.714426 3.443211 15 H 2.402475 3.040800 2.548022 2.770696 3.156724 16 H 2.387692 2.309017 2.600712 3.400233 4.161654 6 7 8 9 10 6 C 0.000000 7 H 1.101793 0.000000 8 C 1.381971 2.151873 0.000000 9 H 2.167760 3.111488 1.100868 0.000000 10 H 2.153087 2.476498 1.098908 1.852411 0.000000 11 C 2.714006 3.442456 2.118682 2.366776 2.576346 12 H 3.399798 4.160420 2.387277 2.309985 2.599267 13 H 2.769823 3.155385 2.403356 3.041948 2.549930 14 C 3.049622 3.903535 2.898106 2.914612 3.680572 15 H 3.338853 4.005073 3.577310 3.801193 4.348027 16 H 3.876507 4.835872 3.565833 3.244379 4.376768 11 12 13 14 15 11 C 0.000000 12 H 1.100277 0.000000 13 H 1.099542 1.858833 0.000000 14 C 1.383063 2.155168 2.154556 0.000000 15 H 2.154596 3.101325 2.482331 1.099527 0.000000 16 H 2.155077 2.482875 3.101439 1.100249 1.858831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383709 -1.413918 0.510324 2 1 0 0.087838 -1.048205 1.505605 3 1 0 0.273483 -2.497884 0.367490 4 6 0 1.257318 -0.697799 -0.285587 5 1 0 1.849693 -1.221439 -1.052927 6 6 0 1.256425 0.699437 -0.285255 7 1 0 1.848165 1.224146 -1.052374 8 6 0 0.381727 1.414129 0.510962 9 1 0 0.085933 1.047286 1.505871 10 1 0 0.270209 2.498099 0.368941 11 6 0 -1.457372 0.690744 -0.252741 12 1 0 -1.999197 1.241210 0.530854 13 1 0 -1.304043 1.239568 -1.193100 14 6 0 -1.456889 -0.692319 -0.251525 15 1 0 -1.303938 -1.242762 -1.190981 16 1 0 -1.997648 -1.241663 0.533553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3802157 3.8546046 2.4518675 ********************************************************************** 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) Virtual (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 -- -1.36471 -1.17099 -1.10546 -0.89137 -0.80945 Alpha occ. eigenvalues -- -0.68391 -0.61834 -0.58416 -0.53125 -0.51034 Alpha occ. eigenvalues -- -0.49725 -0.46897 -0.45582 -0.43854 -0.42477 Alpha occ. eigenvalues -- -0.32505 -0.32388 Alpha virt. eigenvalues -- 0.02316 0.03373 0.10694 0.15323 0.15515 Alpha virt. eigenvalues -- 0.16108 0.16362 0.16846 0.16982 0.18781 Alpha virt. eigenvalues -- 0.18945 0.19149 0.20522 0.20546 0.20728 Alpha virt. eigenvalues -- 0.21909 0.22259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169434 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890130 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897691 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165061 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878522 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165036 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878522 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169418 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890142 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897669 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.211929 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895329 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891886 0.000000 0.000000 0.000000 14 C 0.000000 4.212002 0.000000 0.000000 15 H 0.000000 0.000000 0.891858 0.000000 16 H 0.000000 0.000000 0.000000 0.895372 Mulliken atomic charges: 1 1 C -0.169434 2 H 0.109870 3 H 0.102309 4 C -0.165061 5 H 0.121478 6 C -0.165036 7 H 0.121478 8 C -0.169418 9 H 0.109858 10 H 0.102331 11 C -0.211929 12 H 0.104671 13 H 0.108114 14 C -0.212002 15 H 0.108142 16 H 0.104628 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042745 4 C -0.043583 6 C -0.043558 8 C 0.042772 11 C 0.000856 14 C 0.000768 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5438 Y= 0.0001 Z= 0.1279 Tot= 0.5586 N-N= 1.421914447595D+02 E-N=-2.403501711940D+02 KE=-2.140088484170D+01 1|1|UNPC-CHWS-273|FTS|RAM1|ZDO|C6H10|MS8009|10-Nov-2011|0||# opt=(ts,m odredundant) freq ram1 scrf=check guess=input geom=connectivity||Title Card Required||0,1|C,-0.3871613178,1.4143511755,0.4988665319|H,-0.114 7608362,1.0481447191,1.5006452616|H,-0.2723187517,2.498196074,0.358775 813|C,-1.2430912308,0.6994259882,-0.3170735482|H,-1.8169718337,1.22390 22334,-1.0977807898|C,-1.2439521755,-0.6978104749,-0.3169336256|H,-1.8 185128999,-1.2216828482,-1.0975648494|C,-0.388727592,-1.4136959704,0.4 991193597|H,-0.1154807394,-1.0473465334,1.5006357169|H,-0.2753208115,- 2.4977877137,0.3595402794|C,1.4683835579,-0.6925207871,-0.2218912837|H ,1.9913194707,-1.243761904,0.5738980231|H,1.3360791437,-1.2410355734,- 1.1656172456|C,1.4696012604,0.690541404,-0.2204754961|H,1.3390275571,1 .2412922643,-1.1631223636|H,1.9928110587,1.2391108165,0.5769391564||Ve rsion=IA32W-G09RevB.01|State=1-A|HF=0.1116582|RMSD=7.988e-009|RMSF=9.4 51e-005|Dipole=0.2127131,-0.0003074,0.0552419|PG=C01 [X(C6H10)]||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 12:59:21 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\Module3\cisbutadiene_ethene_unfreeze_coord_AM1.chk Charge = 0 Multiplicity = 1 C,0,-0.3871613178,1.4143511755,0.4988665319 H,0,-0.1147608362,1.0481447191,1.5006452616 H,0,-0.2723187517,2.498196074,0.358775813 C,0,-1.2430912308,0.6994259882,-0.3170735482 H,0,-1.8169718337,1.2239022334,-1.0977807898 C,0,-1.2439521755,-0.6978104749,-0.3169336256 H,0,-1.8185128999,-1.2216828482,-1.0975648494 C,0,-0.388727592,-1.4136959704,0.4991193597 H,0,-0.1154807394,-1.0473465334,1.5006357169 H,0,-0.2753208115,-2.4977877137,0.3595402794 C,0,1.4683835579,-0.6925207871,-0.2218912837 H,0,1.9913194707,-1.243761904,0.5738980231 H,0,1.3360791437,-1.2410355734,-1.1656172456 C,0,1.4696012604,0.690541404,-0.2204754961 H,0,1.3390275571,1.2412922643,-1.1631223636 H,0,1.9928110587,1.2391108165,0.5769391564 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1187 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4025 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3877 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.3665 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.5763 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.1018 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3972 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.7144 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.382 calculate D2E/DX2 analytically ! ! R14 R(6,11) 2.714 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.1009 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.1187 calculate D2E/DX2 analytically ! ! R18 R(8,12) 2.3873 calculate D2E/DX2 analytically ! ! R19 R(8,13) 2.4034 calculate D2E/DX2 analytically ! ! R20 R(9,11) 2.3668 calculate D2E/DX2 analytically ! ! R21 R(10,11) 2.5763 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.1003 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0995 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.3831 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0995 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7247 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.2314 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 115.3262 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 72.4934 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.9835 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 84.7079 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 88.4177 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 89.9601 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 126.78 calculate D2E/DX2 analytically ! ! A10 A(15,1,16) 45.6653 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 119.6533 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 121.1776 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 118.4099 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 123.1826 calculate D2E/DX2 analytically ! ! A15 A(6,4,14) 89.8475 calculate D2E/DX2 analytically ! ! A16 A(4,6,7) 118.4064 calculate D2E/DX2 analytically ! ! A17 A(4,6,8) 121.1778 calculate D2E/DX2 analytically ! ! A18 A(4,6,11) 89.8532 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 119.6556 calculate D2E/DX2 analytically ! ! A20 A(7,6,11) 123.1543 calculate D2E/DX2 analytically ! ! A21 A(6,8,9) 121.2266 calculate D2E/DX2 analytically ! ! A22 A(6,8,10) 119.9931 calculate D2E/DX2 analytically ! ! A23 A(6,8,12) 126.7691 calculate D2E/DX2 analytically ! ! A24 A(6,8,13) 89.8789 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 114.7231 calculate D2E/DX2 analytically ! ! A26 A(9,8,12) 72.5638 calculate D2E/DX2 analytically ! ! A27 A(9,8,13) 115.3483 calculate D2E/DX2 analytically ! ! A28 A(10,8,12) 88.3563 calculate D2E/DX2 analytically ! ! A29 A(10,8,13) 84.769 calculate D2E/DX2 analytically ! ! A30 A(12,8,13) 45.6604 calculate D2E/DX2 analytically ! ! A31 A(6,11,9) 49.9391 calculate D2E/DX2 analytically ! ! A32 A(6,11,10) 47.9438 calculate D2E/DX2 analytically ! ! A33 A(6,11,12) 119.9561 calculate D2E/DX2 analytically ! ! A34 A(6,11,13) 81.2988 calculate D2E/DX2 analytically ! ! A35 A(6,11,14) 90.1641 calculate D2E/DX2 analytically ! ! A36 A(8,11,14) 109.9263 calculate D2E/DX2 analytically ! ! A37 A(9,11,10) 43.7613 calculate D2E/DX2 analytically ! ! A38 A(9,11,12) 73.5345 calculate D2E/DX2 analytically ! ! A39 A(9,11,13) 117.9919 calculate D2E/DX2 analytically ! ! A40 A(9,11,14) 98.6132 calculate D2E/DX2 analytically ! ! A41 A(10,11,12) 78.8949 calculate D2E/DX2 analytically ! ! A42 A(10,11,13) 76.2732 calculate D2E/DX2 analytically ! ! A43 A(10,11,14) 134.5131 calculate D2E/DX2 analytically ! ! A44 A(12,11,13) 115.3426 calculate D2E/DX2 analytically ! ! A45 A(12,11,14) 119.9896 calculate D2E/DX2 analytically ! ! A46 A(13,11,14) 119.9895 calculate D2E/DX2 analytically ! ! A47 A(1,14,11) 109.9502 calculate D2E/DX2 analytically ! ! A48 A(2,14,3) 43.7629 calculate D2E/DX2 analytically ! ! A49 A(2,14,4) 49.9332 calculate D2E/DX2 analytically ! ! A50 A(2,14,11) 98.7003 calculate D2E/DX2 analytically ! ! A51 A(2,14,15) 117.9253 calculate D2E/DX2 analytically ! ! A52 A(2,14,16) 73.4963 calculate D2E/DX2 analytically ! ! A53 A(3,14,4) 47.9337 calculate D2E/DX2 analytically ! ! A54 A(3,14,11) 134.5295 calculate D2E/DX2 analytically ! ! A55 A(3,14,15) 76.1732 calculate D2E/DX2 analytically ! ! A56 A(3,14,16) 78.9738 calculate D2E/DX2 analytically ! ! A57 A(4,14,11) 90.135 calculate D2E/DX2 analytically ! ! A58 A(4,14,15) 81.3251 calculate D2E/DX2 analytically ! ! A59 A(4,14,16) 119.9599 calculate D2E/DX2 analytically ! ! A60 A(11,14,15) 119.9944 calculate D2E/DX2 analytically ! ! A61 A(11,14,16) 119.9833 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 115.3459 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.3785 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -34.7611 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.7673 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 169.0931 calculate D2E/DX2 analytically ! ! D5 D(15,1,4,5) -84.6314 calculate D2E/DX2 analytically ! ! D6 D(15,1,4,6) 85.2289 calculate D2E/DX2 analytically ! ! D7 D(16,1,4,5) -113.8157 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,6) 56.0447 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,7) -169.9837 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,8) -0.007 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,11) -41.6402 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,7) -0.0006 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,8) 169.9761 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,11) 128.3429 calculate D2E/DX2 analytically ! ! D15 D(14,4,6,7) -128.376 calculate D2E/DX2 analytically ! ! D16 D(14,4,6,8) 41.6007 calculate D2E/DX2 analytically ! ! D17 D(14,4,6,11) -0.0325 calculate D2E/DX2 analytically ! ! D18 D(5,4,14,2) 134.2565 calculate D2E/DX2 analytically ! ! D19 D(5,4,14,3) 75.0614 calculate D2E/DX2 analytically ! ! D20 D(5,4,14,11) -124.4594 calculate D2E/DX2 analytically ! ! D21 D(5,4,14,15) -4.1053 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,16) 110.2176 calculate D2E/DX2 analytically ! ! D23 D(6,4,14,2) -101.2203 calculate D2E/DX2 analytically ! ! D24 D(6,4,14,3) -160.4154 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,11) 0.0638 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) 120.4179 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) -125.2592 calculate D2E/DX2 analytically ! ! D28 D(4,6,8,9) 34.736 calculate D2E/DX2 analytically ! ! D29 D(4,6,8,10) -169.1095 calculate D2E/DX2 analytically ! ! D30 D(4,6,8,12) -56.1574 calculate D2E/DX2 analytically ! ! D31 D(4,6,8,13) -85.2224 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,9) -155.4106 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) 0.7439 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,12) 113.696 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,13) 84.631 calculate D2E/DX2 analytically ! ! D36 D(4,6,11,9) 101.2074 calculate D2E/DX2 analytically ! ! D37 D(4,6,11,10) 160.3926 calculate D2E/DX2 analytically ! ! D38 D(4,6,11,12) 125.4136 calculate D2E/DX2 analytically ! ! D39 D(4,6,11,13) -120.2825 calculate D2E/DX2 analytically ! ! D40 D(4,6,11,14) 0.0638 calculate D2E/DX2 analytically ! ! D41 D(7,6,11,9) -134.282 calculate D2E/DX2 analytically ! ! D42 D(7,6,11,10) -75.0967 calculate D2E/DX2 analytically ! ! D43 D(7,6,11,12) -110.0757 calculate D2E/DX2 analytically ! ! D44 D(7,6,11,13) 4.2281 calculate D2E/DX2 analytically ! ! D45 D(7,6,11,14) 124.5744 calculate D2E/DX2 analytically ! ! D46 D(6,11,14,1) 23.1575 calculate D2E/DX2 analytically ! ! D47 D(6,11,14,2) 49.3641 calculate D2E/DX2 analytically ! ! D48 D(6,11,14,3) 20.3301 calculate D2E/DX2 analytically ! ! D49 D(6,11,14,4) -0.0329 calculate D2E/DX2 analytically ! ! D50 D(6,11,14,15) -80.0827 calculate D2E/DX2 analytically ! ! D51 D(6,11,14,16) 125.2712 calculate D2E/DX2 analytically ! ! D52 D(8,11,14,1) -0.094 calculate D2E/DX2 analytically ! ! D53 D(8,11,14,2) 26.1126 calculate D2E/DX2 analytically ! ! D54 D(8,11,14,3) -2.9214 calculate D2E/DX2 analytically ! ! D55 D(8,11,14,4) -23.2844 calculate D2E/DX2 analytically ! ! D56 D(8,11,14,15) -103.3342 calculate D2E/DX2 analytically ! ! D57 D(8,11,14,16) 102.0196 calculate D2E/DX2 analytically ! ! D58 D(9,11,14,1) -26.2623 calculate D2E/DX2 analytically ! ! D59 D(9,11,14,2) -0.0557 calculate D2E/DX2 analytically ! ! D60 D(9,11,14,3) -29.0897 calculate D2E/DX2 analytically ! ! D61 D(9,11,14,4) -49.4527 calculate D2E/DX2 analytically ! ! D62 D(9,11,14,15) -129.5026 calculate D2E/DX2 analytically ! ! D63 D(9,11,14,16) 75.8513 calculate D2E/DX2 analytically ! ! D64 D(10,11,14,1) 2.6396 calculate D2E/DX2 analytically ! ! D65 D(10,11,14,2) 28.8463 calculate D2E/DX2 analytically ! ! D66 D(10,11,14,3) -0.1877 calculate D2E/DX2 analytically ! ! D67 D(10,11,14,4) -20.5507 calculate D2E/DX2 analytically ! ! D68 D(10,11,14,15) -100.6006 calculate D2E/DX2 analytically ! ! D69 D(10,11,14,16) 104.7533 calculate D2E/DX2 analytically ! ! D70 D(12,11,14,1) -102.1651 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -75.9584 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,3) -104.9924 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,4) -125.3554 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,15) 154.5947 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,16) -0.0514 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,1) 103.1944 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,2) 129.401 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,3) 100.367 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,4) 80.004 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,15) -0.0458 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,16) -154.692 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387161 1.414351 0.498867 2 1 0 -0.114761 1.048145 1.500645 3 1 0 -0.272319 2.498196 0.358776 4 6 0 -1.243091 0.699426 -0.317074 5 1 0 -1.816972 1.223902 -1.097781 6 6 0 -1.243952 -0.697810 -0.316934 7 1 0 -1.818513 -1.221683 -1.097565 8 6 0 -0.388728 -1.413696 0.499119 9 1 0 -0.115481 -1.047347 1.500636 10 1 0 -0.275321 -2.497788 0.359540 11 6 0 1.468384 -0.692521 -0.221891 12 1 0 1.991319 -1.243762 0.573898 13 1 0 1.336079 -1.241036 -1.165617 14 6 0 1.469601 0.690541 -0.220475 15 1 0 1.339028 1.241292 -1.163122 16 1 0 1.992811 1.239111 0.576939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100850 0.000000 3 H 1.098879 1.852387 0.000000 4 C 1.381844 2.167680 2.152846 0.000000 5 H 2.151723 3.111307 2.476153 1.101780 0.000000 6 C 2.420919 2.761707 3.408095 1.397237 2.151988 7 H 3.397946 3.847802 4.283590 2.151961 2.445586 8 C 2.828048 2.671848 3.916139 2.421031 3.398072 9 H 2.671574 2.095491 3.728178 2.761664 3.847780 10 H 3.916216 3.728476 4.995985 3.408308 4.283859 11 C 2.898525 2.916058 3.680746 3.049372 3.903001 12 H 3.567684 3.247656 4.378651 3.877012 4.836007 13 H 3.576471 3.801873 4.346559 3.337295 4.002780 14 C 2.118707 2.366504 2.576322 2.714426 3.443211 15 H 2.402475 3.040800 2.548022 2.770696 3.156724 16 H 2.387692 2.309017 2.600712 3.400233 4.161654 6 7 8 9 10 6 C 0.000000 7 H 1.101793 0.000000 8 C 1.381971 2.151873 0.000000 9 H 2.167760 3.111488 1.100868 0.000000 10 H 2.153087 2.476498 1.098908 1.852411 0.000000 11 C 2.714006 3.442456 2.118682 2.366776 2.576346 12 H 3.399798 4.160420 2.387277 2.309985 2.599267 13 H 2.769823 3.155385 2.403356 3.041948 2.549930 14 C 3.049622 3.903535 2.898106 2.914612 3.680572 15 H 3.338853 4.005073 3.577310 3.801193 4.348027 16 H 3.876507 4.835872 3.565833 3.244379 4.376768 11 12 13 14 15 11 C 0.000000 12 H 1.100277 0.000000 13 H 1.099542 1.858833 0.000000 14 C 1.383063 2.155168 2.154556 0.000000 15 H 2.154596 3.101325 2.482331 1.099527 0.000000 16 H 2.155077 2.482875 3.101439 1.100249 1.858831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383709 -1.413918 0.510324 2 1 0 0.087838 -1.048205 1.505605 3 1 0 0.273483 -2.497884 0.367490 4 6 0 1.257318 -0.697799 -0.285587 5 1 0 1.849693 -1.221439 -1.052927 6 6 0 1.256425 0.699437 -0.285255 7 1 0 1.848165 1.224146 -1.052374 8 6 0 0.381727 1.414129 0.510962 9 1 0 0.085933 1.047286 1.505871 10 1 0 0.270209 2.498099 0.368941 11 6 0 -1.457372 0.690744 -0.252741 12 1 0 -1.999197 1.241210 0.530854 13 1 0 -1.304043 1.239568 -1.193100 14 6 0 -1.456889 -0.692319 -0.251525 15 1 0 -1.303938 -1.242762 -1.190981 16 1 0 -1.997648 -1.241663 0.533553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3802157 3.8546046 2.4518675 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1914447595 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: H:\Module3\cisbutadiene_ethene_unfreeze_coord_AM1.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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111658203848 A.U. after 2 cycles Convg = 0.1586D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.95D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.78D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.36D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.47D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.98D-05 Max=9.22D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.38D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=3.01D-08 Max=2.14D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.06D-09 Max=3.23D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.73 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) Virtual (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 -- -1.36471 -1.17099 -1.10546 -0.89137 -0.80945 Alpha occ. eigenvalues -- -0.68391 -0.61834 -0.58416 -0.53125 -0.51034 Alpha occ. eigenvalues -- -0.49725 -0.46897 -0.45582 -0.43854 -0.42477 Alpha occ. eigenvalues -- -0.32505 -0.32388 Alpha virt. eigenvalues -- 0.02316 0.03373 0.10694 0.15323 0.15515 Alpha virt. eigenvalues -- 0.16108 0.16362 0.16846 0.16982 0.18781 Alpha virt. eigenvalues -- 0.18945 0.19149 0.20522 0.20546 0.20728 Alpha virt. eigenvalues -- 0.21909 0.22259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169434 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890130 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897691 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165061 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878522 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165036 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878522 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169418 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890142 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897669 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.211929 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895329 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891886 0.000000 0.000000 0.000000 14 C 0.000000 4.212002 0.000000 0.000000 15 H 0.000000 0.000000 0.891858 0.000000 16 H 0.000000 0.000000 0.000000 0.895372 Mulliken atomic charges: 1 1 C -0.169434 2 H 0.109870 3 H 0.102309 4 C -0.165061 5 H 0.121478 6 C -0.165036 7 H 0.121478 8 C -0.169418 9 H 0.109858 10 H 0.102331 11 C -0.211929 12 H 0.104671 13 H 0.108114 14 C -0.212002 15 H 0.108142 16 H 0.104628 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042745 4 C -0.043583 6 C -0.043558 8 C 0.042772 11 C 0.000856 14 C 0.000768 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.033103 2 H 0.044721 3 H 0.067163 4 C -0.168546 5 H 0.101645 6 C -0.168581 7 H 0.101648 8 C -0.033092 9 H 0.044696 10 H 0.067196 11 C -0.128985 12 H 0.064548 13 H 0.052651 14 C -0.129199 15 H 0.052733 16 H 0.064464 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078781 2 H 0.000000 3 H 0.000000 4 C -0.066901 5 H 0.000000 6 C -0.066933 7 H 0.000000 8 C 0.078800 9 H 0.000000 10 H 0.000000 11 C -0.011786 12 H 0.000000 13 H 0.000000 14 C -0.012001 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5438 Y= 0.0001 Z= 0.1279 Tot= 0.5586 N-N= 1.421914447595D+02 E-N=-2.403501711912D+02 KE=-2.140088484235D+01 Exact polarizability: 66.897 -0.006 74.349 -8.356 -0.002 40.957 Approx polarizability: 55.490 -0.005 63.265 -7.257 -0.005 28.301 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 --- -958.3313 -7.6883 -3.9514 -0.0365 -0.0031 0.0135 Low frequencies --- 4.0835 146.9123 246.1613 ****** 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 -- -958.3313 146.9107 246.1611 Red. masses -- 6.2061 1.9526 4.8544 Frc consts -- 3.3582 0.0248 0.1733 IR Inten -- 5.6154 0.2655 0.3487 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 2 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 3 1 0.08 -0.05 0.05 -0.04 0.03 0.15 0.25 -0.15 0.06 4 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 5 1 -0.12 0.05 -0.13 0.01 -0.08 0.11 0.22 -0.03 0.09 6 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 7 1 -0.12 -0.05 -0.13 -0.01 -0.08 -0.11 -0.22 -0.03 -0.09 8 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 9 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 10 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 11 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.02 0.23 0.04 12 1 0.22 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 13 1 0.22 0.06 0.08 -0.21 0.23 0.29 -0.19 0.27 0.02 14 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.02 0.23 -0.03 15 1 0.22 -0.06 0.08 0.21 0.23 -0.29 0.19 0.27 -0.02 16 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 4 5 6 A A A Frequencies -- 271.7832 389.2862 422.2799 Red. masses -- 2.8226 2.8241 2.0708 Frc consts -- 0.1228 0.2522 0.2176 IR Inten -- 0.4523 0.0458 2.4667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 2 1 -0.11 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 3 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 4 6 0.17 0.00 0.09 0.10 0.00 -0.06 0.11 0.03 0.12 5 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 6 6 0.17 0.00 0.09 0.10 0.00 -0.06 -0.11 0.03 -0.12 7 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 0.00 -0.35 8 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 9 1 -0.11 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 10 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 11 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.13 -0.02 0.02 12 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 13 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.21 -0.05 0.02 14 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.13 -0.02 -0.02 15 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.21 -0.05 -0.02 16 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 7 8 9 A A A Frequencies -- 505.7860 629.7543 686.1430 Red. masses -- 3.5461 2.0821 1.0994 Frc consts -- 0.5345 0.4865 0.3050 IR Inten -- 0.8282 0.5483 1.2385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.08 -0.01 -0.07 0.07 0.00 0.00 0.01 2 1 -0.02 -0.18 0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 3 1 -0.15 0.01 -0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 4 6 0.07 -0.02 0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 5 1 0.25 -0.07 0.26 -0.24 0.03 0.06 -0.03 0.00 0.00 6 6 -0.07 -0.02 -0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 7 1 -0.25 -0.07 -0.26 0.24 0.03 -0.06 -0.03 0.00 0.00 8 6 0.13 0.00 0.08 0.01 -0.07 -0.07 0.00 0.00 0.01 9 1 0.02 -0.18 -0.02 0.08 -0.48 -0.19 0.01 -0.02 0.01 10 1 0.15 0.01 0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 11 6 -0.26 0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 12 1 -0.24 0.03 -0.11 0.03 -0.01 0.03 0.38 -0.12 0.29 13 1 -0.24 0.02 -0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 14 6 0.26 0.04 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 15 1 0.24 0.02 0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 16 1 0.24 0.04 0.11 -0.03 -0.01 -0.03 0.38 0.12 0.29 10 11 12 A A A Frequencies -- 730.0184 817.5407 876.8219 Red. masses -- 1.1440 1.2542 1.0228 Frc consts -- 0.3592 0.4939 0.4633 IR Inten -- 20.4714 0.3475 0.3581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 2 1 -0.25 0.14 -0.15 -0.35 0.12 -0.18 -0.04 -0.01 -0.01 3 1 0.35 -0.11 0.30 0.44 -0.13 0.30 -0.01 0.01 -0.02 4 6 -0.05 0.00 -0.04 -0.07 0.02 -0.02 0.01 0.00 0.00 5 1 0.31 -0.03 0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 6 6 -0.05 0.00 -0.04 0.07 0.02 0.02 0.01 0.00 0.00 7 1 0.31 0.03 0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 8 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 9 1 -0.25 -0.14 -0.15 0.35 0.12 0.18 -0.04 0.01 -0.02 10 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 11 6 0.02 0.00 0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 12 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 13 1 -0.01 0.01 0.02 -0.04 -0.02 -0.04 0.10 0.42 0.26 14 6 0.02 0.00 0.02 0.04 0.01 0.02 0.01 0.00 -0.02 15 1 -0.01 -0.01 0.02 0.04 -0.02 0.04 0.10 -0.42 0.26 16 1 0.00 0.02 0.02 0.04 0.03 0.04 -0.23 0.42 0.13 13 14 15 A A A Frequencies -- 916.8599 923.3459 938.8439 Red. masses -- 1.2158 1.1539 1.0722 Frc consts -- 0.6022 0.5796 0.5568 IR Inten -- 1.9612 29.3881 0.8987 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 2 1 0.33 -0.20 0.20 -0.25 0.01 -0.10 -0.06 0.00 -0.02 3 1 0.32 -0.05 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.04 4 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 5 1 0.07 -0.02 0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 6 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 7 1 0.07 0.02 0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 8 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 9 1 0.33 0.20 0.20 -0.25 -0.01 -0.10 0.06 0.00 0.03 10 1 0.32 0.05 0.02 0.37 0.05 0.13 0.02 0.01 0.04 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 12 1 -0.29 -0.06 -0.13 -0.08 0.01 -0.04 0.42 0.02 0.22 13 1 -0.27 0.01 -0.08 -0.09 -0.04 -0.03 -0.50 -0.04 -0.14 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 15 1 -0.27 -0.01 -0.08 -0.09 0.04 -0.03 0.49 -0.04 0.14 16 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.04 -0.42 0.03 -0.22 16 17 18 A A A Frequencies -- 984.2679 992.8196 1047.2443 Red. masses -- 1.4586 1.2832 1.0825 Frc consts -- 0.8325 0.7452 0.6995 IR Inten -- 4.6197 2.4226 1.3907 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 2 1 0.17 -0.02 0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 3 1 -0.16 0.02 -0.06 -0.27 -0.11 0.41 -0.27 0.05 -0.16 4 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 5 1 0.48 -0.04 0.42 -0.02 0.13 -0.12 -0.05 -0.02 -0.01 6 6 0.11 0.02 0.08 0.03 0.03 0.02 0.01 0.00 0.00 7 1 -0.48 -0.05 -0.43 -0.02 -0.13 -0.12 0.05 -0.02 0.01 8 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 9 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 10 1 0.16 0.02 0.06 -0.27 0.11 0.42 0.27 0.06 0.15 11 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 12 1 -0.02 -0.02 0.00 -0.12 -0.03 -0.06 -0.33 -0.06 -0.18 13 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.10 14 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 15 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.10 16 1 0.02 -0.02 0.00 -0.12 0.03 -0.06 0.33 -0.06 0.18 19 20 21 A A A Frequencies -- 1088.6112 1100.7443 1101.2410 Red. masses -- 1.5737 1.2072 1.3583 Frc consts -- 1.0988 0.8618 0.9705 IR Inten -- 0.1092 35.1752 0.1253 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.05 -0.06 0.02 -0.04 -0.05 0.06 -0.02 2 1 -0.37 -0.22 0.02 0.35 -0.06 0.11 0.23 -0.18 0.14 3 1 0.21 0.11 -0.36 0.28 -0.04 0.12 0.37 0.00 -0.02 4 6 0.02 -0.06 -0.08 0.00 0.01 0.02 0.02 -0.04 -0.02 5 1 0.01 -0.21 0.02 -0.01 0.04 0.00 0.00 -0.14 0.04 6 6 -0.02 -0.06 0.08 0.00 -0.01 0.03 -0.02 -0.04 0.02 7 1 -0.01 -0.21 -0.02 -0.01 -0.05 -0.01 0.00 -0.14 -0.04 8 6 -0.04 0.09 -0.05 -0.06 -0.01 -0.04 0.06 0.06 0.03 9 1 0.37 -0.22 -0.02 0.33 0.04 0.10 -0.26 -0.19 -0.15 10 1 -0.21 0.11 0.36 0.25 0.04 0.12 -0.40 0.00 0.01 11 6 -0.04 -0.01 -0.01 -0.04 0.00 -0.02 0.08 0.01 0.03 12 1 0.12 0.04 0.06 0.30 0.09 0.15 -0.29 -0.10 -0.14 13 1 0.19 0.01 0.04 0.34 0.10 0.11 -0.32 -0.05 -0.08 14 6 0.04 -0.01 0.01 -0.05 0.00 -0.02 -0.08 0.01 -0.02 15 1 -0.19 0.01 -0.04 0.36 -0.11 0.11 0.28 -0.03 0.07 16 1 -0.12 0.04 -0.06 0.32 -0.09 0.16 0.26 -0.09 0.12 22 23 24 A A A Frequencies -- 1170.8124 1208.2320 1267.8762 Red. masses -- 1.4772 1.1959 1.1693 Frc consts -- 1.1931 1.0286 1.1075 IR Inten -- 0.0744 0.2368 0.4161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 2 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 3 1 0.01 0.00 0.02 0.05 0.06 -0.11 0.00 -0.01 0.05 4 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 5 1 0.01 0.01 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 6 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 7 1 -0.01 0.01 0.00 0.22 -0.62 -0.16 -0.27 0.56 0.22 8 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 9 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 10 1 -0.02 0.00 -0.02 0.05 -0.06 -0.11 0.00 -0.01 -0.05 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.13 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 13 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 16 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1353.5086 1370.6754 1393.0100 Red. masses -- 1.1951 1.2493 1.1028 Frc consts -- 1.2900 1.3829 1.2608 IR Inten -- 0.0221 0.4096 0.7604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 -0.02 -0.02 0.03 2 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 0.13 0.39 -0.09 3 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 0.21 0.03 -0.40 4 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 -0.03 -0.03 0.03 5 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 0.03 0.12 -0.03 6 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 0.03 -0.03 -0.03 7 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 -0.03 0.12 0.03 8 6 -0.02 0.02 0.04 0.04 0.00 -0.04 0.02 -0.02 -0.03 9 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 -0.13 0.39 0.09 10 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 -0.21 0.02 0.40 11 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00 12 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 0.02 0.18 -0.13 13 1 -0.07 0.39 0.17 -0.11 0.26 0.12 -0.07 0.17 0.10 14 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 15 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 0.07 0.17 -0.10 16 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 -0.02 0.18 0.13 28 29 30 A A A Frequencies -- 1395.3750 1484.0427 1540.6428 Red. masses -- 1.1156 1.8399 3.7949 Frc consts -- 1.2798 2.3874 5.3070 IR Inten -- 0.2577 0.9833 3.6954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.03 0.01 2 1 0.08 0.19 -0.04 0.02 0.42 -0.07 -0.19 0.02 -0.08 3 1 0.11 0.01 -0.19 0.20 -0.03 -0.43 -0.22 0.00 0.09 4 6 -0.01 -0.02 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 5 1 0.02 0.07 -0.02 0.09 0.07 -0.12 -0.12 -0.05 0.06 6 6 0.01 -0.02 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 7 1 -0.02 0.07 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.06 8 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.03 0.01 9 1 -0.08 0.19 0.04 0.02 -0.42 -0.07 -0.19 -0.02 -0.08 10 1 -0.11 0.01 0.19 0.20 0.03 -0.43 -0.22 0.00 0.09 11 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 12 1 -0.03 -0.35 0.26 0.05 -0.04 0.10 0.09 -0.11 0.33 13 1 0.16 -0.37 -0.21 0.08 -0.04 -0.04 0.28 -0.12 -0.18 14 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 15 1 -0.16 -0.37 0.21 0.08 0.04 -0.04 0.28 0.12 -0.18 16 1 0.03 -0.35 -0.26 0.05 0.04 0.10 0.08 0.11 0.33 31 32 33 A A A Frequencies -- 1689.6148 1720.5670 3144.8696 Red. masses -- 6.6505 8.8643 1.0976 Frc consts -- 11.1861 15.4609 6.3959 IR Inten -- 3.8848 0.0663 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.19 0.20 -0.10 -0.15 0.12 0.00 0.01 0.01 2 1 -0.07 0.21 0.09 -0.12 0.18 -0.01 0.06 -0.06 -0.18 3 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 -0.01 -0.09 -0.01 4 6 0.23 0.20 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 5 1 -0.05 -0.36 -0.01 -0.07 -0.01 -0.01 -0.05 0.05 0.07 6 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.01 7 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 0.06 0.05 -0.07 8 6 0.20 -0.19 -0.20 -0.09 0.14 0.12 0.00 0.01 -0.02 9 1 0.07 0.21 -0.09 -0.12 -0.17 -0.01 -0.06 -0.07 0.19 10 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 0.01 -0.10 0.01 11 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 12 1 -0.05 -0.03 -0.02 0.13 0.03 -0.14 0.24 -0.26 -0.34 13 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 0.05 0.23 -0.37 14 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 0.02 0.00 -0.06 15 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 -0.05 0.23 0.37 16 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 -0.24 -0.26 0.34 34 35 36 A A A Frequencies -- 3148.6787 3150.4042 3174.3441 Red. masses -- 1.0938 1.0920 1.1075 Frc consts -- 6.3892 6.3855 6.5751 IR Inten -- 3.0541 0.7579 8.0508 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 -0.16 0.17 0.51 -0.14 0.16 0.47 0.00 0.00 0.01 3 1 0.04 0.29 0.02 0.04 0.28 0.02 0.01 0.05 0.01 4 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 5 1 0.13 -0.12 -0.17 0.19 -0.16 -0.24 0.04 -0.03 -0.05 6 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 0.14 0.13 -0.18 -0.18 -0.16 0.22 0.03 0.03 -0.04 8 6 0.01 0.04 -0.05 -0.01 -0.03 0.04 0.00 0.00 0.00 9 1 -0.16 -0.19 0.54 0.13 0.15 -0.43 0.00 0.00 0.02 10 1 0.04 -0.31 0.02 -0.03 0.26 -0.02 0.01 -0.05 0.01 11 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 -0.01 -0.06 12 1 0.02 -0.02 -0.03 0.09 -0.10 -0.13 -0.29 0.31 0.41 13 1 0.00 0.01 -0.01 0.02 0.09 -0.14 -0.04 -0.20 0.30 14 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 0.01 -0.06 15 1 0.01 -0.02 -0.03 -0.02 0.08 0.13 -0.04 0.21 0.31 16 1 0.03 0.03 -0.04 -0.09 -0.09 0.13 -0.29 -0.31 0.41 37 38 39 A A A Frequencies -- 3174.7603 3183.6999 3187.4080 Red. masses -- 1.0846 1.0854 1.0517 Frc consts -- 6.4406 6.4817 6.2956 IR Inten -- 12.3295 42.2079 18.2382 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 2 1 -0.08 0.08 0.25 -0.07 0.07 0.22 0.02 -0.03 -0.07 3 1 0.03 0.20 0.02 0.01 0.08 0.00 0.01 0.07 0.01 4 6 0.03 -0.02 -0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 5 1 -0.33 0.29 0.42 -0.35 0.31 0.45 0.05 -0.04 -0.06 6 6 -0.03 -0.03 0.03 0.03 0.02 -0.04 0.00 0.00 0.00 7 1 0.34 0.29 -0.43 -0.35 -0.31 0.45 0.05 0.04 -0.06 8 6 -0.01 -0.02 0.02 0.00 0.01 -0.02 0.00 0.00 0.01 9 1 0.08 0.08 -0.25 -0.07 -0.07 0.21 0.02 0.03 -0.07 10 1 -0.03 0.21 -0.02 0.01 -0.08 0.00 0.01 -0.08 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 12 1 0.00 0.00 0.00 -0.05 0.04 0.07 -0.18 0.17 0.27 13 1 0.00 0.01 -0.02 0.01 0.03 -0.05 0.09 0.29 -0.51 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 15 1 0.00 0.02 0.03 0.01 -0.03 -0.05 0.09 -0.29 -0.50 16 1 0.00 -0.01 0.01 -0.04 -0.04 0.07 -0.18 -0.17 0.27 40 41 42 A A A Frequencies -- 3195.7972 3197.7060 3198.5132 Red. masses -- 1.0521 1.0552 1.0504 Frc consts -- 6.3307 6.3571 6.3313 IR Inten -- 2.9465 4.3055 39.7773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 0.01 0.03 -0.01 2 1 0.07 -0.10 -0.25 0.08 -0.12 -0.28 -0.07 0.09 0.22 3 1 0.05 0.45 0.07 0.06 0.59 0.08 -0.04 -0.40 -0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 -0.01 -0.02 -0.03 0.02 0.03 -0.02 0.02 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 8 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 9 1 -0.08 -0.11 0.27 0.08 0.13 -0.29 0.05 0.07 -0.18 10 1 -0.05 0.50 -0.07 0.07 -0.62 0.09 0.03 -0.30 0.04 11 6 -0.01 0.02 -0.01 0.00 0.01 0.00 -0.01 0.03 -0.01 12 1 0.13 -0.13 -0.20 0.06 -0.06 -0.09 0.18 -0.18 -0.27 13 1 -0.05 -0.16 0.28 -0.02 -0.05 0.10 -0.06 -0.20 0.35 14 6 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.03 0.01 15 1 0.05 -0.16 -0.28 0.00 0.01 0.01 0.06 -0.20 -0.36 16 1 -0.14 -0.13 0.20 0.02 0.02 -0.03 -0.19 -0.19 0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.02108 468.20397 736.06800 X 0.99964 -0.00026 -0.02688 Y 0.00026 1.00000 -0.00002 Z 0.02688 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21022 0.18499 0.11767 Rotational constants (GHZ): 4.38022 3.85460 2.45187 1 imaginary frequencies ignored. Zero-point vibrational energy 371841.2 (Joules/Mol) 88.87219 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.37 354.17 391.03 560.10 607.57 (Kelvin) 727.71 906.07 987.21 1050.33 1176.26 1261.55 1319.16 1328.49 1350.79 1416.14 1428.44 1506.75 1566.27 1583.72 1584.44 1684.54 1738.37 1824.19 1947.39 1972.09 2004.23 2007.63 2135.20 2216.64 2430.98 2475.51 4524.76 4530.24 4532.72 4567.17 4567.77 4580.63 4585.96 4598.03 4600.78 4601.94 Zero-point correction= 0.141627 (Hartree/Particle) Thermal correction to Energy= 0.147805 Thermal correction to Enthalpy= 0.148749 Thermal correction to Gibbs Free Energy= 0.112363 Sum of electronic and zero-point Energies= 0.253285 Sum of electronic and thermal Energies= 0.259463 Sum of electronic and thermal Enthalpies= 0.260407 Sum of electronic and thermal Free Energies= 0.224021 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.749 23.881 76.582 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.454 Vibrational 90.972 17.920 10.998 Vibration 1 0.617 1.906 2.712 Vibration 2 0.661 1.769 1.758 Vibration 3 0.675 1.725 1.585 Vibration 4 0.757 1.493 1.003 Vibration 5 0.785 1.422 0.884 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.207376D-51 -51.683241 -119.005060 Total V=0 0.288701D+14 13.460449 30.993829 Vib (Bot) 0.525992D-64 -64.279021 -148.007915 Vib (Bot) 1 0.138144D+01 0.140331 0.323125 Vib (Bot) 2 0.794295D+00 -0.100018 -0.230301 Vib (Bot) 3 0.710439D+00 -0.148473 -0.341872 Vib (Bot) 4 0.461416D+00 -0.335908 -0.773456 Vib (Bot) 5 0.415087D+00 -0.381861 -0.879267 Vib (Bot) 6 0.323274D+00 -0.490430 -1.129256 Vib (V=0) 0.732266D+01 0.864669 1.990974 Vib (V=0) 1 0.196914D+01 0.294276 0.677596 Vib (V=0) 2 0.143856D+01 0.157929 0.363646 Vib (V=0) 3 0.136875D+01 0.136324 0.313897 Vib (V=0) 4 0.118037D+01 0.072018 0.165829 Vib (V=0) 5 0.114984D+01 0.060639 0.139626 Vib (V=0) 6 0.109540D+01 0.039574 0.091123 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134891D+06 5.129983 11.812222 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123640 0.000119163 0.000189903 2 1 -0.000056346 -0.000010888 0.000001736 3 1 0.000024847 0.000020648 -0.000015180 4 6 -0.000071430 -0.000039584 -0.000054498 5 1 0.000051222 0.000014604 -0.000088994 6 6 -0.000005108 -0.000058396 0.000008270 7 1 0.000057251 -0.000019353 -0.000070431 8 6 0.000058188 -0.000043405 0.000089688 9 1 -0.000058910 0.000003773 -0.000013215 10 1 0.000012416 0.000011515 -0.000027137 11 6 -0.000281472 0.000027732 0.000154029 12 1 0.000168452 0.000015510 -0.000138969 13 1 0.000031271 -0.000063430 -0.000005403 14 6 -0.000276146 -0.000038718 0.000125997 15 1 0.000037487 0.000062005 -0.000021616 16 1 0.000184639 -0.000001176 -0.000134180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281472 RMS 0.000094511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163404 RMS 0.000029155 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 --- -0.04375 0.00068 0.00512 0.00640 0.00649 Eigenvalues --- 0.00712 0.00932 0.01157 0.01215 0.01281 Eigenvalues --- 0.01379 0.01536 0.01564 0.01948 0.02061 Eigenvalues --- 0.02176 0.02211 0.02518 0.02987 0.03756 Eigenvalues --- 0.04013 0.04580 0.04677 0.05098 0.06784 Eigenvalues --- 0.06945 0.08279 0.09808 0.23977 0.24249 Eigenvalues --- 0.27974 0.28042 0.28159 0.28877 0.29739 Eigenvalues --- 0.30074 0.35066 0.35851 0.36893 0.47939 Eigenvalues --- 0.48053 0.68970 Eigenvectors required to have negative eigenvalues: R17 R4 R8 R21 D2 1 0.33971 0.33965 0.20133 0.20133 0.17515 D28 R6 R18 R19 R5 1 -0.17511 0.16068 0.16055 0.15477 0.15451 Angle between quadratic step and forces= 55.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00206646 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08030 -0.00002 0.00000 -0.00016 -0.00016 2.08015 R2 2.07658 0.00002 0.00000 0.00001 0.00002 2.07660 R3 2.61131 0.00016 0.00000 0.00003 0.00003 2.61134 R4 4.00378 -0.00002 0.00000 0.00105 0.00105 4.00483 R5 4.54002 0.00000 0.00000 -0.00061 -0.00061 4.53941 R6 4.51208 0.00001 0.00000 0.00592 0.00592 4.51800 R7 4.47204 0.00003 0.00000 0.00422 0.00422 4.47626 R8 4.86854 0.00000 0.00000 0.00037 0.00037 4.86891 R9 2.08206 0.00004 0.00000 0.00012 0.00012 2.08218 R10 2.64039 0.00011 0.00000 0.00046 0.00046 2.64085 R11 5.12952 -0.00004 0.00000 -0.00587 -0.00587 5.12365 R12 2.08209 0.00003 0.00000 0.00009 0.00009 2.08218 R13 2.61155 0.00004 0.00000 -0.00021 -0.00021 2.61134 R14 5.12873 -0.00007 0.00000 -0.00507 -0.00507 5.12365 R15 2.08034 -0.00002 0.00000 -0.00019 -0.00019 2.08015 R16 2.07663 -0.00001 0.00000 -0.00004 -0.00004 2.07659 R17 4.00373 -0.00002 0.00000 0.00110 0.00110 4.00483 R18 4.51130 0.00002 0.00000 0.00671 0.00671 4.51801 R19 4.54168 -0.00002 0.00000 -0.00229 -0.00228 4.53940 R20 4.47256 0.00002 0.00000 0.00370 0.00371 4.47626 R21 4.86859 -0.00001 0.00000 0.00032 0.00032 4.86891 R22 2.07922 -0.00002 0.00000 -0.00011 -0.00011 2.07911 R23 2.07783 0.00003 0.00000 0.00018 0.00018 2.07801 R24 2.61361 0.00002 0.00000 -0.00028 -0.00028 2.61333 R25 2.07780 0.00003 0.00000 0.00021 0.00020 2.07801 R26 2.07917 0.00000 0.00000 -0.00006 -0.00006 2.07911 A1 2.00232 0.00003 0.00000 0.00032 0.00032 2.00264 A2 2.11589 -0.00003 0.00000 0.00027 0.00027 2.11616 A3 2.01282 0.00004 0.00000 0.00223 0.00223 2.01505 A4 1.26525 0.00004 0.00000 0.00360 0.00360 1.26885 A5 2.09411 0.00001 0.00000 0.00027 0.00027 2.09438 A6 1.47843 -0.00001 0.00000 0.00038 0.00038 1.47881 A7 1.54318 0.00001 0.00000 -0.00132 -0.00132 1.54186 A8 1.57010 -0.00005 0.00000 -0.00448 -0.00448 1.56562 A9 2.21273 -0.00006 0.00000 -0.00380 -0.00380 2.20893 A10 0.79701 0.00000 0.00000 -0.00076 -0.00077 0.79624 A11 2.08834 -0.00002 0.00000 -0.00014 -0.00013 2.08821 A12 2.11495 0.00001 0.00000 0.00012 0.00011 2.11506 A13 2.06664 0.00001 0.00000 -0.00030 -0.00030 2.06634 A14 2.14994 -0.00003 0.00000 -0.00418 -0.00419 2.14576 A15 1.56814 0.00000 0.00000 -0.00003 -0.00003 1.56811 A16 2.06658 0.00002 0.00000 -0.00023 -0.00024 2.06634 A17 2.11495 0.00000 0.00000 0.00012 0.00011 2.11506 A18 1.56824 -0.00001 0.00000 -0.00012 -0.00012 1.56811 A19 2.08838 -0.00002 0.00000 -0.00018 -0.00017 2.08821 A20 2.14945 -0.00003 0.00000 -0.00369 -0.00369 2.14576 A21 2.11580 -0.00001 0.00000 0.00035 0.00035 2.11615 A22 2.09427 -0.00001 0.00000 0.00011 0.00010 2.09438 A23 2.21254 -0.00005 0.00000 -0.00361 -0.00361 2.20893 A24 1.56868 -0.00004 0.00000 -0.00305 -0.00305 1.56563 A25 2.00230 0.00002 0.00000 0.00035 0.00035 2.00264 A26 1.26648 0.00003 0.00000 0.00236 0.00236 1.26884 A27 2.01321 0.00003 0.00000 0.00185 0.00185 2.01505 A28 1.54211 0.00001 0.00000 -0.00024 -0.00024 1.54187 A29 1.47950 -0.00001 0.00000 -0.00070 -0.00070 1.47880 A30 0.79693 0.00000 0.00000 -0.00068 -0.00068 0.79625 A31 0.87160 0.00001 0.00000 0.00041 0.00041 0.87201 A32 0.83678 0.00001 0.00000 0.00046 0.00046 0.83724 A33 2.09363 0.00005 0.00000 0.00404 0.00404 2.09767 A34 1.41893 -0.00001 0.00000 -0.00217 -0.00217 1.41676 A35 1.57366 0.00002 0.00000 -0.00018 -0.00018 1.57348 A36 1.91858 0.00003 0.00000 0.00027 0.00027 1.91884 A37 0.76378 0.00000 0.00000 -0.00022 -0.00023 0.76355 A38 1.28342 0.00004 0.00000 0.00368 0.00368 1.28710 A39 2.05935 -0.00002 0.00000 -0.00224 -0.00224 2.05711 A40 1.72113 0.00002 0.00000 0.00049 0.00049 1.72161 A41 1.37698 0.00002 0.00000 0.00264 0.00264 1.37962 A42 1.33122 -0.00002 0.00000 -0.00184 -0.00184 1.32938 A43 2.34770 0.00003 0.00000 0.00023 0.00023 2.34793 A44 2.01311 -0.00002 0.00000 -0.00111 -0.00111 2.01200 A45 2.09421 -0.00002 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Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 12:59:23 2011.