Entering Link 1 = C:\G09W\l1.exe PID= 3568. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 13-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %NoSave %chk=\\ic.ac.uk\homes\df910\Chem labs\Year 3\Computational\Bearpark\Diels-Alder\ Butadiene\buta_diels_HF_321G.chk -------------------------------------------------------------- # opt=(calcfc,modredundant,noeigen) hf/3-21g geom=connectivity -------------------------------------------------------------- 1/10=4,11=1,18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- buta_diels_HF_freeze_321G ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.35397 1.38243 0.22112 H -0.78546 0.65021 0.91588 H -0.87273 2.34908 0.18463 C 0.71816 1.12692 -0.53205 H 1.10578 1.89882 -1.22137 C 1.45673 -0.12067 -0.54713 H 2.32183 -0.13433 -1.23462 C 1.17296 -1.19687 0.18995 H 1.77438 -2.11349 0.13552 H 0.33162 -1.23507 0.89402 C -0.43112 -1.38009 -1.34157 H 0.46917 -1.52823 -1.95301 H -0.68261 -2.22536 -0.68691 C -1.1181 -0.2197 -1.36504 H -0.90425 0.57433 -2.04475 H -2.05625 -0.12296 -0.77887 The following ModRedundant input section has been read: B 8 11 F B 1 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0977 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3349 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.3805 frozen, calculate D2E/DX2 analyt! ! R5 R(1,15) 2.4678 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.4827 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.4637 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.1051 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.4499 calculate D2E/DX2 analytically ! ! R10 R(4,14) 2.4247 calculate D2E/DX2 analytically ! ! R11 R(4,15) 2.286 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.1051 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.3349 calculate D2E/DX2 analytically ! ! R14 R(6,11) 2.4044 calculate D2E/DX2 analytically ! ! R15 R(6,12) 2.221 calculate D2E/DX2 analytically ! ! R16 R(6,14) 2.7034 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0977 calculate D2E/DX2 analytically ! ! R18 R(8,10) 1.0977 calculate D2E/DX2 analytically ! ! R19 R(8,11) 2.2254 frozen, calculate D2E/DX2 analyt! ! R20 R(8,12) 2.2798 calculate D2E/DX2 analytically ! ! R21 R(8,13) 2.2956 calculate D2E/DX2 analytically ! ! R22 R(9,11) 2.7539 calculate D2E/DX2 analytically ! ! R23 R(10,11) 2.3666 calculate D2E/DX2 analytically ! ! R24 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R25 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R26 R(11,14) 1.3487 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.0669 calculate D2E/DX2 analytically ! ! R28 R(14,16) 1.1104 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.0043 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.0322 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 105.9646 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 65.2259 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 121.9631 calculate D2E/DX2 analytically ! ! A6 A(3,1,14) 114.7621 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 98.7703 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 101.3351 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 101.9684 calculate D2E/DX2 analytically ! ! A10 A(15,1,16) 43.8411 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 119.9966 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 125.4281 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 114.5738 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 116.0571 calculate D2E/DX2 analytically ! ! A15 A(5,4,15) 90.2875 calculate D2E/DX2 analytically ! ! A16 A(6,4,15) 98.4322 calculate D2E/DX2 analytically ! ! A17 A(4,6,7) 114.5743 calculate D2E/DX2 analytically ! ! A18 A(4,6,8) 125.4276 calculate D2E/DX2 analytically ! ! A19 A(4,6,11) 93.1061 calculate D2E/DX2 analytically ! ! A20 A(4,6,12) 108.9897 calculate D2E/DX2 analytically ! ! A21 A(7,6,8) 119.9966 calculate D2E/DX2 analytically ! ! A22 A(7,6,11) 113.7422 calculate D2E/DX2 analytically ! ! A23 A(7,6,12) 86.931 calculate D2E/DX2 analytically ! ! A24 A(7,6,14) 123.8432 calculate D2E/DX2 analytically ! ! A25 A(8,6,14) 86.2762 calculate D2E/DX2 analytically ! ! A26 A(12,6,14) 50.3414 calculate D2E/DX2 analytically ! ! A27 A(6,8,9) 121.963 calculate D2E/DX2 analytically ! ! A28 A(6,8,10) 123.0327 calculate D2E/DX2 analytically ! ! A29 A(6,8,13) 108.7909 calculate D2E/DX2 analytically ! ! A30 A(9,8,10) 115.004 calculate D2E/DX2 analytically ! ! A31 A(9,8,12) 90.0667 calculate D2E/DX2 analytically ! ! A32 A(9,8,13) 92.8552 calculate D2E/DX2 analytically ! ! A33 A(10,8,12) 111.1755 calculate D2E/DX2 analytically ! ! A34 A(10,8,13) 67.0383 calculate D2E/DX2 analytically ! ! A35 A(12,8,13) 47.6464 calculate D2E/DX2 analytically ! ! A36 A(6,11,9) 48.1999 calculate D2E/DX2 analytically ! ! A37 A(6,11,10) 53.3251 calculate D2E/DX2 analytically ! ! A38 A(6,11,13) 112.7028 calculate D2E/DX2 analytically ! ! A39 A(8,11,14) 107.9567 calculate D2E/DX2 analytically ! ! A40 A(9,11,10) 41.5413 calculate D2E/DX2 analytically ! ! A41 A(9,11,12) 66.8092 calculate D2E/DX2 analytically ! ! A42 A(9,11,13) 70.0449 calculate D2E/DX2 analytically ! ! A43 A(9,11,14) 130.2704 calculate D2E/DX2 analytically ! ! A44 A(10,11,12) 105.6621 calculate D2E/DX2 analytically ! ! A45 A(10,11,13) 63.7617 calculate D2E/DX2 analytically ! ! A46 A(10,11,14) 97.3471 calculate D2E/DX2 analytically ! ! A47 A(12,11,13) 114.5634 calculate D2E/DX2 analytically ! ! A48 A(12,11,14) 121.5934 calculate D2E/DX2 analytically ! ! A49 A(13,11,14) 123.7719 calculate D2E/DX2 analytically ! ! A50 A(1,14,6) 57.861 calculate D2E/DX2 analytically ! ! A51 A(1,14,11) 113.8263 calculate D2E/DX2 analytically ! ! A52 A(2,14,4) 51.9464 calculate D2E/DX2 analytically ! ! A53 A(2,14,6) 65.0631 calculate D2E/DX2 analytically ! ! A54 A(2,14,11) 102.6451 calculate D2E/DX2 analytically ! ! A55 A(2,14,15) 107.4566 calculate D2E/DX2 analytically ! ! A56 A(2,14,16) 66.0839 calculate D2E/DX2 analytically ! ! A57 A(4,14,11) 94.9399 calculate D2E/DX2 analytically ! ! A58 A(4,14,16) 114.2099 calculate D2E/DX2 analytically ! ! A59 A(6,14,15) 88.5435 calculate D2E/DX2 analytically ! ! A60 A(6,14,16) 129.9232 calculate D2E/DX2 analytically ! ! A61 A(11,14,15) 123.3207 calculate D2E/DX2 analytically ! ! A62 A(11,14,16) 119.7429 calculate D2E/DX2 analytically ! ! A63 A(15,14,16) 116.1556 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.4904 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.042 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.2617 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.794 calculate D2E/DX2 analytically ! ! D5 D(16,1,4,5) 111.3978 calculate D2E/DX2 analytically ! ! D6 D(16,1,4,6) -68.1346 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,6) 147.8138 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,11) 177.3727 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,7) -179.5541 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,11) 62.5292 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,12) 84.9884 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,7) 0.8913 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,8) -179.5546 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,11) -117.0255 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,12) -94.5663 calculate D2E/DX2 analytically ! ! D17 D(15,4,6,7) 95.0986 calculate D2E/DX2 analytically ! ! D18 D(15,4,6,8) -85.3473 calculate D2E/DX2 analytically ! ! D19 D(15,4,6,11) -22.8181 calculate D2E/DX2 analytically ! ! D20 D(15,4,6,12) -0.3589 calculate D2E/DX2 analytically ! ! D21 D(5,4,14,2) -141.5846 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,11) 116.2119 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,16) -117.9964 calculate D2E/DX2 analytically ! ! D24 D(14,4,15,1) 66.4567 calculate D2E/DX2 analytically ! ! D25 D(4,6,8,9) -179.7968 calculate D2E/DX2 analytically ! ! D26 D(4,6,8,10) -0.037 calculate D2E/DX2 analytically ! ! D27 D(4,6,8,13) 74.2813 calculate D2E/DX2 analytically ! ! D28 D(7,6,8,9) -0.2651 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,10) 179.4948 calculate D2E/DX2 analytically ! ! D30 D(7,6,8,13) -106.1869 calculate D2E/DX2 analytically ! ! D31 D(14,6,8,9) 127.0967 calculate D2E/DX2 analytically ! ! D32 D(14,6,8,10) -53.1434 calculate D2E/DX2 analytically ! ! D33 D(14,6,8,13) 21.1749 calculate D2E/DX2 analytically ! ! D34 D(4,6,11,9) -153.7568 calculate D2E/DX2 analytically ! ! D35 D(4,6,11,10) -99.6313 calculate D2E/DX2 analytically ! ! D36 D(4,6,11,13) -124.2528 calculate D2E/DX2 analytically ! ! D37 D(7,6,11,9) 87.6322 calculate D2E/DX2 analytically ! ! D38 D(7,6,11,10) 141.7577 calculate D2E/DX2 analytically ! ! D39 D(7,6,11,13) 117.1362 calculate D2E/DX2 analytically ! ! D40 D(7,6,14,1) -131.6973 calculate D2E/DX2 analytically ! ! D41 D(7,6,14,2) -160.3853 calculate D2E/DX2 analytically ! ! D42 D(7,6,14,15) -50.3406 calculate D2E/DX2 analytically ! ! D43 D(7,6,14,16) -173.9619 calculate D2E/DX2 analytically ! ! D44 D(8,6,14,1) 104.2765 calculate D2E/DX2 analytically ! ! D45 D(8,6,14,2) 75.5885 calculate D2E/DX2 analytically ! ! D46 D(8,6,14,15) -174.3667 calculate D2E/DX2 analytically ! ! D47 D(8,6,14,16) 62.012 calculate D2E/DX2 analytically ! ! D48 D(12,6,14,1) 178.0647 calculate D2E/DX2 analytically ! ! D49 D(12,6,14,2) 149.3766 calculate D2E/DX2 analytically ! ! D50 D(12,6,14,15) -100.5786 calculate D2E/DX2 analytically ! ! D51 D(12,6,14,16) 135.8001 calculate D2E/DX2 analytically ! ! D52 D(11,8,12,6) 107.7931 calculate D2E/DX2 analytically ! ! D53 D(8,11,14,1) -1.5247 calculate D2E/DX2 analytically ! ! D54 D(8,11,14,2) -26.4536 calculate D2E/DX2 analytically ! ! D55 D(8,11,14,4) 25.6173 calculate D2E/DX2 analytically ! ! D56 D(8,11,14,15) 94.5713 calculate D2E/DX2 analytically ! ! D57 D(8,11,14,16) -95.9465 calculate D2E/DX2 analytically ! ! D58 D(9,11,14,1) -3.9098 calculate D2E/DX2 analytically ! ! D59 D(9,11,14,2) -28.8387 calculate D2E/DX2 analytically ! ! D60 D(9,11,14,4) 23.2322 calculate D2E/DX2 analytically ! ! D61 D(9,11,14,15) 92.1862 calculate D2E/DX2 analytically ! ! D62 D(9,11,14,16) -98.3316 calculate D2E/DX2 analytically ! ! D63 D(10,11,14,1) 24.4657 calculate D2E/DX2 analytically ! ! D64 D(10,11,14,2) -0.4632 calculate D2E/DX2 analytically ! ! D65 D(10,11,14,4) 51.6077 calculate D2E/DX2 analytically ! ! D66 D(10,11,14,15) 120.5617 calculate D2E/DX2 analytically ! ! D67 D(10,11,14,16) -69.9561 calculate D2E/DX2 analytically ! ! D68 D(12,11,14,1) -89.0415 calculate D2E/DX2 analytically ! ! D69 D(12,11,14,2) -113.9704 calculate D2E/DX2 analytically ! ! D70 D(12,11,14,4) -61.8995 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,15) 7.0545 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,16) 176.5367 calculate D2E/DX2 analytically ! ! D73 D(13,11,14,1) 87.7202 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 62.7913 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,4) 114.8622 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,15) -176.1838 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,16) -6.7016 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353970 1.382430 0.221116 2 1 0 -0.785460 0.650209 0.915877 3 1 0 -0.872731 2.349082 0.184630 4 6 0 0.718160 1.126925 -0.532048 5 1 0 1.105777 1.898816 -1.221372 6 6 0 1.456735 -0.120673 -0.547127 7 1 0 2.321834 -0.134328 -1.234618 8 6 0 1.172961 -1.196873 0.189949 9 1 0 1.774381 -2.113494 0.135523 10 1 0 0.331621 -1.235070 0.894016 11 6 0 -0.431121 -1.380086 -1.341573 12 1 0 0.469169 -1.528232 -1.953005 13 1 0 -0.682609 -2.225365 -0.686914 14 6 0 -1.118096 -0.219705 -1.365036 15 1 0 -0.904248 0.574325 -2.044753 16 1 0 -2.056246 -0.122959 -0.778867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097736 0.000000 3 H 1.097661 1.851623 0.000000 4 C 1.334916 2.141172 2.130312 0.000000 5 H 2.116196 3.115065 2.468618 1.105093 0.000000 6 C 2.475514 2.786051 3.472977 1.449904 2.157803 7 H 3.402888 3.859456 4.287987 2.157808 2.369102 8 C 2.997548 2.788207 4.093737 2.475512 3.402886 9 H 4.093738 3.847050 5.188853 3.472977 4.287986 10 H 2.788214 2.191489 3.847056 2.786053 3.859459 11 C 3.174814 3.056752 4.053518 2.874244 3.623217 12 H 3.725092 3.814470 4.626418 3.021750 3.561631 13 H 3.734797 3.293697 4.660612 3.636480 4.526901 14 C 2.380462 2.463729 3.010039 2.424689 3.074797 15 H 2.467793 2.963983 2.849720 2.286011 2.544097 16 H 2.482721 2.254959 2.905171 3.052942 3.779123 6 7 8 9 10 6 C 0.000000 7 H 1.105091 0.000000 8 C 1.334921 2.116200 0.000000 9 H 2.130316 2.468621 1.097662 0.000000 10 H 2.141181 3.115070 1.097735 1.851620 0.000000 11 C 2.404426 3.023592 2.225355 2.753895 2.366572 12 H 2.221036 2.427223 2.279775 2.531414 2.865378 13 H 3.004340 3.701228 2.295609 2.593398 2.123366 14 C 2.703430 3.443459 2.936286 3.768890 2.869836 15 H 2.880997 3.400898 3.527865 4.376417 3.665739 16 H 3.520617 4.401752 3.538315 4.412713 3.120454 11 12 13 14 15 11 C 0.000000 12 H 1.098325 0.000000 13 H 1.098327 1.848127 0.000000 14 C 1.348692 2.139477 2.161520 0.000000 15 H 2.130266 2.513053 3.119473 1.066879 0.000000 16 H 2.130267 3.119473 2.513055 1.110441 1.848181 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.665910 -0.089911 0.572537 2 1 0 1.175902 0.155226 1.523759 3 1 0 2.719435 0.210152 0.502488 4 6 0 1.037247 -0.702524 -0.433191 5 1 0 1.577344 -0.917864 -1.372954 6 6 0 -0.349148 -1.126837 -0.423705 7 1 0 -0.683650 -1.625042 -1.351674 8 6 0 -1.200340 -0.967135 0.592160 9 1 0 -2.240309 -1.314255 0.538911 10 1 0 -0.919248 -0.487232 1.538576 11 6 0 -1.171253 1.119556 -0.180548 12 1 0 -1.632781 0.584351 -1.021301 13 1 0 -1.821773 1.240315 0.696129 14 6 0 0.112994 1.529251 -0.223308 15 1 0 0.720865 1.461839 -1.097481 16 1 0 0.531758 2.118111 0.619877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3977929 3.8224468 2.5793671 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7887377639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.552738847 A.U. after 14 cycles Convg = 0.9197D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.60D-02 1.10D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.27D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.97D-05 1.18D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.59D-07 7.54D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.43D-10 5.06D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.77D-12 3.08D-07. Inverted reduced A of dimension 225 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18131 -11.18098 -11.17259 -11.16822 -11.14713 Alpha occ. eigenvalues -- -11.13956 -1.10980 -1.00699 -0.99431 -0.84668 Alpha occ. eigenvalues -- -0.77276 -0.72303 -0.67656 -0.63331 -0.60362 Alpha occ. eigenvalues -- -0.58256 -0.56346 -0.51220 -0.49095 -0.47601 Alpha occ. eigenvalues -- -0.47226 -0.31937 -0.28108 Alpha virt. eigenvalues -- 0.11611 0.22524 0.25444 0.25685 0.28618 Alpha virt. eigenvalues -- 0.31760 0.31934 0.33320 0.33707 0.36725 Alpha virt. eigenvalues -- 0.39320 0.40789 0.45346 0.50812 0.55584 Alpha virt. eigenvalues -- 0.59327 0.67427 0.84151 0.88978 0.95621 Alpha virt. eigenvalues -- 0.96511 0.97925 1.00751 1.03312 1.07366 Alpha virt. eigenvalues -- 1.08555 1.08991 1.11845 1.15623 1.17729 Alpha virt. eigenvalues -- 1.19632 1.29095 1.29156 1.32664 1.33142 Alpha virt. eigenvalues -- 1.35257 1.37756 1.39520 1.40543 1.41994 Alpha virt. eigenvalues -- 1.46793 1.53441 1.62167 1.66364 1.70412 Alpha virt. eigenvalues -- 1.79621 1.89238 2.04851 2.09079 2.36865 Alpha virt. eigenvalues -- 2.66446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.258074 0.399881 0.391142 0.532388 -0.036615 -0.088398 2 H 0.399881 0.455579 -0.021639 -0.051522 0.001782 -0.000582 3 H 0.391142 -0.021639 0.458652 -0.047811 -0.002226 0.002425 4 C 0.532388 -0.051522 -0.047811 5.309423 0.402384 0.368096 5 H -0.036615 0.001782 -0.002226 0.402384 0.449696 -0.039146 6 C -0.088398 -0.000582 0.002425 0.368096 -0.039146 5.340047 7 H 0.002032 0.000049 -0.000037 -0.038719 -0.001017 0.402711 8 C -0.005818 0.000353 -0.000049 -0.089877 0.002028 0.544118 9 H -0.000046 -0.000035 0.000000 0.002412 -0.000037 -0.048166 10 H 0.000502 0.002832 -0.000039 -0.000312 0.000050 -0.051443 11 C -0.010651 -0.001003 0.000113 -0.029514 0.000497 -0.101013 12 H 0.000468 0.000001 -0.000003 0.000240 -0.000012 -0.020302 13 H 0.000353 0.000016 -0.000001 0.000625 -0.000002 -0.001718 14 C -0.049077 -0.007487 0.000933 -0.084920 0.000345 -0.059529 15 H -0.013680 0.000456 0.000058 -0.014948 0.000159 -0.000388 16 H -0.003962 -0.001461 0.000060 -0.001524 -0.000016 0.000703 7 8 9 10 11 12 1 C 0.002032 -0.005818 -0.000046 0.000502 -0.010651 0.000468 2 H 0.000049 0.000353 -0.000035 0.002832 -0.001003 0.000001 3 H -0.000037 -0.000049 0.000000 -0.000039 0.000113 -0.000003 4 C -0.038719 -0.089877 0.002412 -0.000312 -0.029514 0.000240 5 H -0.001017 0.002028 -0.000037 0.000050 0.000497 -0.000012 6 C 0.402711 0.544118 -0.048166 -0.051443 -0.101013 -0.020302 7 H 0.450224 -0.037932 -0.002112 0.001760 0.000547 0.000117 8 C -0.037932 5.339530 0.390873 0.402880 -0.099798 -0.022629 9 H -0.002112 0.390873 0.456475 -0.021675 -0.000284 -0.000197 10 H 0.001760 0.402880 -0.021675 0.454355 -0.013244 0.001036 11 C 0.000547 -0.099798 -0.000284 -0.013244 5.448661 0.409972 12 H 0.000117 -0.022629 -0.000197 0.001036 0.409972 0.490628 13 H -0.000025 -0.005809 -0.000212 -0.003225 0.395348 -0.025640 14 C 0.000983 -0.026983 0.000472 -0.002248 0.547462 -0.047689 15 H -0.000017 0.000915 -0.000010 -0.000008 -0.047103 -0.001755 16 H -0.000005 0.000819 -0.000005 0.000142 -0.051346 0.002140 13 14 15 16 1 C 0.000353 -0.049077 -0.013680 -0.003962 2 H 0.000016 -0.007487 0.000456 -0.001461 3 H -0.000001 0.000933 0.000058 0.000060 4 C 0.000625 -0.084920 -0.014948 -0.001524 5 H -0.000002 0.000345 0.000159 -0.000016 6 C -0.001718 -0.059529 -0.000388 0.000703 7 H -0.000025 0.000983 -0.000017 -0.000005 8 C -0.005809 -0.026983 0.000915 0.000819 9 H -0.000212 0.000472 -0.000010 -0.000005 10 H -0.003225 -0.002248 -0.000008 0.000142 11 C 0.395348 0.547462 -0.047103 -0.051346 12 H -0.025640 -0.047689 -0.001755 0.002140 13 H 0.485316 -0.044866 0.001800 -0.002394 14 C -0.044866 5.406118 0.410167 0.395141 15 H 0.001800 0.410167 0.466131 -0.022269 16 H -0.002394 0.395141 -0.022269 0.493971 Mulliken atomic charges: 1 1 C -0.376592 2 H 0.222781 3 H 0.218422 4 C -0.256422 5 H 0.222130 6 C -0.247418 7 H 0.221441 8 C -0.392621 9 H 0.222547 10 H 0.228638 11 C -0.448645 12 H 0.213625 13 H 0.200434 14 C -0.438822 15 H 0.220491 16 H 0.190010 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.064610 4 C -0.034292 6 C -0.025977 8 C 0.058564 11 C -0.034585 14 C -0.028321 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.841848 2 H 0.333327 3 H 0.604751 4 C -0.561136 5 H 0.524730 6 C -0.522226 7 H 0.516668 8 C -0.824344 9 H 0.584883 10 H 0.344079 11 C -0.819205 12 H 0.333462 13 H 0.432157 14 C -0.915768 15 H 0.374618 16 H 0.435852 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.096230 2 H 0.000000 3 H 0.000000 4 C -0.036406 5 H 0.000000 6 C -0.005559 7 H 0.000000 8 C 0.104618 9 H 0.000000 10 H 0.000000 11 C -0.053586 12 H 0.000000 13 H 0.000000 14 C -0.105298 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 573.0852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1574 Y= -0.5423 Z= 0.3972 Tot= 0.6904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9840 YY= -45.9683 ZZ= -36.5136 XY= 3.6652 XZ= -1.3331 YZ= 3.4440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5046 YY= -6.4796 ZZ= 2.9750 XY= 3.6652 XZ= -1.3331 YZ= 3.4440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0157 YYY= -3.7595 ZZZ= 0.5012 XYY= 1.8242 XXY= -1.3551 XXZ= 1.3354 XZZ= 0.5234 YZZ= -0.9427 YYZ= 0.5834 XYZ= -0.2856 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -332.6599 YYYY= -348.0729 ZZZZ= -117.3617 XXXY= 16.9880 XXXZ= -5.1869 YYYX= 15.1567 YYYZ= 15.0065 ZZZX= -3.2093 ZZZY= 8.0111 XXYY= -116.6401 XXZZ= -77.0755 YYZZ= -71.7826 XXYZ= 5.3632 YYXZ= -2.9658 ZZXY= 2.3789 N-N= 2.307887377639D+02 E-N=-9.997708949393D+02 KE= 2.311974794311D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.312 10.165 39.240 -3.499 11.500 52.577 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001144868 0.005524455 0.012422305 2 1 0.013277010 0.015838831 -0.007206076 3 1 0.007906383 -0.015240523 -0.002152412 4 6 0.031207172 0.022627261 0.013466702 5 1 -0.010318447 -0.012114233 0.013648084 6 6 0.049829462 0.022018726 0.024219365 7 1 -0.015854857 -0.003926780 0.013081844 8 6 0.015188935 0.002923831 0.022701423 9 1 -0.009227814 0.014706823 -0.001086958 10 1 0.022096787 0.004937146 -0.005885340 11 6 -0.027300606 -0.003235838 -0.028536808 12 1 -0.032663789 -0.005097527 -0.001585795 13 1 -0.004202306 0.011979899 -0.017304225 14 6 -0.051731794 -0.053183925 -0.014430607 15 1 -0.005588935 -0.006901664 -0.004975474 16 1 0.018527666 -0.000856480 -0.016376028 ------------------------------------------------------------------- Cartesian Forces: Max 0.053183925 RMS 0.019484567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026391674 RMS 0.006522641 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00278 0.00462 0.00677 0.00740 0.01034 Eigenvalues --- 0.01214 0.01382 0.01416 0.01559 0.01748 Eigenvalues --- 0.01802 0.01875 0.02149 0.02181 0.02422 Eigenvalues --- 0.02534 0.02821 0.03637 0.04541 0.05401 Eigenvalues --- 0.06082 0.06362 0.07989 0.09345 0.10166 Eigenvalues --- 0.11907 0.23677 0.24576 0.24802 0.25132 Eigenvalues --- 0.27053 0.27679 0.29699 0.32551 0.32865 Eigenvalues --- 0.33438 0.34576 0.42620 0.46642 0.49161 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.73743945D-02 EMin= 2.78467857D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.01929867 RMS(Int)= 0.00036873 Iteration 2 RMS(Cart)= 0.00024391 RMS(Int)= 0.00020754 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00020754 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000540 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07442 -0.01373 0.00000 -0.02515 -0.02520 2.04922 R2 2.07428 -0.01709 0.00000 -0.02193 -0.02193 2.05235 R3 2.52263 -0.00981 0.00000 -0.00571 -0.00546 2.51717 R4 4.49842 0.00821 0.00000 0.00000 -0.00002 4.49841 R5 4.66345 0.00546 0.00000 0.00437 0.00410 4.66755 R6 4.69166 0.00301 0.00000 0.01475 0.01476 4.70642 R7 4.65577 0.00214 0.00000 0.00253 0.00259 4.65836 R8 2.08832 -0.02059 0.00000 -0.02842 -0.02842 2.05991 R9 2.73992 -0.00913 0.00000 -0.01854 -0.01842 2.72151 R10 4.58200 0.01701 0.00000 0.11568 0.11576 4.69776 R11 4.31994 0.01503 0.00000 0.11301 0.11322 4.43315 R12 2.08832 -0.02050 0.00000 -0.02853 -0.02853 2.05979 R13 2.52264 -0.01414 0.00000 -0.00813 -0.00754 2.51510 R14 4.54371 0.01519 0.00000 0.10403 0.10406 4.64776 R15 4.19715 0.01506 0.00000 0.12478 0.12511 4.32226 R16 5.10874 0.00966 0.00000 0.10796 0.10824 5.21698 R17 2.07428 -0.01500 0.00000 -0.01954 -0.01941 2.05487 R18 2.07442 -0.01516 0.00000 -0.02667 -0.02661 2.04781 R19 4.20531 0.01457 0.00000 0.00000 0.00001 4.20532 R20 4.30815 0.00752 0.00000 0.02180 0.02128 4.32943 R21 4.33807 0.00892 0.00000 0.03287 0.03287 4.37095 R22 5.20411 0.00016 0.00000 -0.03419 -0.03439 5.16971 R23 4.47217 0.00532 0.00000 0.00237 0.00248 4.47466 R24 2.07553 -0.01919 0.00000 -0.03086 -0.03133 2.04421 R25 2.07554 -0.01870 0.00000 -0.02528 -0.02537 2.05016 R26 2.54866 -0.02639 0.00000 -0.01617 -0.01665 2.53201 R27 2.01611 -0.00363 0.00000 -0.00116 -0.00129 2.01482 R28 2.09843 -0.02395 0.00000 -0.03622 -0.03633 2.06210 A1 2.00720 -0.00022 0.00000 0.00273 0.00247 2.00968 A2 2.14732 0.00192 0.00000 0.00541 0.00494 2.15226 A3 1.84943 -0.00187 0.00000 0.00598 0.00595 1.85538 A4 1.13841 0.00254 0.00000 0.01550 0.01533 1.15374 A5 2.12866 -0.00169 0.00000 -0.00801 -0.00793 2.12072 A6 2.00298 -0.00322 0.00000 -0.02543 -0.02554 1.97744 A7 1.72387 -0.00147 0.00000 -0.01964 -0.01977 1.70410 A8 1.76863 0.00025 0.00000 -0.02223 -0.02228 1.74635 A9 1.77968 -0.00039 0.00000 0.03977 0.04018 1.81986 A10 0.76517 -0.00569 0.00000 -0.00797 -0.00799 0.75719 A11 2.09434 -0.00073 0.00000 -0.00313 -0.00318 2.09116 A12 2.18913 -0.00185 0.00000 -0.01027 -0.01072 2.17841 A13 1.99969 0.00256 0.00000 0.01318 0.01318 2.01287 A14 2.02558 -0.00086 0.00000 0.00120 0.00107 2.02664 A15 1.57581 0.00149 0.00000 0.01205 0.01179 1.58760 A16 1.71797 -0.00200 0.00000 -0.00155 -0.00154 1.71642 A17 1.99970 0.00119 0.00000 0.01104 0.01102 2.01072 A18 2.18912 -0.00178 0.00000 -0.01268 -0.01326 2.17587 A19 1.62501 -0.00335 0.00000 -0.00588 -0.00590 1.61911 A20 1.90223 -0.00717 0.00000 -0.02030 -0.02004 1.88219 A21 2.09434 0.00060 0.00000 0.00191 0.00180 2.09613 A22 1.98518 -0.00066 0.00000 0.00277 0.00276 1.98793 A23 1.51723 0.00547 0.00000 0.02039 0.02015 1.53738 A24 2.16147 -0.00137 0.00000 0.00525 0.00509 2.16656 A25 1.50580 -0.00423 0.00000 -0.04396 -0.04407 1.46173 A26 0.87862 -0.01142 0.00000 -0.03227 -0.03170 0.84693 A27 2.12866 -0.00318 0.00000 -0.00668 -0.00667 2.12199 A28 2.14732 0.00170 0.00000 0.00445 0.00381 2.15113 A29 1.89876 -0.00199 0.00000 0.03806 0.03840 1.93716 A30 2.00720 0.00148 0.00000 0.00206 0.00165 2.00885 A31 1.57196 0.00063 0.00000 -0.00540 -0.00553 1.56643 A32 1.62063 0.00155 0.00000 -0.00992 -0.01011 1.61052 A33 1.94038 -0.00699 0.00000 -0.00202 -0.00206 1.93831 A34 1.17004 0.00191 0.00000 0.01370 0.01357 1.18361 A35 0.83159 -0.00983 0.00000 -0.01474 -0.01477 0.81681 A36 0.84125 -0.00755 0.00000 -0.00926 -0.00941 0.83183 A37 0.93070 -0.00824 0.00000 -0.01848 -0.01853 0.91217 A38 1.96704 -0.00456 0.00000 0.00833 0.00837 1.97541 A39 1.88420 -0.00086 0.00000 0.00127 0.00123 1.88543 A40 0.72503 -0.00561 0.00000 -0.00429 -0.00438 0.72065 A41 1.16604 0.00067 0.00000 0.01569 0.01576 1.18180 A42 1.22251 0.00237 0.00000 0.01708 0.01733 1.23984 A43 2.27365 -0.00353 0.00000 0.00222 0.00217 2.27582 A44 1.84415 -0.00437 0.00000 0.00961 0.00957 1.85372 A45 1.11285 0.00293 0.00000 0.02563 0.02567 1.13853 A46 1.69903 0.00050 0.00000 -0.00203 -0.00179 1.69724 A47 1.99951 -0.00029 0.00000 0.00989 0.00978 2.00929 A48 2.12221 0.00232 0.00000 0.00234 0.00200 2.12421 A49 2.16023 -0.00202 0.00000 -0.01034 -0.01061 2.14962 A50 1.00986 -0.00668 0.00000 -0.02325 -0.02329 0.98657 A51 1.98664 -0.00201 0.00000 -0.01526 -0.01546 1.97118 A52 0.90664 -0.00642 0.00000 -0.01706 -0.01721 0.88942 A53 1.13557 -0.00713 0.00000 -0.02601 -0.02592 1.10965 A54 1.79150 0.00071 0.00000 -0.01228 -0.01228 1.77921 A55 1.87547 -0.00377 0.00000 -0.00170 -0.00195 1.87352 A56 1.15338 0.00329 0.00000 0.02112 0.02110 1.17448 A57 1.65701 -0.00015 0.00000 -0.01274 -0.01259 1.64443 A58 1.99334 -0.00233 0.00000 0.00363 0.00344 1.99678 A59 1.54538 -0.00245 0.00000 -0.00883 -0.00862 1.53676 A60 2.26759 -0.00376 0.00000 -0.00236 -0.00240 2.26518 A61 2.15235 -0.00269 0.00000 -0.01117 -0.01131 2.14104 A62 2.08991 0.00112 0.00000 0.00729 0.00746 2.09737 A63 2.02730 0.00185 0.00000 0.00420 0.00417 2.03147 D1 3.13270 0.00091 0.00000 0.02476 0.02503 -3.12546 D2 -0.00073 0.00314 0.00000 0.06065 0.06051 0.05977 D3 -0.00457 -0.00105 0.00000 -0.01601 -0.01592 -0.02049 D4 -3.13800 0.00118 0.00000 0.01988 0.01955 -3.11845 D5 1.94426 -0.00182 0.00000 -0.01803 -0.01785 1.92641 D6 -1.18917 0.00041 0.00000 0.01786 0.01762 -1.17155 D7 2.57984 0.00040 0.00000 0.00391 0.00389 2.58373 D8 3.09574 -0.00156 0.00000 -0.00115 -0.00142 3.09432 D9 -3.13381 -0.00243 0.00000 -0.03580 -0.03570 3.11368 D10 0.00000 -0.00026 0.00000 0.00510 0.00504 0.00504 D11 1.09134 -0.00020 0.00000 -0.03910 -0.03895 1.05239 D12 1.48333 -0.00574 0.00000 -0.05389 -0.05339 1.42994 D13 0.01556 -0.00029 0.00000 -0.00156 -0.00158 0.01397 D14 -3.13382 0.00187 0.00000 0.03934 0.03915 -3.09466 D15 -2.04248 0.00193 0.00000 -0.00486 -0.00484 -2.04732 D16 -1.65049 -0.00361 0.00000 -0.01965 -0.01927 -1.66977 D17 1.65978 0.00090 0.00000 0.01354 0.01331 1.67310 D18 -1.48959 0.00307 0.00000 0.05444 0.05405 -1.43554 D19 -0.39825 0.00312 0.00000 0.01024 0.01006 -0.38819 D20 -0.00626 -0.00241 0.00000 -0.00455 -0.00438 -0.01064 D21 -2.47112 0.00245 0.00000 0.01239 0.01236 -2.45876 D22 2.02828 0.00092 0.00000 0.01667 0.01653 2.04481 D23 -2.05943 0.00115 0.00000 0.01898 0.01903 -2.04039 D24 1.15989 -0.00245 0.00000 -0.01989 -0.01986 1.14002 D25 -3.13805 -0.00256 0.00000 -0.01705 -0.01680 3.12834 D26 -0.00065 -0.00283 0.00000 -0.06840 -0.06828 -0.06893 D27 1.29645 -0.00139 0.00000 -0.02906 -0.02875 1.26770 D28 -0.00463 -0.00028 0.00000 0.02593 0.02583 0.02121 D29 3.13278 -0.00056 0.00000 -0.02541 -0.02565 3.10713 D30 -1.85331 0.00088 0.00000 0.01392 0.01388 -1.83943 D31 2.21826 -0.00458 0.00000 0.00322 0.00358 2.22184 D32 -0.92753 -0.00485 0.00000 -0.04812 -0.04790 -0.97543 D33 0.36957 -0.00341 0.00000 -0.00879 -0.00837 0.36120 D34 -2.68356 -0.00006 0.00000 -0.00141 -0.00160 -2.68516 D35 -1.73889 -0.00103 0.00000 0.00567 0.00556 -1.73333 D36 -2.16862 -0.00020 0.00000 0.00220 0.00222 -2.16640 D37 1.52947 0.00057 0.00000 -0.01164 -0.01179 1.51768 D38 2.47414 -0.00040 0.00000 -0.00455 -0.00463 2.46951 D39 2.04441 0.00043 0.00000 -0.00802 -0.00797 2.03644 D40 -2.29855 -0.00354 0.00000 -0.01707 -0.01691 -2.31546 D41 -2.79925 -0.00142 0.00000 -0.01788 -0.01781 -2.81707 D42 -0.87861 -0.00300 0.00000 -0.01022 -0.01008 -0.88869 D43 -3.03621 -0.00121 0.00000 -0.00616 -0.00623 -3.04244 D44 1.81997 -0.00056 0.00000 0.01218 0.01213 1.83210 D45 1.31927 0.00157 0.00000 0.01137 0.01122 1.33049 D46 -3.04327 -0.00002 0.00000 0.01904 0.01895 -3.02432 D47 1.08231 0.00178 0.00000 0.02309 0.02281 1.10512 D48 3.10781 0.00095 0.00000 0.00050 0.00083 3.10864 D49 2.60711 0.00308 0.00000 -0.00031 -0.00008 2.60704 D50 -1.75543 0.00149 0.00000 0.00736 0.00766 -1.74777 D51 2.37016 0.00329 0.00000 0.01141 0.01151 2.38167 D52 1.88134 0.00396 0.00000 0.02470 0.02436 1.90571 D53 -0.02661 0.00164 0.00000 0.00617 0.00613 -0.02048 D54 -0.46170 0.00451 0.00000 0.01355 0.01336 -0.44834 D55 0.44711 -0.00216 0.00000 -0.00593 -0.00613 0.44098 D56 1.65058 -0.00176 0.00000 -0.00719 -0.00726 1.64332 D57 -1.67458 0.00032 0.00000 -0.00451 -0.00460 -1.67918 D58 -0.06824 0.00220 0.00000 0.01132 0.01130 -0.05694 D59 -0.50333 0.00507 0.00000 0.01870 0.01854 -0.48479 D60 0.40548 -0.00160 0.00000 -0.00078 -0.00095 0.40453 D61 1.60895 -0.00120 0.00000 -0.00204 -0.00209 1.60687 D62 -1.71621 0.00088 0.00000 0.00065 0.00058 -1.71563 D63 0.42701 -0.00280 0.00000 -0.00261 -0.00255 0.42445 D64 -0.00809 0.00008 0.00000 0.00478 0.00468 -0.00340 D65 0.90072 -0.00659 0.00000 -0.01471 -0.01481 0.88591 D66 2.10420 -0.00620 0.00000 -0.01597 -0.01594 2.08826 D67 -1.22096 -0.00412 0.00000 -0.01328 -0.01328 -1.23424 D68 -1.55407 0.00132 0.00000 -0.01403 -0.01398 -1.56805 D69 -1.98916 0.00419 0.00000 -0.00665 -0.00675 -1.99591 D70 -1.08035 -0.00248 0.00000 -0.02613 -0.02624 -1.10659 D71 0.12312 -0.00208 0.00000 -0.02740 -0.02737 0.09575 D72 3.08115 0.00000 0.00000 -0.02471 -0.02471 3.05644 D73 1.53101 0.00151 0.00000 0.02922 0.02924 1.56025 D74 1.09591 0.00438 0.00000 0.03660 0.03648 1.13239 D75 2.00472 -0.00229 0.00000 0.01712 0.01699 2.02171 D76 -3.07499 -0.00189 0.00000 0.01585 0.01585 -3.05913 D77 -0.11697 0.00019 0.00000 0.01854 0.01852 -0.09845 Item Value Threshold Converged? Maximum Force 0.023181 0.000450 NO RMS Force 0.006034 0.000300 NO Maximum Displacement 0.082983 0.001800 NO RMS Displacement 0.019386 0.001200 NO Predicted change in Energy=-1.648517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343963 1.363135 0.209226 2 1 0 -0.754719 0.642131 0.907333 3 1 0 -0.871118 2.311481 0.161652 4 6 0 0.750074 1.137632 -0.516400 5 1 0 1.121968 1.909393 -1.190419 6 6 0 1.487702 -0.099219 -0.529210 7 1 0 2.344917 -0.121524 -1.202093 8 6 0 1.167134 -1.179241 0.179429 9 1 0 1.754166 -2.092773 0.122237 10 1 0 0.345653 -1.204199 0.885727 11 6 0 -0.447696 -1.383365 -1.338095 12 1 0 0.425257 -1.533993 -1.958935 13 1 0 -0.705208 -2.218315 -0.695013 14 6 0 -1.140407 -0.236718 -1.363259 15 1 0 -0.925692 0.550505 -2.049518 16 1 0 -2.061909 -0.139927 -0.786871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084399 0.000000 3 H 1.086055 1.832027 0.000000 4 C 1.332030 2.130009 2.113277 0.000000 5 H 2.099133 3.086822 2.441754 1.090056 0.000000 6 C 2.457389 2.764363 3.442789 1.440158 2.146038 7 H 3.380253 3.826303 4.257017 2.144568 2.370731 8 C 2.957698 2.746044 4.042267 2.454794 3.379080 9 H 4.043886 3.793491 5.127487 3.442611 4.259117 10 H 2.743069 2.149469 3.790095 2.759291 3.821976 11 C 3.154080 3.039546 4.010039 2.909512 3.650741 12 H 3.699456 3.787262 4.578772 3.053522 3.596239 13 H 3.711459 3.279042 4.613074 3.662257 4.541142 14 C 2.380454 2.465100 2.981810 2.485946 3.123141 15 H 2.469960 2.963207 2.827240 2.345924 2.603371 16 H 2.490531 2.278308 2.885668 3.100413 3.807839 6 7 8 9 10 6 C 0.000000 7 H 1.089995 0.000000 8 C 1.330932 2.101081 0.000000 9 H 2.114154 2.447174 1.087391 0.000000 10 H 2.127746 3.086784 1.083656 1.832045 0.000000 11 C 2.459490 3.067480 2.225359 2.735695 2.367886 12 H 2.287244 2.500595 2.291033 2.531702 2.864822 13 H 3.054000 3.735897 2.313005 2.594645 2.152088 14 C 2.760706 3.490950 2.931379 3.745689 2.863971 15 H 2.925397 3.444799 3.512854 4.345696 3.648420 16 H 3.559183 4.426383 3.527127 4.382067 3.118752 11 12 13 14 15 11 C 0.000000 12 H 1.081749 0.000000 13 H 1.084900 1.828591 0.000000 14 C 1.339880 2.118739 2.136042 0.000000 15 H 2.115291 2.485639 3.090252 1.066196 0.000000 16 H 2.110845 3.082718 2.483701 1.091218 1.833565 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642215 0.048746 0.568339 2 1 0 1.138250 0.243913 1.508472 3 1 0 2.651233 0.443728 0.494924 4 6 0 1.097044 -0.656682 -0.421339 5 1 0 1.661465 -0.830993 -1.337454 6 6 0 -0.240861 -1.189563 -0.411138 7 1 0 -0.536031 -1.720333 -1.316260 8 6 0 -1.107498 -1.040596 0.587926 9 1 0 -2.111582 -1.454935 0.537348 10 1 0 -0.859208 -0.549942 1.521693 11 6 0 -1.255016 1.039947 -0.187832 12 1 0 -1.668648 0.489574 -1.022206 13 1 0 -1.907268 1.128008 0.674618 14 6 0 -0.019204 1.556125 -0.227938 15 1 0 0.587687 1.529114 -1.104139 16 1 0 0.344021 2.174006 0.594891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3395604 3.8726647 2.5647700 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1458168069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.569186796 A.U. after 13 cycles Convg = 0.7951D-08 -V/T = 2.0007 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 0.001171332 0.007143026 0.010001772 2 1 0.008809661 0.009423877 -0.002707480 3 1 0.003661887 -0.008370056 -0.001947637 4 6 0.025460796 0.016439106 0.013078561 5 1 -0.006131468 -0.005827289 0.007436204 6 6 0.038979296 0.020661053 0.020843161 7 1 -0.008234291 -0.003560632 0.007072033 8 6 0.017871398 0.001478922 0.019993098 9 1 -0.005720086 0.008364753 -0.001226085 10 1 0.013811226 0.003827191 -0.001251906 11 6 -0.025259090 -0.004650239 -0.023068453 12 1 -0.021279971 -0.005566951 -0.005525406 13 1 -0.005119208 0.004535781 -0.011406899 14 6 -0.041146838 -0.039230876 -0.016888149 15 1 -0.005322076 -0.004893682 -0.004739511 16 1 0.008447429 0.000226015 -0.009663301 ------------------------------------------------------------------- Cartesian Forces: Max 0.041146838 RMS 0.015009303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014475794 RMS 0.004261085 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.64D-02 DEPred=-1.65D-02 R= 9.98D-01 SS= 1.41D+00 RLast= 3.56D-01 DXNew= 5.0454D-01 1.0688D+00 Trust test= 9.98D-01 RLast= 3.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03702603 RMS(Int)= 0.00434447 Iteration 2 RMS(Cart)= 0.00306323 RMS(Int)= 0.00123292 Iteration 3 RMS(Cart)= 0.00000743 RMS(Int)= 0.00123289 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123289 Iteration 1 RMS(Cart)= 0.00001089 RMS(Int)= 0.00002558 Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00002791 Iteration 3 RMS(Cart)= 0.00000584 RMS(Int)= 0.00003211 Iteration 4 RMS(Cart)= 0.00000430 RMS(Int)= 0.00003616 Iteration 5 RMS(Cart)= 0.00000317 RMS(Int)= 0.00003953 Iteration 6 RMS(Cart)= 0.00000234 RMS(Int)= 0.00004220 Iteration 7 RMS(Cart)= 0.00000173 RMS(Int)= 0.00004426 Iteration 8 RMS(Cart)= 0.00000129 RMS(Int)= 0.00004584 Iteration 9 RMS(Cart)= 0.00000096 RMS(Int)= 0.00004704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04922 -0.00748 -0.05041 0.00000 -0.05065 1.99856 R2 2.05235 -0.00900 -0.04386 0.00000 -0.04386 2.00848 R3 2.51717 -0.00445 -0.01091 0.00000 -0.00945 2.50772 R4 4.49841 0.00743 -0.00003 0.00000 0.00000 4.49841 R5 4.66755 0.00468 0.00819 0.00000 0.00660 4.67414 R6 4.70642 0.00397 0.02952 0.00000 0.02966 4.73608 R7 4.65836 0.00294 0.00518 0.00000 0.00555 4.66391 R8 2.05991 -0.01082 -0.05683 0.00000 -0.05683 2.00308 R9 2.72151 -0.00378 -0.03683 0.00000 -0.03614 2.68536 R10 4.69776 0.01420 0.23152 0.00000 0.23166 4.92942 R11 4.43315 0.01216 0.22644 0.00000 0.22755 4.66070 R12 2.05979 -0.01077 -0.05706 0.00000 -0.05706 2.00273 R13 2.51510 -0.00667 -0.01508 0.00000 -0.01173 2.50337 R14 4.64776 0.01346 0.20811 0.00000 0.20800 4.85576 R15 4.32226 0.01277 0.25023 0.00000 0.25200 4.57427 R16 5.21698 0.01047 0.21647 0.00000 0.21786 5.43484 R17 2.05487 -0.00969 -0.03882 0.00000 -0.03798 2.01689 R18 2.04781 -0.00832 -0.05321 0.00000 -0.05285 1.99497 R19 4.20532 0.01218 0.00002 0.00000 0.00002 4.20534 R20 4.32943 0.00720 0.04255 0.00000 0.03956 4.36899 R21 4.37095 0.00856 0.06575 0.00000 0.06565 4.43660 R22 5.16971 0.00175 -0.06879 0.00000 -0.07012 5.09959 R23 4.47466 0.00562 0.00497 0.00000 0.00563 4.48029 R24 2.04421 -0.01070 -0.06265 0.00000 -0.06518 1.97903 R25 2.05016 -0.01035 -0.05075 0.00000 -0.05127 1.99889 R26 2.53201 -0.01448 -0.03330 0.00000 -0.03596 2.49604 R27 2.01482 -0.00222 -0.00258 0.00000 -0.00329 2.01152 R28 2.06210 -0.01292 -0.07265 0.00000 -0.07332 1.98878 A1 2.00968 0.00049 0.00495 0.00000 0.00335 2.01302 A2 2.15226 0.00023 0.00988 0.00000 0.00699 2.15925 A3 1.85538 -0.00167 0.01190 0.00000 0.01169 1.86707 A4 1.15374 0.00134 0.03066 0.00000 0.02959 1.18333 A5 2.12072 -0.00076 -0.01587 0.00000 -0.01548 2.10524 A6 1.97744 -0.00245 -0.05108 0.00000 -0.05182 1.92562 A7 1.70410 -0.00115 -0.03953 0.00000 -0.04043 1.66367 A8 1.74635 -0.00053 -0.04456 0.00000 -0.04486 1.70149 A9 1.81986 0.00060 0.08036 0.00000 0.08288 1.90274 A10 0.75719 -0.00347 -0.01597 0.00000 -0.01607 0.74112 A11 2.09116 -0.00086 -0.00636 0.00000 -0.00664 2.08451 A12 2.17841 -0.00092 -0.02144 0.00000 -0.02403 2.15438 A13 2.01287 0.00171 0.02635 0.00000 0.02631 2.03918 A14 2.02664 -0.00059 0.00213 0.00000 0.00134 2.02798 A15 1.58760 0.00116 0.02358 0.00000 0.02204 1.60964 A16 1.71642 -0.00124 -0.00309 0.00000 -0.00292 1.71350 A17 2.01072 0.00103 0.02204 0.00000 0.02194 2.03266 A18 2.17587 -0.00097 -0.02651 0.00000 -0.02994 2.14592 A19 1.61911 -0.00216 -0.01180 0.00000 -0.01191 1.60720 A20 1.88219 -0.00452 -0.04008 0.00000 -0.03857 1.84362 A21 2.09613 -0.00011 0.00359 0.00000 0.00288 2.09902 A22 1.98793 -0.00046 0.00552 0.00000 0.00544 1.99337 A23 1.53738 0.00331 0.04029 0.00000 0.03882 1.57620 A24 2.16656 -0.00087 0.01018 0.00000 0.00928 2.17585 A25 1.46173 -0.00281 -0.08815 0.00000 -0.08879 1.37294 A26 0.84693 -0.00702 -0.06339 0.00000 -0.06003 0.78690 A27 2.12199 -0.00136 -0.01334 0.00000 -0.01334 2.10864 A28 2.15113 0.00005 0.00762 0.00000 0.00376 2.15489 A29 1.93716 -0.00090 0.07680 0.00000 0.07891 2.01607 A30 2.00885 0.00133 0.00330 0.00000 0.00074 2.00959 A31 1.56643 -0.00006 -0.01105 0.00000 -0.01200 1.55444 A32 1.61052 0.00012 -0.02022 0.00000 -0.02136 1.58916 A33 1.93831 -0.00472 -0.00413 0.00000 -0.00427 1.93404 A34 1.18361 0.00106 0.02715 0.00000 0.02641 1.21002 A35 0.81681 -0.00608 -0.02955 0.00000 -0.02973 0.78708 A36 0.83183 -0.00461 -0.01883 0.00000 -0.01986 0.81197 A37 0.91217 -0.00531 -0.03706 0.00000 -0.03737 0.87480 A38 1.97541 -0.00280 0.01675 0.00000 0.01696 1.99237 A39 1.88543 -0.00031 0.00246 0.00000 0.00219 1.88762 A40 0.72065 -0.00354 -0.00875 0.00000 -0.00927 0.71139 A41 1.18180 0.00041 0.03153 0.00000 0.03194 1.21374 A42 1.23984 0.00135 0.03465 0.00000 0.03625 1.27609 A43 2.27582 -0.00211 0.00435 0.00000 0.00406 2.27988 A44 1.85372 -0.00293 0.01914 0.00000 0.01894 1.87266 A45 1.13853 0.00213 0.05135 0.00000 0.05165 1.19018 A46 1.69724 0.00032 -0.00358 0.00000 -0.00216 1.69508 A47 2.00929 -0.00021 0.01957 0.00000 0.01879 2.02808 A48 2.12421 0.00122 0.00400 0.00000 0.00202 2.12622 A49 2.14962 -0.00101 -0.02122 0.00000 -0.02288 2.12674 A50 0.98657 -0.00407 -0.04658 0.00000 -0.04692 0.93966 A51 1.97118 -0.00117 -0.03093 0.00000 -0.03224 1.93894 A52 0.88942 -0.00417 -0.03443 0.00000 -0.03532 0.85411 A53 1.10965 -0.00464 -0.05184 0.00000 -0.05133 1.05832 A54 1.77921 0.00024 -0.02456 0.00000 -0.02464 1.75457 A55 1.87352 -0.00266 -0.00390 0.00000 -0.00533 1.86819 A56 1.17448 0.00205 0.04219 0.00000 0.04205 1.21652 A57 1.64443 -0.00016 -0.02518 0.00000 -0.02446 1.61996 A58 1.99678 -0.00175 0.00688 0.00000 0.00581 2.00259 A59 1.53676 -0.00177 -0.01723 0.00000 -0.01585 1.52091 A60 2.26518 -0.00246 -0.00481 0.00000 -0.00512 2.26007 A61 2.14104 -0.00175 -0.02262 0.00000 -0.02341 2.11763 A62 2.09737 0.00108 0.01492 0.00000 0.01593 2.11330 A63 2.03147 0.00094 0.00834 0.00000 0.00811 2.03958 D1 -3.12546 0.00068 0.05006 0.00000 0.05165 -3.07381 D2 0.05977 0.00268 0.12101 0.00000 0.12002 0.17980 D3 -0.02049 -0.00068 -0.03185 0.00000 -0.03137 -0.05186 D4 -3.11845 0.00132 0.03910 0.00000 0.03701 -3.08144 D5 1.92641 -0.00129 -0.03570 0.00000 -0.03468 1.89173 D6 -1.17155 0.00070 0.03525 0.00000 0.03370 -1.13785 D7 2.58373 0.00047 0.00778 0.00000 0.00766 2.59139 D8 3.09432 -0.00090 -0.00283 0.00000 -0.00454 3.08978 D9 3.11368 -0.00230 -0.07139 0.00000 -0.07072 3.04296 D10 0.00504 -0.00034 0.01008 0.00000 0.00962 0.01466 D11 1.05239 -0.00088 -0.07790 0.00000 -0.07695 0.97544 D12 1.42994 -0.00426 -0.10678 0.00000 -0.10383 1.32611 D13 0.01397 -0.00033 -0.00316 0.00000 -0.00329 0.01069 D14 -3.09466 0.00162 0.07831 0.00000 0.07705 -3.01762 D15 -2.04732 0.00109 -0.00967 0.00000 -0.00951 -2.05683 D16 -1.66977 -0.00229 -0.03855 0.00000 -0.03640 -1.70616 D17 1.67310 0.00068 0.02662 0.00000 0.02532 1.69841 D18 -1.43554 0.00264 0.10810 0.00000 0.10565 -1.32989 D19 -0.38819 0.00211 0.02012 0.00000 0.01909 -0.36910 D20 -0.01064 -0.00127 -0.00876 0.00000 -0.00780 -0.01844 D21 -2.45876 0.00164 0.02472 0.00000 0.02448 -2.43428 D22 2.04481 0.00080 0.03306 0.00000 0.03215 2.07697 D23 -2.04039 0.00124 0.03806 0.00000 0.03829 -2.00210 D24 1.14002 -0.00133 -0.03973 0.00000 -0.03964 1.10038 D25 3.12834 -0.00277 -0.03360 0.00000 -0.03180 3.09653 D26 -0.06893 -0.00224 -0.13657 0.00000 -0.13561 -0.20453 D27 1.26770 -0.00145 -0.05751 0.00000 -0.05544 1.21226 D28 0.02121 -0.00074 0.05167 0.00000 0.05117 0.07238 D29 3.10713 -0.00021 -0.05130 0.00000 -0.05263 3.05450 D30 -1.83943 0.00058 0.02776 0.00000 0.02753 -1.81190 D31 2.22184 -0.00359 0.00716 0.00000 0.00932 2.23116 D32 -0.97543 -0.00306 -0.09580 0.00000 -0.09448 -1.06991 D33 0.36120 -0.00228 -0.01675 0.00000 -0.01432 0.34688 D34 -2.68516 -0.00005 -0.00320 0.00000 -0.00443 -2.68960 D35 -1.73333 -0.00055 0.01112 0.00000 0.01046 -1.72287 D36 -2.16640 -0.00035 0.00444 0.00000 0.00460 -2.16179 D37 1.51768 0.00008 -0.02358 0.00000 -0.02462 1.49307 D38 2.46951 -0.00042 -0.00926 0.00000 -0.00972 2.45979 D39 2.03644 -0.00021 -0.01594 0.00000 -0.01558 2.02087 D40 -2.31546 -0.00225 -0.03382 0.00000 -0.03271 -2.34817 D41 -2.81707 -0.00115 -0.03563 0.00000 -0.03514 -2.85221 D42 -0.88869 -0.00219 -0.02016 0.00000 -0.01938 -0.90807 D43 -3.04244 -0.00052 -0.01246 0.00000 -0.01287 -3.05530 D44 1.83210 0.00021 0.02425 0.00000 0.02424 1.85634 D45 1.33049 0.00131 0.02244 0.00000 0.02181 1.35230 D46 -3.02432 0.00027 0.03791 0.00000 0.03757 -2.98675 D47 1.10512 0.00194 0.04562 0.00000 0.04408 1.14920 D48 3.10864 0.00081 0.00166 0.00000 0.00366 3.11230 D49 2.60704 0.00191 -0.00015 0.00000 0.00122 2.60826 D50 -1.74777 0.00088 0.01531 0.00000 0.01699 -1.73078 D51 2.38167 0.00254 0.02302 0.00000 0.02350 2.40517 D52 1.90571 0.00231 0.04873 0.00000 0.04692 1.95263 D53 -0.02048 0.00097 0.01225 0.00000 0.01200 -0.00849 D54 -0.44834 0.00282 0.02673 0.00000 0.02559 -0.42275 D55 0.44098 -0.00151 -0.01226 0.00000 -0.01349 0.42749 D56 1.64332 -0.00160 -0.01453 0.00000 -0.01493 1.62839 D57 -1.67918 0.00030 -0.00920 0.00000 -0.00972 -1.68890 D58 -0.05694 0.00143 0.02261 0.00000 0.02243 -0.03450 D59 -0.48479 0.00328 0.03708 0.00000 0.03602 -0.44877 D60 0.40453 -0.00105 -0.00191 0.00000 -0.00306 0.40147 D61 1.60687 -0.00114 -0.00417 0.00000 -0.00449 1.60237 D62 -1.71563 0.00076 0.00115 0.00000 0.00071 -1.71492 D63 0.42445 -0.00187 -0.00511 0.00000 -0.00473 0.41972 D64 -0.00340 -0.00002 0.00936 0.00000 0.00886 0.00546 D65 0.88591 -0.00435 -0.02962 0.00000 -0.03022 0.85569 D66 2.08826 -0.00444 -0.03189 0.00000 -0.03166 2.05660 D67 -1.23424 -0.00254 -0.02656 0.00000 -0.02645 -1.26070 D68 -1.56805 0.00104 -0.02797 0.00000 -0.02769 -1.59574 D69 -1.99591 0.00289 -0.01350 0.00000 -0.01409 -2.01000 D70 -1.10659 -0.00144 -0.05248 0.00000 -0.05317 -1.15976 D71 0.09575 -0.00153 -0.05475 0.00000 -0.05461 0.04114 D72 3.05644 0.00037 -0.04942 0.00000 -0.04940 3.00704 D73 1.56025 0.00108 0.05849 0.00000 0.05863 1.61888 D74 1.13239 0.00293 0.07296 0.00000 0.07222 1.20461 D75 2.02171 -0.00140 0.03397 0.00000 0.03314 2.05485 D76 -3.05913 -0.00149 0.03170 0.00000 0.03170 -3.02743 D77 -0.09845 0.00041 0.03703 0.00000 0.03691 -0.06154 Item Value Threshold Converged? Maximum Force 0.012191 0.000450 NO RMS Force 0.003679 0.000300 NO Maximum Displacement 0.168693 0.001800 NO RMS Displacement 0.039258 0.001200 NO Predicted change in Energy=-1.813063D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321759 1.322583 0.183896 2 1 0 -0.694370 0.626129 0.887187 3 1 0 -0.864129 2.234035 0.115146 4 6 0 0.813148 1.159312 -0.484189 5 1 0 1.154173 1.929442 -1.127745 6 6 0 1.549101 -0.056272 -0.492248 7 1 0 2.390281 -0.094814 -1.135761 8 6 0 1.154891 -1.141604 0.157020 9 1 0 1.713107 -2.049125 0.094488 10 1 0 0.373464 -1.143706 0.866845 11 6 0 -0.481254 -1.389287 -1.330915 12 1 0 0.335989 -1.543411 -1.967399 13 1 0 -0.750638 -2.203155 -0.711301 14 6 0 -1.184752 -0.271722 -1.358831 15 1 0 -0.968251 0.501287 -2.057862 16 1 0 -2.072842 -0.174691 -0.802537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.057595 0.000000 3 H 1.062844 1.791711 0.000000 4 C 1.327030 2.106554 2.080263 0.000000 5 H 2.065685 3.029140 2.389791 1.059983 0.000000 6 C 2.420440 2.720602 3.382028 1.421033 2.122001 7 H 3.332517 3.758610 4.192790 2.117717 2.371843 8 C 2.872879 2.660412 3.933590 2.412913 3.328956 9 H 3.939174 3.685281 4.998803 3.382138 4.199436 10 H 2.651855 2.067123 3.675027 2.706013 3.745949 11 C 3.110359 3.004546 3.919968 2.981237 3.705383 12 H 3.643436 3.730578 4.477318 3.119664 3.665400 13 H 3.662806 3.250105 4.514925 3.715264 4.569474 14 C 2.380456 2.468037 2.924760 2.608536 3.220108 15 H 2.473450 2.960390 2.781226 2.466338 2.722027 16 H 2.506227 2.323073 2.846943 3.195285 3.866104 6 7 8 9 10 6 C 0.000000 7 H 1.059801 0.000000 8 C 1.324725 2.072014 0.000000 9 H 2.083895 2.406535 1.067291 0.000000 10 H 2.100421 3.029547 1.055691 1.791916 0.000000 11 C 2.569558 3.155861 2.225369 2.698588 2.370866 12 H 2.420598 2.647673 2.311970 2.530530 2.862536 13 H 3.153710 3.806657 2.347746 2.596740 2.208299 14 C 2.875993 3.586352 2.920347 3.697146 2.853424 15 H 3.016468 3.533460 3.480305 4.280992 3.613878 16 H 3.637138 4.476258 3.503417 4.318746 3.116126 11 12 13 14 15 11 C 0.000000 12 H 1.047259 0.000000 13 H 1.057767 1.787121 0.000000 14 C 1.320849 2.073693 2.082831 0.000000 15 H 2.083240 2.426936 3.028958 1.064453 0.000000 16 H 2.070647 3.005456 2.423059 1.052417 1.803581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463388 0.622170 0.556298 2 1 0 0.941082 0.608134 1.475812 3 1 0 2.223339 1.360871 0.476095 4 6 0 1.299748 -0.285614 -0.397725 5 1 0 1.903581 -0.241544 -1.267787 6 6 0 0.260406 -1.254623 -0.386576 7 1 0 0.175965 -1.866530 -1.247749 8 6 0 -0.648844 -1.325030 0.574258 9 1 0 -1.439158 -2.040818 0.527755 10 1 0 -0.575125 -0.796865 1.485352 11 6 0 -1.553330 0.555770 -0.198245 12 1 0 -1.749084 -0.063047 -1.020131 13 1 0 -2.194097 0.441420 0.635549 14 6 0 -0.611830 1.481554 -0.232056 15 1 0 -0.040156 1.657721 -1.112518 16 1 0 -0.503572 2.175302 0.551893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3487973 3.8768065 2.5332903 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0526415695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.586672263 A.U. after 15 cycles Convg = 0.4882D-08 -V/T = 1.9988 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 0.007019754 0.011734741 0.003912871 2 1 -0.000331151 -0.005065806 0.008247341 3 1 -0.006156308 0.006560416 -0.002169217 4 6 0.012763324 0.004587020 0.015012301 5 1 0.002885995 0.009451602 -0.006164290 6 6 0.017685417 0.015979549 0.017754453 7 1 0.009702606 -0.003238928 -0.006105157 8 6 0.025480685 -0.000879700 0.013052310 9 1 0.001587719 -0.005292336 -0.001819142 10 1 -0.004366572 0.002260360 0.010020203 11 6 -0.022795544 -0.007804582 -0.011366810 12 1 0.004151108 -0.008084314 -0.017983094 13 1 -0.007325896 -0.012396838 0.001958307 14 6 -0.019323115 -0.010165323 -0.025914669 15 1 -0.005272443 -0.000738012 -0.004907616 16 1 -0.015705577 0.003092151 0.006472209 ------------------------------------------------------------------- Cartesian Forces: Max 0.025914669 RMS 0.010951136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013400109 RMS 0.003617408 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00461 0.00674 0.00744 0.01031 Eigenvalues --- 0.01197 0.01369 0.01407 0.01527 0.01744 Eigenvalues --- 0.01788 0.01875 0.02142 0.02175 0.02411 Eigenvalues --- 0.02531 0.02813 0.03608 0.04536 0.05403 Eigenvalues --- 0.06051 0.06335 0.07866 0.09295 0.10062 Eigenvalues --- 0.11808 0.23682 0.24656 0.24776 0.25719 Eigenvalues --- 0.27079 0.28815 0.29914 0.32549 0.33305 Eigenvalues --- 0.33933 0.35454 0.42704 0.46878 0.50313 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.78729363D-02 EMin= 2.78779057D-03 Quartic linear search produced a step of 0.28766. Iteration 1 RMS(Cart)= 0.03482293 RMS(Int)= 0.00692112 Iteration 2 RMS(Cart)= 0.00470104 RMS(Int)= 0.00105565 Iteration 3 RMS(Cart)= 0.00001572 RMS(Int)= 0.00105551 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105551 Iteration 1 RMS(Cart)= 0.00003571 RMS(Int)= 0.00009112 Iteration 2 RMS(Cart)= 0.00002510 RMS(Int)= 0.00009992 Iteration 3 RMS(Cart)= 0.00001767 RMS(Int)= 0.00011510 Iteration 4 RMS(Cart)= 0.00001245 RMS(Int)= 0.00012901 Iteration 5 RMS(Cart)= 0.00000879 RMS(Int)= 0.00014009 Iteration 6 RMS(Cart)= 0.00000623 RMS(Int)= 0.00014849 Iteration 7 RMS(Cart)= 0.00000442 RMS(Int)= 0.00015473 Iteration 8 RMS(Cart)= 0.00000315 RMS(Int)= 0.00015933 Iteration 9 RMS(Cart)= 0.00000225 RMS(Int)= 0.00016269 Iteration 10 RMS(Cart)= 0.00000161 RMS(Int)= 0.00016515 Iteration 11 RMS(Cart)= 0.00000116 RMS(Int)= 0.00016694 Iteration 12 RMS(Cart)= 0.00000084 RMS(Int)= 0.00016825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99856 0.00683 -0.01457 0.03505 0.02035 2.01892 R2 2.00848 0.00891 -0.01262 0.03252 0.01990 2.02838 R3 2.50772 0.00634 -0.00272 0.02342 0.02256 2.53028 R4 4.49841 0.00565 0.00000 0.00000 0.00000 4.49841 R5 4.67414 0.00298 0.00190 0.00216 0.00342 4.67756 R6 4.73608 0.00698 0.00853 0.06813 0.07831 4.81439 R7 4.66391 0.00487 0.00160 0.00673 0.00927 4.67319 R8 2.00308 0.01154 -0.01635 0.04490 0.02855 2.03163 R9 2.68536 0.01002 -0.01040 0.01252 0.00321 2.68858 R10 4.92942 0.00903 0.06664 0.16814 0.23508 5.16450 R11 4.66070 0.00686 0.06546 0.18928 0.25587 4.91657 R12 2.00273 0.01153 -0.01641 0.04446 0.02805 2.03078 R13 2.50337 0.00751 -0.00337 0.03083 0.02989 2.53325 R14 4.85576 0.01023 0.05983 0.15504 0.21441 5.07017 R15 4.57427 0.00872 0.07249 0.19902 0.27343 4.84770 R16 5.43484 0.01338 0.06267 0.17738 0.24093 5.67577 R17 2.01689 0.00183 -0.01093 0.02493 0.01526 2.03215 R18 1.99497 0.00715 -0.01520 0.03869 0.02336 2.01833 R19 4.20534 0.00698 0.00001 0.00000 -0.00005 4.20528 R20 4.36899 0.00744 0.01138 0.05080 0.06176 4.43075 R21 4.43660 0.00869 0.01889 0.09480 0.11462 4.55121 R22 5.09959 0.00488 -0.02017 -0.03337 -0.05588 5.04371 R23 4.48029 0.00662 0.00162 0.01474 0.01823 4.49852 R24 1.97903 0.01031 -0.01875 0.05292 0.03264 2.01168 R25 1.99889 0.00850 -0.01475 0.04009 0.02511 2.02399 R26 2.49604 0.01281 -0.01035 0.03929 0.02660 2.52264 R27 2.01152 0.00090 -0.00095 0.00383 0.00174 2.01326 R28 1.98878 0.01340 -0.02109 0.06184 0.04005 2.02883 A1 2.01302 0.00221 0.00096 -0.00072 -0.00132 2.01171 A2 2.15925 -0.00330 0.00201 -0.01068 -0.01059 2.14866 A3 1.86707 -0.00119 0.00336 -0.00130 0.00213 1.86920 A4 1.18333 -0.00135 0.00851 -0.00243 0.00600 1.18933 A5 2.10524 0.00111 -0.00445 0.00777 0.00445 2.10969 A6 1.92562 -0.00061 -0.01491 -0.04618 -0.06197 1.86365 A7 1.66367 -0.00036 -0.01163 -0.04339 -0.05627 1.60740 A8 1.70149 -0.00219 -0.01290 -0.05245 -0.06534 1.63615 A9 1.90274 0.00301 0.02384 0.07806 0.10286 2.00560 A10 0.74112 0.00168 -0.00462 0.00494 -0.00035 0.74077 A11 2.08451 -0.00127 -0.00191 -0.00642 -0.00824 2.07627 A12 2.15438 0.00124 -0.00691 -0.00216 -0.01172 2.14266 A13 2.03918 -0.00009 0.00757 0.00382 0.01141 2.05059 A14 2.02798 0.00007 0.00038 0.00870 0.00846 2.03644 A15 1.60964 0.00063 0.00634 0.02297 0.02789 1.63753 A16 1.71350 0.00022 -0.00084 0.00389 0.00283 1.71634 A17 2.03266 0.00084 0.00631 0.01003 0.01630 2.04896 A18 2.14592 0.00085 -0.00861 -0.00473 -0.01649 2.12944 A19 1.60720 0.00012 -0.00342 -0.00391 -0.00769 1.59951 A20 1.84362 0.00090 -0.01110 -0.01106 -0.02199 1.82162 A21 2.09902 -0.00178 0.00083 -0.01077 -0.01012 2.08890 A22 1.99337 -0.00011 0.00156 0.00985 0.01084 2.00421 A23 1.57620 -0.00150 0.01117 0.01192 0.02239 1.59858 A24 2.17585 0.00048 0.00267 0.01049 0.01231 2.18816 A25 1.37294 0.00083 -0.02554 -0.04914 -0.07454 1.29840 A26 0.78690 0.00230 -0.01727 -0.01455 -0.03063 0.75627 A27 2.10864 0.00240 -0.00384 0.01184 0.00859 2.11724 A28 2.15489 -0.00287 0.00108 -0.01486 -0.01625 2.13864 A29 2.01607 0.00135 0.02270 0.06624 0.08908 2.10514 A30 2.00959 0.00076 0.00021 -0.00348 -0.00532 2.00427 A31 1.55444 -0.00197 -0.00345 -0.02934 -0.03362 1.52081 A32 1.58916 -0.00285 -0.00614 -0.03803 -0.04456 1.54460 A33 1.93404 0.00064 -0.00123 0.00987 0.00894 1.94298 A34 1.21002 -0.00076 0.00760 0.00735 0.01527 1.22530 A35 0.78708 0.00224 -0.00855 0.00556 -0.00395 0.78313 A36 0.81197 0.00115 -0.00571 0.00515 -0.00154 0.81043 A37 0.87480 0.00059 -0.01075 -0.00886 -0.02033 0.85447 A38 1.99237 0.00030 0.00488 0.03200 0.03623 2.02859 A39 1.88762 0.00045 0.00063 0.01162 0.01177 1.89939 A40 0.71139 0.00107 -0.00267 0.01454 0.01158 0.72296 A41 1.21374 -0.00053 0.00919 0.01555 0.02452 1.23826 A42 1.27609 -0.00095 0.01043 0.02730 0.03834 1.31444 A43 2.27988 0.00062 0.00117 0.02286 0.02384 2.30371 A44 1.87266 0.00008 0.00545 0.02666 0.03169 1.90435 A45 1.19018 0.00019 0.01486 0.04363 0.05832 1.24850 A46 1.69508 -0.00045 -0.00062 0.00520 0.00549 1.70057 A47 2.02808 -0.00063 0.00541 0.00024 0.00323 2.03131 A48 2.12622 -0.00069 0.00058 -0.00759 -0.00879 2.11743 A49 2.12674 0.00136 -0.00658 0.00214 -0.00630 2.12044 A50 0.93966 0.00144 -0.01350 -0.01829 -0.03253 0.90713 A51 1.93894 0.00077 -0.00927 -0.01414 -0.02464 1.91430 A52 0.85411 0.00049 -0.01016 -0.00947 -0.02062 0.83348 A53 1.05832 0.00062 -0.01476 -0.01761 -0.03246 1.02586 A54 1.75457 -0.00063 -0.00709 -0.01676 -0.02395 1.73063 A55 1.86819 -0.00006 -0.00153 0.00773 0.00571 1.87390 A56 1.21652 -0.00080 0.01210 0.02386 0.03579 1.25232 A57 1.61996 0.00001 -0.00704 -0.01661 -0.02298 1.59698 A58 2.00259 -0.00090 0.00167 0.01465 0.01504 2.01763 A59 1.52091 -0.00019 -0.00456 0.00840 0.00470 1.52561 A60 2.26007 0.00004 -0.00147 0.00767 0.00565 2.26572 A61 2.11763 0.00040 -0.00673 0.00304 -0.00413 2.11350 A62 2.11330 0.00095 0.00458 0.00198 0.00735 2.12065 A63 2.03958 -0.00109 0.00233 -0.00733 -0.00535 2.03423 D1 -3.07381 -0.00016 0.01486 0.03573 0.05065 -3.02316 D2 0.17980 0.00114 0.03453 0.08743 0.12008 0.29987 D3 -0.05186 0.00017 -0.00902 -0.00238 -0.01142 -0.06328 D4 -3.08144 0.00146 0.01065 0.04932 0.05800 -3.02343 D5 1.89173 0.00028 -0.00998 -0.00620 -0.01422 1.87751 D6 -1.13785 0.00158 0.00969 0.04550 0.05521 -1.08264 D7 2.59139 0.00075 0.00220 0.01365 0.01534 2.60673 D8 3.08978 0.00033 -0.00131 0.00302 -0.00030 3.08948 D9 3.04296 -0.00174 -0.02034 -0.05638 -0.07612 2.96684 D10 0.01466 -0.00072 0.00277 -0.00043 0.00196 0.01662 D11 0.97544 -0.00194 -0.02213 -0.06863 -0.08932 0.88612 D12 1.32611 -0.00078 -0.02987 -0.06790 -0.09592 1.23019 D13 0.01069 -0.00041 -0.00095 -0.00532 -0.00651 0.00418 D14 -3.01762 0.00062 0.02216 0.05063 0.07157 -2.94605 D15 -2.05683 -0.00060 -0.00274 -0.01757 -0.01972 -2.07655 D16 -1.70616 0.00056 -0.01047 -0.01684 -0.02631 -1.73248 D17 1.69841 0.00042 0.00728 0.02368 0.02940 1.72781 D18 -1.32989 0.00144 0.03039 0.07963 0.10748 -1.22241 D19 -0.36910 0.00022 0.00549 0.01143 0.01620 -0.35291 D20 -0.01844 0.00138 -0.00224 0.01216 0.00960 -0.00884 D21 -2.43428 -0.00027 0.00704 0.00783 0.01447 -2.41981 D22 2.07697 0.00064 0.00925 0.01435 0.02315 2.10012 D23 -2.00210 0.00139 0.01101 0.01242 0.02362 -1.97848 D24 1.10038 0.00121 -0.01140 -0.00130 -0.01295 1.08744 D25 3.09653 -0.00265 -0.00915 -0.04257 -0.04959 3.04694 D26 -0.20453 -0.00026 -0.03901 -0.09400 -0.13101 -0.33554 D27 1.21226 -0.00150 -0.01595 -0.05101 -0.06639 1.14587 D28 0.07238 -0.00176 0.01472 0.01412 0.02859 0.10097 D29 3.05450 0.00064 -0.01514 -0.03731 -0.05282 3.00168 D30 -1.81190 -0.00061 0.00792 0.00568 0.01179 -1.80010 D31 2.23116 -0.00099 0.00268 -0.00313 0.00229 2.23345 D32 -1.06991 0.00140 -0.02718 -0.05456 -0.07912 -1.14903 D33 0.34688 0.00016 -0.00412 -0.01157 -0.01451 0.33237 D34 -2.68960 -0.00018 -0.00128 -0.02064 -0.02319 -2.71278 D35 -1.72287 0.00059 0.00301 0.00332 0.00564 -1.71723 D36 -2.16179 -0.00081 0.00132 -0.01423 -0.01301 -2.17481 D37 1.49307 -0.00117 -0.00708 -0.03294 -0.04094 1.45213 D38 2.45979 -0.00040 -0.00280 -0.00899 -0.01211 2.44768 D39 2.02087 -0.00180 -0.00448 -0.02653 -0.03076 1.99010 D40 -2.34817 0.00076 -0.00941 -0.00108 -0.00945 -2.35762 D41 -2.85221 -0.00046 -0.01011 -0.01610 -0.02582 -2.87803 D42 -0.90807 -0.00058 -0.00557 -0.00740 -0.01282 -0.92089 D43 -3.05530 0.00109 -0.00370 -0.00892 -0.01263 -3.06793 D44 1.85634 0.00231 0.00697 0.04390 0.05142 1.90775 D45 1.35230 0.00109 0.00627 0.02888 0.03505 1.38734 D46 -2.98675 0.00096 0.01081 0.03757 0.04804 -2.93870 D47 1.14920 0.00263 0.01268 0.03606 0.04823 1.19744 D48 3.11230 0.00092 0.00105 0.01921 0.02193 3.13423 D49 2.60826 -0.00030 0.00035 0.00418 0.00556 2.61382 D50 -1.73078 -0.00042 0.00489 0.01288 0.01856 -1.71222 D51 2.40517 0.00124 0.00676 0.01137 0.01875 2.42392 D52 1.95263 -0.00095 0.01350 0.01045 0.02395 1.97658 D53 -0.00849 -0.00047 0.00345 0.00070 0.00410 -0.00439 D54 -0.42275 -0.00100 0.00736 -0.00473 0.00205 -0.42070 D55 0.42749 -0.00043 -0.00388 -0.01617 -0.02106 0.40642 D56 1.62839 -0.00136 -0.00429 -0.00634 -0.01121 1.61719 D57 -1.68890 0.00028 -0.00280 -0.02298 -0.02589 -1.71479 D58 -0.03450 -0.00022 0.00645 0.00366 0.00971 -0.02479 D59 -0.44877 -0.00075 0.01036 -0.00177 0.00766 -0.44111 D60 0.40147 -0.00018 -0.00088 -0.01320 -0.01545 0.38602 D61 1.60237 -0.00111 -0.00129 -0.00338 -0.00559 1.59678 D62 -1.71492 0.00053 0.00021 -0.02002 -0.02027 -1.73519 D63 0.41972 0.00023 -0.00136 0.00757 0.00655 0.42627 D64 0.00546 -0.00030 0.00255 0.00214 0.00450 0.00995 D65 0.85569 0.00027 -0.00869 -0.00929 -0.01861 0.83708 D66 2.05660 -0.00066 -0.00911 0.00053 -0.00875 2.04784 D67 -1.26070 0.00098 -0.00761 -0.01611 -0.02343 -1.28413 D68 -1.59574 0.00076 -0.00796 -0.02646 -0.03346 -1.62919 D69 -2.01000 0.00023 -0.00405 -0.03188 -0.03551 -2.04551 D70 -1.15976 0.00080 -0.01530 -0.04332 -0.05862 -1.21838 D71 0.04114 -0.00013 -0.01571 -0.03350 -0.04876 -0.00762 D72 3.00704 0.00151 -0.01421 -0.05014 -0.06344 2.94359 D73 1.61888 0.00004 0.01686 0.06214 0.07909 1.69796 D74 1.20461 -0.00050 0.02078 0.05671 0.07704 1.28165 D75 2.05485 0.00007 0.00953 0.04528 0.05393 2.10878 D76 -3.02743 -0.00086 0.00912 0.05510 0.06379 -2.96365 D77 -0.06154 0.00079 0.01062 0.03846 0.04911 -0.01243 Item Value Threshold Converged? Maximum Force 0.014735 0.000450 NO RMS Force 0.003371 0.000300 NO Maximum Displacement 0.174386 0.001800 NO RMS Displacement 0.038476 0.001200 NO Predicted change in Energy=-1.312862D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314322 1.313822 0.153264 2 1 0 -0.672673 0.618834 0.881260 3 1 0 -0.898060 2.208378 0.047675 4 6 0 0.877526 1.196379 -0.445520 5 1 0 1.219286 1.990122 -1.085046 6 6 0 1.620719 -0.016804 -0.450082 7 1 0 2.482562 -0.066343 -1.090105 8 6 0 1.162308 -1.133082 0.133727 9 1 0 1.691866 -2.065290 0.050250 10 1 0 0.391178 -1.119802 0.872590 11 6 0 -0.505618 -1.406493 -1.313826 12 1 0 0.292277 -1.571478 -1.998936 13 1 0 -0.799051 -2.244096 -0.714268 14 6 0 -1.231742 -0.286940 -1.350884 15 1 0 -1.028141 0.477560 -2.064402 16 1 0 -2.141958 -0.189766 -0.789903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068365 0.000000 3 H 1.073373 1.808954 0.000000 4 C 1.338968 2.120618 2.102401 0.000000 5 H 2.083925 3.053899 2.411193 1.075091 0.000000 6 C 2.424660 2.726931 3.397565 1.422734 2.142914 7 H 3.357586 3.783022 4.230545 2.141518 2.413492 8 C 2.857999 2.644838 3.926561 2.417234 3.353067 9 H 3.931132 3.672348 4.997196 3.398150 4.237758 10 H 2.633949 2.038310 3.663250 2.708993 3.766925 11 C 3.096621 2.991364 3.882652 3.072781 3.816363 12 H 3.650327 3.744880 4.460138 3.227484 3.792035 13 H 3.694098 3.279947 4.518284 3.836666 4.705291 14 C 2.380454 2.472945 2.879917 2.732934 3.356071 15 H 2.475261 2.970395 2.733775 2.601739 2.880609 16 H 2.547665 2.367577 2.828412 3.340251 4.017086 6 7 8 9 10 6 C 0.000000 7 H 1.074643 0.000000 8 C 1.340541 2.092551 0.000000 9 H 2.109902 2.433393 1.075366 0.000000 10 H 2.116089 3.055460 1.068052 1.806095 0.000000 11 C 2.683020 3.282571 2.225341 2.669017 2.380515 12 H 2.565291 2.808692 2.344653 2.530190 2.908515 13 H 3.299380 3.956368 2.408397 2.611728 2.280088 14 C 3.003489 3.729976 2.941344 3.697727 2.875999 15 H 3.141160 3.683765 3.496285 4.282088 3.632074 16 H 3.781948 4.635897 3.558245 4.349902 3.169484 11 12 13 14 15 11 C 0.000000 12 H 1.064534 0.000000 13 H 1.071052 1.814878 0.000000 14 C 1.334926 2.095863 2.103084 0.000000 15 H 2.094290 2.438513 3.046762 1.065374 0.000000 16 H 2.105356 3.048998 2.455482 1.073609 1.819413 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.120302 1.095502 0.541648 2 1 0 0.628971 0.897118 1.469355 3 1 0 1.534001 2.081122 0.443992 4 6 0 1.391552 0.143944 -0.360459 5 1 0 1.984932 0.396153 -1.220757 6 6 0 0.757851 -1.129826 -0.350271 7 1 0 0.913305 -1.766302 -1.202087 8 6 0 -0.171933 -1.453609 0.559517 9 1 0 -0.705465 -2.385748 0.505915 10 1 0 -0.280501 -0.926998 1.482355 11 6 0 -1.674081 -0.004891 -0.213081 12 1 0 -1.658043 -0.644803 -1.063661 13 1 0 -2.293505 -0.314603 0.603954 14 6 0 -1.122318 1.210157 -0.248332 15 1 0 -0.643325 1.571606 -1.128639 16 1 0 -1.288606 1.924788 0.535433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3345419 3.7275298 2.4372200 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2415089052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.599895088 A.U. after 15 cycles Convg = 0.5698D-08 -V/T = 2.0005 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 0.006410722 0.010277613 0.005036951 2 1 0.001074243 0.000218368 0.001064596 3 1 -0.000620516 -0.000034002 -0.000904300 4 6 0.004510974 0.006231643 0.006138619 5 1 0.000423890 0.000345149 0.001111360 6 6 0.010672133 0.002976503 0.008984387 7 1 0.000539053 -0.000824041 0.001172558 8 6 0.021245114 0.002824749 0.013148632 9 1 -0.000369041 0.001151337 -0.001317874 10 1 0.001344790 0.000921450 0.001770281 11 6 -0.016747161 -0.006795491 -0.011401045 12 1 -0.003996680 -0.004398027 -0.006718063 13 1 -0.002479291 -0.002984768 -0.002066959 14 6 -0.017258657 -0.009634873 -0.010561394 15 1 -0.004149390 -0.000445290 -0.004014834 16 1 -0.000600182 0.000169680 -0.001442915 ------------------------------------------------------------------- Cartesian Forces: Max 0.021245114 RMS 0.006794162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006736331 RMS 0.001628171 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.32D-02 DEPred=-1.31D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 7.39D-01 DXNew= 8.4853D-01 2.2184D+00 Trust test= 1.01D+00 RLast= 7.39D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00460 0.00681 0.00728 0.01020 Eigenvalues --- 0.01188 0.01344 0.01410 0.01497 0.01740 Eigenvalues --- 0.01772 0.01874 0.02136 0.02169 0.02383 Eigenvalues --- 0.02546 0.02794 0.03547 0.04522 0.05387 Eigenvalues --- 0.06000 0.06304 0.07718 0.09107 0.09793 Eigenvalues --- 0.11584 0.23619 0.24613 0.24740 0.25912 Eigenvalues --- 0.27010 0.28918 0.29753 0.32541 0.33348 Eigenvalues --- 0.34027 0.36038 0.42744 0.46385 0.48774 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.28815540D-03 EMin= 2.78219724D-03 Quartic linear search produced a step of 0.84064. Iteration 1 RMS(Cart)= 0.04248913 RMS(Int)= 0.01614975 Iteration 2 RMS(Cart)= 0.01110790 RMS(Int)= 0.00172692 Iteration 3 RMS(Cart)= 0.00007327 RMS(Int)= 0.00172449 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00172449 Iteration 1 RMS(Cart)= 0.00003256 RMS(Int)= 0.00007802 Iteration 2 RMS(Cart)= 0.00002274 RMS(Int)= 0.00008568 Iteration 3 RMS(Cart)= 0.00001589 RMS(Int)= 0.00009871 Iteration 4 RMS(Cart)= 0.00001112 RMS(Int)= 0.00011049 Iteration 5 RMS(Cart)= 0.00000778 RMS(Int)= 0.00011975 Iteration 6 RMS(Cart)= 0.00000545 RMS(Int)= 0.00012669 Iteration 7 RMS(Cart)= 0.00000383 RMS(Int)= 0.00013178 Iteration 8 RMS(Cart)= 0.00000269 RMS(Int)= 0.00013547 Iteration 9 RMS(Cart)= 0.00000190 RMS(Int)= 0.00013814 Iteration 10 RMS(Cart)= 0.00000134 RMS(Int)= 0.00014006 Iteration 11 RMS(Cart)= 0.00000095 RMS(Int)= 0.00014145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01892 0.00076 0.01711 -0.01382 0.00389 2.02281 R2 2.02838 0.00040 0.01673 -0.01548 0.00124 2.02963 R3 2.53028 -0.00086 0.01896 -0.00924 0.01393 2.54421 R4 4.49841 0.00460 0.00000 0.00000 0.00000 4.49840 R5 4.67756 0.00303 0.00288 0.04110 0.04498 4.72255 R6 4.81439 0.00323 0.06583 0.01426 0.08247 4.89686 R7 4.67319 0.00228 0.00780 -0.06667 -0.05816 4.61503 R8 2.03163 -0.00027 0.02400 -0.02455 -0.00054 2.03108 R9 2.68858 0.00438 0.00270 -0.00166 0.00189 2.69047 R10 5.16450 0.00523 0.19762 0.07668 0.27293 5.43743 R11 4.91657 0.00515 0.21510 0.15850 0.37385 5.29043 R12 2.03078 -0.00023 0.02358 -0.02348 0.00010 2.03088 R13 2.53325 -0.00170 0.02513 -0.01601 0.01214 2.54540 R14 5.07017 0.00529 0.18024 0.04428 0.22179 5.29196 R15 4.84770 0.00543 0.22986 0.13109 0.36265 5.21034 R16 5.67577 0.00674 0.20254 0.06534 0.26803 5.94380 R17 2.03215 -0.00252 0.01283 -0.01722 -0.00295 2.02920 R18 2.01833 0.00018 0.01964 -0.01808 0.00102 2.01935 R19 4.20528 0.00668 -0.00004 0.00000 0.00000 4.20529 R20 4.43075 0.00512 0.05192 0.05742 0.11029 4.54104 R21 4.55121 0.00556 0.09635 0.01406 0.11157 4.66278 R22 5.04371 0.00284 -0.04698 0.00333 -0.04616 4.99755 R23 4.49852 0.00414 0.01533 -0.03187 -0.01447 4.48406 R24 2.01168 0.00017 0.02744 -0.01939 0.00675 2.01842 R25 2.02399 -0.00016 0.02110 -0.01780 0.00303 2.02702 R26 2.52264 0.00387 0.02236 0.00265 0.02293 2.54557 R27 2.01326 0.00080 0.00146 0.00302 0.00236 2.01562 R28 2.02883 -0.00137 0.03367 -0.03682 -0.00424 2.02458 A1 2.01171 0.00074 -0.00111 0.00265 -0.00119 2.01051 A2 2.14866 -0.00116 -0.00890 0.00067 -0.00928 2.13938 A3 1.86920 -0.00125 0.00179 -0.03764 -0.03650 1.83270 A4 1.18933 -0.00051 0.00505 -0.03800 -0.03270 1.15663 A5 2.10969 0.00050 0.00374 -0.00642 -0.00255 2.10715 A6 1.86365 -0.00045 -0.05210 0.01147 -0.04207 1.82158 A7 1.60740 -0.00047 -0.04730 -0.00117 -0.05001 1.55740 A8 1.63615 -0.00008 -0.05493 0.02592 -0.02912 1.60703 A9 2.00560 0.00009 0.08647 0.02653 0.11381 2.11941 A10 0.74077 -0.00077 -0.00030 -0.01179 -0.01330 0.72746 A11 2.07627 -0.00068 -0.00693 0.00933 0.00569 2.08196 A12 2.14266 0.00076 -0.00986 0.00579 -0.00930 2.13336 A13 2.05059 -0.00010 0.00960 -0.01306 -0.00410 2.04649 A14 2.03644 0.00008 0.00711 0.04921 0.05542 2.09186 A15 1.63753 0.00034 0.02345 0.05620 0.07741 1.71494 A16 1.71634 0.00009 0.00238 -0.00180 0.00010 1.71644 A17 2.04896 0.00029 0.01370 -0.01163 0.00205 2.05100 A18 2.12944 0.00093 -0.01386 0.01487 -0.00522 2.12422 A19 1.59951 -0.00019 -0.00646 0.00200 -0.00507 1.59445 A20 1.82162 -0.00048 -0.01849 -0.00964 -0.02763 1.79399 A21 2.08890 -0.00119 -0.00851 -0.00074 -0.00631 2.08259 A22 2.00421 -0.00029 0.00911 0.03664 0.04454 2.04876 A23 1.59858 0.00011 0.01882 0.04568 0.06370 1.66229 A24 2.18816 -0.00004 0.01035 0.03315 0.04267 2.23083 A25 1.29840 0.00107 -0.06266 -0.01276 -0.07549 1.22290 A26 0.75627 -0.00019 -0.02575 -0.01541 -0.03934 0.71693 A27 2.11724 0.00080 0.00723 -0.01802 -0.01046 2.10678 A28 2.13864 -0.00076 -0.01366 0.00654 -0.00999 2.12865 A29 2.10514 -0.00044 0.07488 0.01948 0.09422 2.19937 A30 2.00427 0.00036 -0.00447 0.00703 -0.00069 2.00358 A31 1.52081 -0.00078 -0.02827 -0.00118 -0.02968 1.49114 A32 1.54460 -0.00088 -0.03746 0.01891 -0.01891 1.52570 A33 1.94298 -0.00158 0.00752 -0.02495 -0.01775 1.92523 A34 1.22530 -0.00034 0.01284 -0.01653 -0.00320 1.22209 A35 0.78313 -0.00119 -0.00332 -0.01599 -0.02104 0.76209 A36 0.81043 -0.00129 -0.00130 -0.01458 -0.01722 0.79321 A37 0.85447 -0.00144 -0.01709 -0.00856 -0.02687 0.82760 A38 2.02859 -0.00119 0.03045 0.00103 0.03048 2.05908 A39 1.89939 -0.00018 0.00989 0.01227 0.02073 1.92012 A40 0.72296 -0.00087 0.00973 -0.00387 0.00529 0.72826 A41 1.23826 -0.00020 0.02061 0.02078 0.04210 1.28036 A42 1.31444 -0.00007 0.03223 0.02059 0.05368 1.36811 A43 2.30371 -0.00085 0.02004 0.00711 0.02599 2.32970 A44 1.90435 -0.00093 0.02664 0.02983 0.05652 1.96087 A45 1.24850 0.00032 0.04903 0.00423 0.05334 1.30183 A46 1.70057 0.00009 0.00462 0.02047 0.02551 1.72608 A47 2.03131 -0.00081 0.00271 -0.00823 -0.01237 2.01894 A48 2.11743 0.00008 -0.00739 -0.00027 -0.01251 2.10492 A49 2.12044 0.00084 -0.00529 -0.00209 -0.01103 2.10941 A50 0.90713 -0.00027 -0.02734 -0.00996 -0.03881 0.86832 A51 1.91430 -0.00003 -0.02071 -0.00558 -0.02927 1.88503 A52 0.83348 -0.00106 -0.01734 -0.00855 -0.02770 0.80579 A53 1.02586 -0.00074 -0.02729 -0.00418 -0.03245 0.99341 A54 1.73063 0.00008 -0.02013 0.00717 -0.01414 1.71649 A55 1.87390 -0.00083 0.00480 0.01908 0.02412 1.89802 A56 1.25232 0.00003 0.03009 0.00022 0.03098 1.28330 A57 1.59698 -0.00004 -0.01932 -0.01211 -0.03083 1.56615 A58 2.01763 -0.00102 0.01264 0.00302 0.01356 2.03119 A59 1.52561 0.00038 0.00395 0.03868 0.04382 1.56942 A60 2.26572 -0.00074 0.00475 -0.00790 -0.00369 2.26203 A61 2.11350 0.00005 -0.00347 0.00378 -0.00075 2.11275 A62 2.12065 0.00069 0.00618 -0.00538 0.00241 2.12306 A63 2.03423 -0.00059 -0.00450 -0.00397 -0.00981 2.02442 D1 -3.02316 -0.00030 0.04258 0.03049 0.07260 -2.95056 D2 0.29987 -0.00018 0.10094 0.01824 0.11794 0.41782 D3 -0.06328 0.00036 -0.00960 0.00950 -0.00117 -0.06445 D4 -3.02343 0.00048 0.04876 -0.00275 0.04417 -2.97926 D5 1.87751 0.00069 -0.01195 0.06226 0.05430 1.93181 D6 -1.08264 0.00080 0.04641 0.05000 0.09964 -0.98300 D7 2.60673 0.00067 0.01290 -0.00380 0.00888 2.61561 D8 3.08948 -0.00062 -0.00025 -0.02778 -0.03110 3.05838 D9 2.96684 -0.00056 -0.06399 0.00434 -0.05918 2.90766 D10 0.01662 -0.00059 0.00165 -0.01032 -0.00868 0.00794 D11 0.88612 -0.00020 -0.07509 -0.03605 -0.10915 0.77697 D12 1.23019 -0.00051 -0.08063 -0.03998 -0.11909 1.11110 D13 0.00418 -0.00038 -0.00547 -0.00990 -0.01568 -0.01151 D14 -2.94605 -0.00041 0.06016 -0.02457 0.03482 -2.91123 D15 -2.07655 -0.00002 -0.01658 -0.05029 -0.06565 -2.14220 D16 -1.73248 -0.00034 -0.02212 -0.05423 -0.07560 -1.80807 D17 1.72781 0.00004 0.02472 0.05076 0.07268 1.80049 D18 -1.22241 0.00001 0.09035 0.03610 0.12318 -1.09923 D19 -0.35291 0.00040 0.01361 0.01037 0.02271 -0.33019 D20 -0.00884 0.00008 0.00807 0.00644 0.01277 0.00393 D21 -2.41981 0.00002 0.01216 0.01139 0.02380 -2.39601 D22 2.10012 -0.00028 0.01946 -0.01079 0.00907 2.10919 D23 -1.97848 0.00011 0.01986 -0.02338 -0.00195 -1.98043 D24 1.08744 0.00109 -0.01088 0.01652 0.00496 1.09240 D25 3.04694 -0.00145 -0.04169 -0.00514 -0.04588 3.00106 D26 -0.33554 0.00063 -0.11013 -0.02720 -0.13638 -0.47192 D27 1.14587 -0.00048 -0.05581 -0.03377 -0.09133 1.05453 D28 0.10097 -0.00164 0.02404 -0.01903 0.00462 0.10559 D29 3.00168 0.00044 -0.04440 -0.04109 -0.08588 2.91580 D30 -1.80010 -0.00067 0.00991 -0.04766 -0.04083 -1.84093 D31 2.23345 -0.00119 0.00193 0.01276 0.01858 2.25202 D32 -1.14903 0.00089 -0.06651 -0.00930 -0.07193 -1.22096 D33 0.33237 -0.00022 -0.01220 -0.01587 -0.02687 0.30550 D34 -2.71278 -0.00059 -0.01949 -0.03026 -0.05151 -2.76429 D35 -1.71723 -0.00049 0.00474 -0.02483 -0.02041 -1.73764 D36 -2.17481 -0.00089 -0.01094 -0.01048 -0.02116 -2.19597 D37 1.45213 -0.00073 -0.03441 -0.02961 -0.06578 1.38635 D38 2.44768 -0.00062 -0.01018 -0.02418 -0.03468 2.41300 D39 1.99010 -0.00102 -0.02586 -0.00983 -0.03544 1.95467 D40 -2.35762 0.00085 -0.00795 0.03540 0.02904 -2.32858 D41 -2.87803 0.00067 -0.02171 0.03290 0.01125 -2.86678 D42 -0.92089 -0.00037 -0.01078 0.03113 0.01957 -0.90132 D43 -3.06793 0.00044 -0.01062 0.00319 -0.00783 -3.07576 D44 1.90775 0.00161 0.04322 0.04363 0.08843 1.99619 D45 1.38734 0.00143 0.02946 0.04113 0.07065 1.45799 D46 -2.93870 0.00039 0.04039 0.03936 0.07897 -2.85974 D47 1.19744 0.00120 0.04055 0.01142 0.05157 1.24901 D48 3.13423 0.00089 0.01844 0.02482 0.04541 -3.10354 D49 2.61382 0.00071 0.00468 0.02233 0.02762 2.64144 D50 -1.71222 -0.00033 0.01560 0.02055 0.03594 -1.67628 D51 2.42392 0.00048 0.01576 -0.00739 0.00854 2.43246 D52 1.97658 -0.00062 0.02014 -0.01436 0.00621 1.98279 D53 -0.00439 0.00008 0.00344 0.00981 0.01355 0.00916 D54 -0.42070 0.00017 0.00172 0.00220 0.00398 -0.41672 D55 0.40642 -0.00093 -0.01771 -0.00968 -0.02865 0.37777 D56 1.61719 -0.00081 -0.00942 0.03359 0.02341 1.64059 D57 -1.71479 0.00009 -0.02176 -0.00234 -0.02395 -1.73874 D58 -0.02479 -0.00002 0.00816 -0.00402 0.00353 -0.02126 D59 -0.44111 0.00007 0.00644 -0.01164 -0.00604 -0.44714 D60 0.38602 -0.00103 -0.01299 -0.02352 -0.03867 0.34735 D61 1.59678 -0.00090 -0.00470 0.01975 0.01339 1.61017 D62 -1.73519 -0.00001 -0.01704 -0.01617 -0.03397 -1.76916 D63 0.42627 -0.00032 0.00551 0.01369 0.02005 0.44632 D64 0.00995 -0.00023 0.00378 0.00608 0.01049 0.02044 D65 0.83708 -0.00132 -0.01565 -0.00580 -0.02215 0.81493 D66 2.04784 -0.00120 -0.00736 0.03747 0.02991 2.07775 D67 -1.28413 -0.00031 -0.01970 0.00154 -0.01745 -1.30158 D68 -1.62919 0.00075 -0.02813 -0.03927 -0.06543 -1.69463 D69 -2.04551 0.00084 -0.02985 -0.04688 -0.07500 -2.12051 D70 -1.21838 -0.00025 -0.04928 -0.05876 -0.10764 -1.32602 D71 -0.00762 -0.00013 -0.04099 -0.01549 -0.05558 -0.06320 D72 2.94359 0.00076 -0.05333 -0.05142 -0.10294 2.84066 D73 1.69796 0.00007 0.06649 0.03106 0.09755 1.79552 D74 1.28165 0.00016 0.06476 0.02345 0.08799 1.36964 D75 2.10878 -0.00093 0.04533 0.01157 0.05535 2.16413 D76 -2.96365 -0.00081 0.05362 0.05484 0.10741 -2.85624 D77 -0.01243 0.00008 0.04128 0.01891 0.06005 0.04762 Item Value Threshold Converged? Maximum Force 0.005578 0.000450 NO RMS Force 0.001068 0.000300 NO Maximum Displacement 0.208104 0.001800 NO RMS Displacement 0.051464 0.001200 NO Predicted change in Energy=-5.547466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303776 1.312312 0.101345 2 1 0 -0.675114 0.628334 0.836251 3 1 0 -0.898630 2.194688 -0.043925 4 6 0 0.945299 1.235222 -0.395137 5 1 0 1.324474 2.044205 -0.992611 6 6 0 1.689728 0.021618 -0.393018 7 1 0 2.578435 -0.016731 -0.996095 8 6 0 1.177524 -1.122254 0.100467 9 1 0 1.698309 -2.053467 -0.020706 10 1 0 0.427091 -1.124138 0.861217 11 6 0 -0.536557 -1.423246 -1.286429 12 1 0 0.198014 -1.612232 -2.038450 13 1 0 -0.845740 -2.276071 -0.713993 14 6 0 -1.293827 -0.310122 -1.331854 15 1 0 -1.138264 0.430855 -2.083143 16 1 0 -2.200805 -0.223971 -0.768126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070423 0.000000 3 H 1.074031 1.810563 0.000000 4 C 1.346337 2.123763 2.108079 0.000000 5 H 2.093706 3.057414 2.421743 1.074803 0.000000 6 C 2.425766 2.733438 3.397602 1.423733 2.140976 7 H 3.358254 3.789352 4.229301 2.143752 2.412444 8 C 2.849800 2.652962 3.915785 2.420175 3.353039 9 H 3.918126 3.682332 4.979102 3.394511 4.227915 10 H 2.654780 2.070419 3.686655 2.722782 3.778937 11 C 3.076261 2.955326 3.842442 3.171396 3.946261 12 H 3.658343 3.747852 4.435471 3.371485 3.966387 13 H 3.719542 3.296656 4.521005 3.954576 4.842752 14 C 2.380452 2.442168 2.844120 2.877362 3.537434 15 H 2.499065 2.962494 2.706833 2.799573 3.139624 16 H 2.591305 2.372379 2.840782 3.488028 4.197929 6 7 8 9 10 6 C 0.000000 7 H 1.074697 0.000000 8 C 1.346967 2.094559 0.000000 9 H 2.108238 2.423695 1.073806 0.000000 10 H 2.116627 3.050285 1.068595 1.804837 0.000000 11 C 2.800385 3.430124 2.225342 2.644591 2.372860 12 H 2.757195 3.049350 2.403016 2.552816 2.949370 13 H 3.436713 4.112077 2.467436 2.646203 2.329879 14 C 3.145324 3.897848 2.969626 3.702869 2.904090 15 H 3.319870 3.898187 3.541635 4.297867 3.679348 16 H 3.916282 4.789160 3.602010 4.371360 3.220388 11 12 13 14 15 11 C 0.000000 12 H 1.068103 0.000000 13 H 1.072655 1.812261 0.000000 14 C 1.347059 2.102465 2.108907 0.000000 15 H 2.105825 2.441689 3.047556 1.066622 0.000000 16 H 2.115803 3.048824 2.459725 1.071364 1.813025 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 0.777257 1.336867 0.505043 2 1 0 0.330041 1.038990 1.430825 3 1 0 0.906072 2.395709 0.379331 4 6 0 1.397441 0.466368 -0.313632 5 1 0 1.978921 0.841074 -1.136236 6 6 0 1.103062 -0.926568 -0.304313 7 1 0 1.469708 -1.516985 -1.124040 8 6 0 0.176841 -1.448910 0.522484 9 1 0 -0.124962 -2.475217 0.429382 10 1 0 -0.069231 -0.992399 1.456797 11 6 0 -1.648285 -0.412213 -0.216654 12 1 0 -1.535101 -0.998149 -1.102494 13 1 0 -2.219986 -0.864791 0.570060 14 6 0 -1.443265 0.918871 -0.244031 15 1 0 -1.109463 1.405971 -1.132283 16 1 0 -1.804306 1.559306 0.535272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3944074 3.5499900 2.3267617 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0348743619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.605803613 A.U. after 15 cycles Convg = 0.3585D-08 -V/T = 2.0011 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 0.006728347 0.009903825 0.006835086 2 1 0.000756685 0.000237743 -0.001323298 3 1 0.000187057 0.000091691 0.000182230 4 6 -0.001396363 -0.000805391 0.001377865 5 1 -0.000313669 0.000562364 0.000869899 6 6 0.000611659 0.000759713 0.001687021 7 1 0.000310607 -0.000058695 0.000847495 8 6 0.018679851 0.001990046 0.013639403 9 1 0.000512784 -0.000003751 -0.000204035 10 1 -0.000694583 0.000423778 -0.000075982 11 6 -0.018261065 -0.002344745 -0.014875234 12 1 -0.000924495 -0.001237703 -0.001787621 13 1 0.000387814 -0.000307691 0.001261491 14 6 -0.004408773 -0.009458426 -0.007225086 15 1 -0.001541194 0.000203376 -0.002671539 16 1 -0.000634663 0.000043866 0.001462305 ------------------------------------------------------------------- Cartesian Forces: Max 0.018679851 RMS 0.005559473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005668876 RMS 0.001108090 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -5.91D-03 DEPred=-5.55D-03 R= 1.07D+00 SS= 1.41D+00 RLast= 9.20D-01 DXNew= 1.4270D+00 2.7590D+00 Trust test= 1.07D+00 RLast= 9.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00459 0.00651 0.00701 0.00991 Eigenvalues --- 0.01210 0.01333 0.01404 0.01467 0.01732 Eigenvalues --- 0.01761 0.01880 0.02128 0.02153 0.02357 Eigenvalues --- 0.02523 0.02739 0.03439 0.04495 0.05343 Eigenvalues --- 0.05925 0.06229 0.07472 0.08773 0.09389 Eigenvalues --- 0.11215 0.23522 0.24485 0.24670 0.25820 Eigenvalues --- 0.26979 0.28771 0.29535 0.32513 0.33207 Eigenvalues --- 0.34017 0.35971 0.41904 0.45115 0.48247 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.19137196D-04 EMin= 2.76493463D-03 Quartic linear search produced a step of 0.19097. Iteration 1 RMS(Cart)= 0.02044071 RMS(Int)= 0.00050882 Iteration 2 RMS(Cart)= 0.00033950 RMS(Int)= 0.00035034 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00035034 Iteration 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.00001354 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00001482 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00001706 Iteration 4 RMS(Cart)= 0.00000237 RMS(Int)= 0.00001916 Iteration 5 RMS(Cart)= 0.00000171 RMS(Int)= 0.00002086 Iteration 6 RMS(Cart)= 0.00000124 RMS(Int)= 0.00002217 Iteration 7 RMS(Cart)= 0.00000090 RMS(Int)= 0.00002316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02281 -0.00057 0.00074 -0.00340 -0.00247 2.02034 R2 2.02963 -0.00005 0.00024 -0.00048 -0.00024 2.02938 R3 2.54421 -0.00207 0.00266 -0.00527 -0.00182 2.54238 R4 4.49840 0.00403 0.00000 0.00000 0.00001 4.49841 R5 4.72255 0.00297 0.00859 0.05472 0.06386 4.78641 R6 4.89686 0.00258 0.01575 -0.04852 -0.03245 4.86441 R7 4.61503 0.00149 -0.01111 -0.02918 -0.04013 4.57490 R8 2.03108 -0.00017 -0.00010 0.00057 0.00047 2.03155 R9 2.69047 0.00136 0.00036 0.00157 0.00192 2.69239 R10 5.43743 0.00149 0.05212 -0.00262 0.04899 5.48642 R11 5.29043 0.00144 0.07140 0.07681 0.14794 5.43837 R12 2.03088 -0.00022 0.00002 0.00003 0.00005 2.03094 R13 2.54540 -0.00127 0.00232 -0.00096 0.00166 2.54706 R14 5.29196 0.00252 0.04236 0.00834 0.04999 5.34195 R15 5.21034 0.00186 0.06926 0.05841 0.12779 5.33814 R16 5.94380 0.00168 0.05119 0.00842 0.05939 6.00319 R17 2.02920 -0.00147 -0.00056 -0.00027 -0.00065 2.02855 R18 2.01935 0.00013 0.00020 0.00135 0.00156 2.02091 R19 4.20529 0.00567 0.00000 0.00000 0.00004 4.20533 R20 4.54104 0.00353 0.02106 0.04430 0.06550 4.60654 R21 4.66278 0.00309 0.02131 -0.07043 -0.04917 4.61361 R22 4.99755 0.00344 -0.00882 0.03228 0.02323 5.02079 R23 4.48406 0.00301 -0.00276 -0.03250 -0.03509 4.44896 R24 2.01842 -0.00042 0.00129 0.00472 0.00626 2.02469 R25 2.02702 -0.00030 0.00058 0.00086 0.00151 2.02853 R26 2.54557 -0.00117 0.00438 -0.00147 0.00285 2.54843 R27 2.01562 0.00076 0.00045 0.00378 0.00413 2.01976 R28 2.02458 0.00037 -0.00081 0.00547 0.00458 2.02916 A1 2.01051 0.00063 -0.00023 0.00559 0.00499 2.01551 A2 2.13938 -0.00087 -0.00177 -0.00705 -0.00851 2.13087 A3 1.83270 -0.00113 -0.00697 -0.01958 -0.02691 1.80579 A4 1.15663 -0.00079 -0.00624 -0.02499 -0.03112 1.12552 A5 2.10715 0.00049 -0.00049 0.00058 -0.00043 2.10672 A6 1.82158 0.00028 -0.00803 0.01684 0.00844 1.83002 A7 1.55740 0.00030 -0.00955 0.00923 -0.00021 1.55719 A8 1.60703 0.00043 -0.00556 0.02196 0.01632 1.62335 A9 2.11941 -0.00062 0.02174 0.00400 0.02530 2.14472 A10 0.72746 -0.00024 -0.00254 0.00206 -0.00073 0.72673 A11 2.08196 -0.00089 0.00109 -0.00258 -0.00041 2.08155 A12 2.13336 0.00086 -0.00178 0.00738 0.00470 2.13806 A13 2.04649 0.00014 -0.00078 -0.00005 -0.00135 2.04514 A14 2.09186 -0.00012 0.01058 0.01905 0.02934 2.12121 A15 1.71494 -0.00016 0.01478 0.01993 0.03458 1.74952 A16 1.71644 -0.00005 0.00002 0.00657 0.00636 1.72280 A17 2.05100 0.00020 0.00039 -0.00347 -0.00315 2.04785 A18 2.12422 0.00069 -0.00100 0.00304 0.00078 2.12499 A19 1.59445 -0.00038 -0.00097 -0.00466 -0.00573 1.58872 A20 1.79399 -0.00036 -0.00528 -0.00939 -0.01449 1.77949 A21 2.08259 -0.00073 -0.00120 0.00430 0.00412 2.08671 A22 2.04876 -0.00011 0.00851 0.02767 0.03589 2.08465 A23 1.66229 0.00014 0.01217 0.02889 0.04105 1.70333 A24 2.23083 -0.00021 0.00815 0.03078 0.03875 2.26959 A25 1.22290 0.00108 -0.01442 -0.00408 -0.01851 1.20439 A26 0.71693 -0.00044 -0.00751 -0.00189 -0.00911 0.70781 A27 2.10678 0.00094 -0.00200 -0.00404 -0.00650 2.10028 A28 2.12865 -0.00051 -0.00191 -0.00393 -0.00593 2.12272 A29 2.19937 -0.00124 0.01799 0.01142 0.02931 2.22868 A30 2.00358 0.00034 -0.00013 0.00589 0.00536 2.00894 A31 1.49114 -0.00030 -0.00567 0.01769 0.01225 1.50338 A32 1.52570 -0.00043 -0.00361 0.01683 0.01309 1.53879 A33 1.92523 -0.00162 -0.00339 -0.02053 -0.02410 1.90114 A34 1.22209 -0.00065 -0.00061 -0.02187 -0.02231 1.19979 A35 0.76209 -0.00087 -0.00402 0.00419 -0.00019 0.76190 A36 0.79321 -0.00075 -0.00329 -0.00417 -0.00761 0.78560 A37 0.82760 -0.00085 -0.00513 -0.00031 -0.00567 0.82193 A38 2.05908 -0.00148 0.00582 -0.04065 -0.03495 2.02412 A39 1.92012 -0.00009 0.00396 -0.00098 0.00270 1.92282 A40 0.72826 -0.00071 0.00101 -0.00025 0.00062 0.72887 A41 1.28036 -0.00048 0.00804 0.02180 0.03020 1.31056 A42 1.36811 -0.00081 0.01025 -0.03148 -0.02117 1.34694 A43 2.32970 -0.00066 0.00496 -0.00527 -0.00056 2.32914 A44 1.96087 -0.00110 0.01079 0.02552 0.03632 1.99719 A45 1.30183 -0.00058 0.01019 -0.03940 -0.02903 1.27280 A46 1.72608 0.00008 0.00487 -0.00568 -0.00091 1.72517 A47 2.01894 -0.00062 -0.00236 -0.00005 -0.00292 2.01602 A48 2.10492 0.00033 -0.00239 0.00241 -0.00105 2.10387 A49 2.10941 0.00085 -0.00211 0.00337 0.00066 2.11007 A50 0.86832 -0.00027 -0.00741 0.00012 -0.00752 0.86080 A51 1.88503 0.00033 -0.00559 0.00619 -0.00017 1.88486 A52 0.80579 -0.00099 -0.00529 -0.00169 -0.00726 0.79852 A53 0.99341 -0.00071 -0.00620 -0.00134 -0.00779 0.98562 A54 1.71649 0.00033 -0.00270 0.00936 0.00620 1.72269 A55 1.89802 -0.00082 0.00461 0.02677 0.03134 1.92937 A56 1.28330 -0.00033 0.00592 -0.03470 -0.02844 1.25485 A57 1.56615 0.00049 -0.00589 0.00005 -0.00587 1.56027 A58 2.03119 -0.00123 0.00259 -0.02981 -0.02768 2.00352 A59 1.56942 0.00006 0.00837 0.03979 0.04846 1.61789 A60 2.26203 -0.00108 -0.00070 -0.03831 -0.03907 2.22296 A61 2.11275 0.00018 -0.00014 0.00377 0.00297 2.11573 A62 2.12306 0.00006 0.00046 -0.00434 -0.00385 2.11921 A63 2.02442 -0.00006 -0.00187 -0.00090 -0.00243 2.02199 D1 -2.95056 -0.00083 0.01386 0.00841 0.02198 -2.92857 D2 0.41782 -0.00147 0.02252 -0.01640 0.00621 0.42402 D3 -0.06445 0.00046 -0.00022 0.00500 0.00451 -0.05994 D4 -2.97926 -0.00018 0.00844 -0.01981 -0.01127 -2.99053 D5 1.93181 0.00098 0.01037 0.04212 0.05335 1.98515 D6 -0.98300 0.00033 0.01903 0.01731 0.03757 -0.94543 D7 2.61561 0.00039 0.00170 0.00323 0.00516 2.62076 D8 3.05838 -0.00010 -0.00594 -0.01217 -0.01835 3.04003 D9 2.90766 0.00035 -0.01130 0.03427 0.02281 2.93047 D10 0.00794 -0.00030 -0.00166 0.01556 0.01397 0.02191 D11 0.77697 0.00066 -0.02084 0.00573 -0.01490 0.76207 D12 1.11110 0.00034 -0.02274 0.00688 -0.01602 1.09508 D13 -0.01151 -0.00015 -0.00300 0.01028 0.00725 -0.00426 D14 -2.91123 -0.00080 0.00665 -0.00843 -0.00159 -2.91282 D15 -2.14220 0.00015 -0.01254 -0.01826 -0.03047 -2.17266 D16 -1.80807 -0.00017 -0.01444 -0.01711 -0.03158 -1.83965 D17 1.80049 -0.00032 0.01388 0.03708 0.05069 1.85119 D18 -1.09923 -0.00097 0.02352 0.01837 0.04185 -1.05738 D19 -0.33019 -0.00002 0.00434 0.00854 0.01298 -0.31722 D20 0.00393 -0.00033 0.00244 0.00969 0.01187 0.01579 D21 -2.39601 0.00027 0.00455 0.00847 0.01316 -2.38285 D22 2.10919 0.00008 0.00173 -0.00495 -0.00300 2.10619 D23 -1.98043 0.00002 -0.00037 -0.02045 -0.01995 -2.00038 D24 1.09240 0.00096 0.00095 0.01388 0.01487 1.10727 D25 3.00106 -0.00096 -0.00876 0.01038 0.00130 3.00236 D26 -0.47192 0.00188 -0.02605 0.00389 -0.02235 -0.49428 D27 1.05453 -0.00011 -0.01744 -0.02208 -0.04033 1.01420 D28 0.10559 -0.00175 0.00088 -0.00761 -0.00674 0.09885 D29 2.91580 0.00110 -0.01640 -0.01410 -0.03040 2.88540 D30 -1.84093 -0.00090 -0.00780 -0.04007 -0.04838 -1.88931 D31 2.25202 -0.00148 0.00355 0.02569 0.02961 2.28164 D32 -1.22096 0.00137 -0.01374 0.01920 0.00596 -1.21500 D33 0.30550 -0.00062 -0.00513 -0.00677 -0.01202 0.29348 D34 -2.76429 -0.00007 -0.00984 -0.00654 -0.01653 -2.78083 D35 -1.73764 -0.00025 -0.00390 -0.00473 -0.00853 -1.74616 D36 -2.19597 -0.00038 -0.00404 0.00005 -0.00422 -2.20019 D37 1.38635 -0.00002 -0.01256 -0.00932 -0.02220 1.36414 D38 2.41300 -0.00020 -0.00662 -0.00751 -0.01419 2.39881 D39 1.95467 -0.00033 -0.00677 -0.00272 -0.00989 1.94478 D40 -2.32858 0.00040 0.00555 0.01756 0.02331 -2.30527 D41 -2.86678 0.00053 0.00215 0.01541 0.01754 -2.84924 D42 -0.90132 -0.00032 0.00374 0.02044 0.02376 -0.87756 D43 -3.07576 0.00032 -0.00150 0.00355 0.00225 -3.07352 D44 1.99619 0.00057 0.01689 0.01722 0.03435 2.03054 D45 1.45799 0.00070 0.01349 0.01507 0.02858 1.48657 D46 -2.85974 -0.00016 0.01508 0.02010 0.03480 -2.82494 D47 1.24901 0.00048 0.00985 0.00322 0.01329 1.26229 D48 -3.10354 0.00050 0.00867 0.01754 0.02610 -3.07744 D49 2.64144 0.00063 0.00527 0.01539 0.02033 2.66178 D50 -1.67628 -0.00022 0.00686 0.02042 0.02655 -1.64974 D51 2.43246 0.00042 0.00163 0.00353 0.00504 2.43749 D52 1.98279 -0.00100 0.00119 -0.00666 -0.00560 1.97720 D53 0.00916 0.00003 0.00259 0.01227 0.01488 0.02405 D54 -0.41672 0.00042 0.00076 0.00901 0.00994 -0.40678 D55 0.37777 -0.00054 -0.00547 0.00588 0.00024 0.37801 D56 1.64059 -0.00029 0.00447 0.05177 0.05622 1.69681 D57 -1.73874 0.00061 -0.00457 0.04414 0.03958 -1.69916 D58 -0.02126 0.00001 0.00067 0.01588 0.01658 -0.00468 D59 -0.44714 0.00039 -0.00115 0.01262 0.01164 -0.43550 D60 0.34735 -0.00057 -0.00739 0.00949 0.00193 0.34928 D61 1.61017 -0.00031 0.00256 0.05537 0.05792 1.66809 D62 -1.76916 0.00058 -0.00649 0.04775 0.04128 -1.72788 D63 0.44632 -0.00030 0.00383 0.01324 0.01709 0.46340 D64 0.02044 0.00008 0.00200 0.00998 0.01214 0.03258 D65 0.81493 -0.00087 -0.00423 0.00685 0.00244 0.81736 D66 2.07775 -0.00062 0.00571 0.05273 0.05842 2.13617 D67 -1.30158 0.00027 -0.00333 0.04511 0.04178 -1.25980 D68 -1.69463 0.00087 -0.01250 -0.01653 -0.02882 -1.72345 D69 -2.12051 0.00125 -0.01432 -0.01980 -0.03376 -2.15427 D70 -1.32602 0.00030 -0.02056 -0.02293 -0.04347 -1.36949 D71 -0.06320 0.00055 -0.01061 0.02296 0.01252 -0.05068 D72 2.84066 0.00144 -0.01966 0.01534 -0.00412 2.83654 D73 1.79552 -0.00091 0.01863 -0.03586 -0.01726 1.77826 D74 1.36964 -0.00053 0.01680 -0.03913 -0.02220 1.34744 D75 2.16413 -0.00148 0.01057 -0.04226 -0.03191 2.13222 D76 -2.85624 -0.00123 0.02051 0.00363 0.02408 -2.83216 D77 0.04762 -0.00034 0.01147 -0.00399 0.00744 0.05506 Item Value Threshold Converged? Maximum Force 0.001862 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.113081 0.001800 NO RMS Displacement 0.020434 0.001200 NO Predicted change in Energy=-5.290141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302595 1.317348 0.082394 2 1 0 -0.681085 0.631904 0.810351 3 1 0 -0.888026 2.205656 -0.064061 4 6 0 0.955768 1.238737 -0.387039 5 1 0 1.354392 2.055426 -0.961369 6 6 0 1.702742 0.025553 -0.375590 7 1 0 2.614359 0.001950 -0.944300 8 6 0 1.177749 -1.126340 0.087235 9 1 0 1.710273 -2.050898 -0.030805 10 1 0 0.416890 -1.133739 0.838701 11 6 0 -0.543827 -1.425830 -1.290709 12 1 0 0.161890 -1.626501 -2.071498 13 1 0 -0.829775 -2.273212 -0.697011 14 6 0 -1.308882 -0.315871 -1.327056 15 1 0 -1.198105 0.408118 -2.105465 16 1 0 -2.195610 -0.227300 -0.727985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069116 0.000000 3 H 1.073904 1.812213 0.000000 4 C 1.345372 2.116903 2.106852 0.000000 5 H 2.092799 3.050996 2.419953 1.075052 0.000000 6 C 2.428963 2.730705 3.400290 1.424751 2.141230 7 H 3.360505 3.786238 4.230584 2.142687 2.409268 8 C 2.857106 2.658869 3.923330 2.422355 3.354759 9 H 3.925499 3.691012 4.987035 3.393801 4.225459 10 H 2.664111 2.079387 3.697208 2.724239 3.780204 11 C 3.077114 2.944073 3.848484 3.188311 3.978800 12 H 3.677125 3.757134 4.451691 3.417197 4.026293 13 H 3.711807 3.276271 4.523745 3.951966 4.855675 14 C 2.380456 2.420933 2.851381 2.903287 3.584662 15 H 2.532857 2.969744 2.737630 2.877861 3.246201 16 H 2.574133 2.323467 2.840747 3.492377 4.227035 6 7 8 9 10 6 C 0.000000 7 H 1.074726 0.000000 8 C 1.347844 2.097845 0.000000 9 H 2.104895 2.421989 1.073463 0.000000 10 H 2.114682 3.049222 1.069422 1.808331 0.000000 11 C 2.826841 3.483202 2.225365 2.656885 2.354290 12 H 2.824821 3.152306 2.437675 2.596543 2.962617 13 H 3.435298 4.135163 2.441415 2.635356 2.282757 14 C 3.176749 3.954659 2.973283 3.715627 2.887508 15 H 3.399078 4.006015 3.578712 4.337008 3.695085 16 H 3.922405 4.820285 3.585025 4.366634 3.178253 11 12 13 14 15 11 C 0.000000 12 H 1.071419 0.000000 13 H 1.073452 1.814070 0.000000 14 C 1.348569 2.105971 2.111323 0.000000 15 H 2.110752 2.447532 3.051056 1.068809 0.000000 16 H 2.116959 3.052965 2.460126 1.073787 1.815551 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 0.734526 1.362580 0.489839 2 1 0 0.285955 1.054754 1.410185 3 1 0 0.842628 2.423184 0.360598 4 6 0 1.396220 0.502607 -0.305544 5 1 0 1.994563 0.886653 -1.111913 6 6 0 1.147702 -0.900221 -0.290465 7 1 0 1.570085 -1.484799 -1.087269 8 6 0 0.210898 -1.446059 0.510249 9 1 0 -0.047284 -2.483522 0.413632 10 1 0 -0.064222 -0.994719 1.439907 11 6 0 -1.643242 -0.456510 -0.221330 12 1 0 -1.548433 -1.025956 -1.123926 13 1 0 -2.176363 -0.938909 0.575773 14 6 0 -1.481288 0.882225 -0.235416 15 1 0 -1.211020 1.398195 -1.131565 16 1 0 -1.834806 1.497386 0.570574 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4039115 3.5160506 2.3001174 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5582862364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.606405092 A.U. after 13 cycles Convg = 0.1839D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006740003 0.009328415 0.007408878 2 1 -0.000129435 0.000087286 -0.000534342 3 1 -0.000242788 -0.000230427 0.000049189 4 6 0.000645281 -0.000596952 0.000635053 5 1 -0.000534515 0.000152468 0.000375691 6 6 -0.001177415 0.001654957 0.000203423 7 1 -0.000270513 -0.000705445 0.000157863 8 6 0.018778673 0.003389362 0.014849486 9 1 -0.000106950 -0.000741129 -0.000005472 10 1 -0.000110758 -0.000022011 -0.000647205 11 6 -0.017445973 -0.002520912 -0.015888812 12 1 -0.001181214 -0.000145039 0.000516731 13 1 0.000148484 0.000378175 0.000452349 14 6 -0.005498181 -0.009789001 -0.006830622 15 1 -0.000343236 -0.000004710 -0.000757969 16 1 0.000728537 -0.000235037 0.000015760 ------------------------------------------------------------------- Cartesian Forces: Max 0.018778673 RMS 0.005625448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005827374 RMS 0.001091408 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -6.01D-04 DEPred=-5.29D-04 R= 1.14D+00 SS= 1.41D+00 RLast= 3.70D-01 DXNew= 2.4000D+00 1.1095D+00 Trust test= 1.14D+00 RLast= 3.70D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00277 0.00438 0.00547 0.00723 0.00973 Eigenvalues --- 0.01203 0.01327 0.01402 0.01468 0.01730 Eigenvalues --- 0.01767 0.01870 0.02116 0.02155 0.02364 Eigenvalues --- 0.02528 0.02722 0.03413 0.04497 0.05380 Eigenvalues --- 0.05899 0.06189 0.07447 0.08702 0.09228 Eigenvalues --- 0.11168 0.23509 0.24458 0.24668 0.25812 Eigenvalues --- 0.26939 0.28942 0.29762 0.32489 0.33086 Eigenvalues --- 0.34043 0.36044 0.41628 0.44563 0.48305 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.80109105D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24216 -0.24216 Iteration 1 RMS(Cart)= 0.00788213 RMS(Int)= 0.00010500 Iteration 2 RMS(Cart)= 0.00005745 RMS(Int)= 0.00008456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008456 Iteration 1 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000810 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000883 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00001016 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00001146 Iteration 5 RMS(Cart)= 0.00000095 RMS(Int)= 0.00001254 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02034 -0.00007 -0.00060 0.00017 -0.00036 2.01998 R2 2.02938 -0.00006 -0.00006 0.00001 -0.00004 2.02934 R3 2.54238 -0.00101 -0.00044 0.00029 -0.00006 2.54232 R4 4.49841 0.00412 0.00000 0.00000 0.00000 4.49841 R5 4.78641 0.00251 0.01546 0.01272 0.02830 4.81470 R6 4.86441 0.00223 -0.00786 -0.00819 -0.01601 4.84840 R7 4.57490 0.00188 -0.00972 -0.01952 -0.02920 4.54570 R8 2.03155 -0.00028 0.00011 -0.00081 -0.00069 2.03086 R9 2.69239 0.00028 0.00047 -0.00319 -0.00274 2.68965 R10 5.48642 0.00178 0.01186 0.01288 0.02465 5.51107 R11 5.43837 0.00078 0.03583 0.03124 0.06699 5.50536 R12 2.03094 -0.00030 0.00001 -0.00048 -0.00047 2.03047 R13 2.54706 -0.00116 0.00040 -0.00045 -0.00008 2.54698 R14 5.34195 0.00228 0.01211 -0.00577 0.00629 5.34825 R15 5.33814 0.00091 0.03095 0.01122 0.04216 5.38029 R16 6.00319 0.00105 0.01438 -0.00261 0.01172 6.01491 R17 2.02855 -0.00107 -0.00016 0.00258 0.00248 2.03103 R18 2.02091 -0.00035 0.00038 -0.00164 -0.00124 2.01967 R19 4.20533 0.00583 0.00001 0.00000 0.00001 4.20534 R20 4.60654 0.00293 0.01586 0.01342 0.02918 4.63572 R21 4.61361 0.00325 -0.01191 -0.02088 -0.03292 4.58069 R22 5.02079 0.00329 0.00563 -0.01874 -0.01317 5.00762 R23 4.44896 0.00313 -0.00850 0.00257 -0.00593 4.44303 R24 2.02469 -0.00191 0.00152 -0.00352 -0.00184 2.02285 R25 2.02853 -0.00106 0.00036 -0.00022 0.00022 2.02875 R26 2.54843 -0.00228 0.00069 -0.00256 -0.00183 2.54659 R27 2.01976 -0.00027 0.00100 0.00052 0.00158 2.02133 R28 2.02916 -0.00122 0.00111 -0.00273 -0.00160 2.02756 A1 2.01551 0.00002 0.00121 -0.00404 -0.00287 2.01264 A2 2.13087 -0.00021 -0.00206 0.00225 0.00032 2.13118 A3 1.80579 -0.00123 -0.00652 -0.01164 -0.01826 1.78753 A4 1.12552 -0.00066 -0.00754 -0.01310 -0.02059 1.10493 A5 2.10672 0.00056 -0.00010 0.00307 0.00283 2.10955 A6 1.83002 0.00002 0.00204 -0.00224 -0.00030 1.82971 A7 1.55719 0.00032 -0.00005 -0.00226 -0.00226 1.55493 A8 1.62335 0.00027 0.00395 -0.00051 0.00342 1.62677 A9 2.14472 -0.00114 0.00613 0.00554 0.01143 2.15615 A10 0.72673 -0.00061 -0.00018 -0.00011 -0.00034 0.72639 A11 2.08155 -0.00069 -0.00010 -0.00272 -0.00261 2.07894 A12 2.13806 0.00053 0.00114 -0.00298 -0.00198 2.13608 A13 2.04514 0.00023 -0.00033 0.00448 0.00403 2.04917 A14 2.12121 -0.00023 0.00711 0.00334 0.01035 2.13156 A15 1.74952 -0.00009 0.00837 0.00465 0.01305 1.76257 A16 1.72280 -0.00034 0.00154 -0.00603 -0.00456 1.71824 A17 2.04785 0.00003 -0.00076 0.00489 0.00415 2.05200 A18 2.12499 0.00088 0.00019 0.00303 0.00307 2.12807 A19 1.58872 -0.00019 -0.00139 0.00541 0.00402 1.59274 A20 1.77949 -0.00033 -0.00351 0.00564 0.00215 1.78165 A21 2.08671 -0.00077 0.00100 -0.00925 -0.00816 2.07855 A22 2.08465 -0.00040 0.00869 -0.01565 -0.00703 2.07761 A23 1.70333 0.00008 0.00994 -0.01478 -0.00482 1.69851 A24 2.26959 -0.00053 0.00938 -0.01275 -0.00346 2.26613 A25 1.20439 0.00105 -0.00448 0.00112 -0.00338 1.20101 A26 0.70781 -0.00076 -0.00221 -0.00054 -0.00274 0.70507 A27 2.10028 0.00140 -0.00157 0.00728 0.00555 2.10583 A28 2.12272 -0.00015 -0.00144 -0.00150 -0.00286 2.11986 A29 2.22868 -0.00170 0.00710 -0.00104 0.00600 2.23468 A30 2.00894 -0.00029 0.00130 -0.00156 -0.00029 2.00865 A31 1.50338 -0.00024 0.00297 -0.01067 -0.00768 1.49570 A32 1.53879 -0.00070 0.00317 -0.01131 -0.00811 1.53068 A33 1.90114 -0.00181 -0.00583 -0.00069 -0.00655 1.89459 A34 1.19979 -0.00059 -0.00540 -0.00077 -0.00613 1.19366 A35 0.76190 -0.00121 -0.00004 0.00007 -0.00005 0.76185 A36 0.78560 -0.00051 -0.00184 0.00385 0.00199 0.78758 A37 0.82193 -0.00079 -0.00137 -0.00014 -0.00154 0.82039 A38 2.02412 -0.00119 -0.00846 -0.01068 -0.01918 2.00495 A39 1.92282 -0.00007 0.00065 0.00126 0.00187 1.92469 A40 0.72887 -0.00087 0.00015 0.00182 0.00196 0.73083 A41 1.31056 -0.00044 0.00731 0.00528 0.01260 1.32316 A42 1.34694 -0.00079 -0.00513 -0.01109 -0.01619 1.33076 A43 2.32914 -0.00050 -0.00014 0.00461 0.00442 2.33357 A44 1.99719 -0.00133 0.00880 0.00718 0.01594 2.01313 A45 1.27280 -0.00046 -0.00703 -0.01137 -0.01836 1.25444 A46 1.72517 0.00022 -0.00022 -0.00024 -0.00051 1.72467 A47 2.01602 -0.00034 -0.00071 0.00060 0.00012 2.01614 A48 2.10387 0.00034 -0.00025 0.00298 0.00254 2.10641 A49 2.11007 0.00056 0.00016 -0.00288 -0.00282 2.10725 A50 0.86080 -0.00027 -0.00182 -0.00102 -0.00287 0.85793 A51 1.88486 0.00037 -0.00004 -0.00149 -0.00166 1.88320 A52 0.79852 -0.00057 -0.00176 -0.00020 -0.00201 0.79651 A53 0.98562 -0.00040 -0.00189 0.00081 -0.00114 0.98448 A54 1.72269 0.00053 0.00150 0.00045 0.00188 1.72457 A55 1.92937 -0.00088 0.00759 0.00683 0.01435 1.94371 A56 1.25485 -0.00041 -0.00689 -0.00796 -0.01477 1.24008 A57 1.56027 0.00045 -0.00142 -0.00187 -0.00330 1.55697 A58 2.00352 -0.00090 -0.00670 -0.00613 -0.01297 1.99055 A59 1.61789 -0.00043 0.01174 0.00816 0.01996 1.63784 A60 2.22296 -0.00081 -0.00946 -0.00794 -0.01744 2.20552 A61 2.11573 -0.00012 0.00072 0.00045 0.00098 2.11671 A62 2.11921 0.00015 -0.00093 -0.00299 -0.00405 2.11516 A63 2.02199 0.00016 -0.00059 0.00239 0.00205 2.02404 D1 -2.92857 -0.00108 0.00532 -0.00364 0.00162 -2.92695 D2 0.42402 -0.00151 0.00150 0.00276 0.00429 0.42831 D3 -0.05994 0.00059 0.00109 0.00139 0.00243 -0.05751 D4 -2.99053 0.00017 -0.00273 0.00779 0.00509 -2.98544 D5 1.98515 0.00045 0.01292 0.00931 0.02241 2.00756 D6 -0.94543 0.00003 0.00910 0.01571 0.02507 -0.92036 D7 2.62076 0.00028 0.00125 0.00305 0.00434 2.62511 D8 3.04003 -0.00001 -0.00444 0.00032 -0.00411 3.03592 D9 2.93047 0.00016 0.00552 -0.02285 -0.01738 2.91310 D10 0.02191 -0.00044 0.00338 -0.01516 -0.01176 0.01015 D11 0.76207 0.00074 -0.00361 -0.00956 -0.01315 0.74892 D12 1.09508 0.00025 -0.00388 -0.01048 -0.01445 1.08063 D13 -0.00426 -0.00015 0.00176 -0.01577 -0.01401 -0.01827 D14 -2.91282 -0.00075 -0.00039 -0.00808 -0.00839 -2.92122 D15 -2.17266 0.00043 -0.00738 -0.00249 -0.00979 -2.18245 D16 -1.83965 -0.00006 -0.00765 -0.00341 -0.01109 -1.85074 D17 1.85119 -0.00039 0.01228 -0.01247 -0.00017 1.85101 D18 -1.05738 -0.00098 0.01013 -0.00478 0.00545 -1.05193 D19 -0.31722 0.00019 0.00314 0.00082 0.00405 -0.31317 D20 0.01579 -0.00029 0.00287 -0.00010 0.00275 0.01854 D21 -2.38285 0.00032 0.00319 0.00621 0.00941 -2.37344 D22 2.10619 -0.00012 -0.00073 0.00365 0.00295 2.10914 D23 -2.00038 0.00003 -0.00483 -0.00269 -0.00728 -2.00766 D24 1.10727 0.00074 0.00360 0.00144 0.00512 1.11239 D25 3.00236 -0.00103 0.00032 -0.00592 -0.00565 2.99671 D26 -0.49428 0.00212 -0.00541 0.00794 0.00249 -0.49178 D27 1.01420 0.00022 -0.00977 0.00517 -0.00472 1.00948 D28 0.09885 -0.00175 -0.00163 0.00006 -0.00158 0.09728 D29 2.88540 0.00140 -0.00736 0.01391 0.00657 2.89197 D30 -1.88931 -0.00050 -0.01171 0.01115 -0.00065 -1.88996 D31 2.28164 -0.00187 0.00717 -0.01351 -0.00632 2.27532 D32 -1.21500 0.00128 0.00144 0.00035 0.00183 -1.21318 D33 0.29348 -0.00062 -0.00291 -0.00242 -0.00539 0.28808 D34 -2.78083 0.00004 -0.00400 0.00175 -0.00224 -2.78307 D35 -1.74616 -0.00053 -0.00206 0.00267 0.00065 -1.74551 D36 -2.20019 -0.00033 -0.00102 0.00743 0.00625 -2.19394 D37 1.36414 0.00028 -0.00538 -0.00190 -0.00728 1.35686 D38 2.39881 -0.00029 -0.00344 -0.00097 -0.00439 2.39442 D39 1.94478 -0.00009 -0.00239 0.00379 0.00121 1.94599 D40 -2.30527 -0.00004 0.00564 -0.01028 -0.00462 -2.30989 D41 -2.84924 0.00017 0.00425 -0.01124 -0.00696 -2.85620 D42 -0.87756 -0.00051 0.00575 -0.00879 -0.00312 -0.88068 D43 -3.07352 0.00018 0.00054 -0.01525 -0.01456 -3.08808 D44 2.03054 0.00014 0.00832 -0.00004 0.00827 2.03881 D45 1.48657 0.00035 0.00692 -0.00100 0.00593 1.49250 D46 -2.82494 -0.00033 0.00843 0.00146 0.00977 -2.81517 D47 1.26229 0.00036 0.00322 -0.00501 -0.00167 1.26062 D48 -3.07744 0.00019 0.00632 0.00083 0.00702 -3.07043 D49 2.66178 0.00040 0.00492 -0.00013 0.00467 2.66645 D50 -1.64974 -0.00028 0.00643 0.00233 0.00852 -1.64122 D51 2.43749 0.00041 0.00122 -0.00414 -0.00292 2.43457 D52 1.97720 -0.00088 -0.00136 -0.00463 -0.00605 1.97115 D53 0.02405 0.00002 0.00360 0.00386 0.00745 0.03150 D54 -0.40678 0.00024 0.00241 0.00185 0.00432 -0.40245 D55 0.37801 -0.00033 0.00006 0.00114 0.00117 0.37918 D56 1.69681 -0.00052 0.01361 0.01124 0.02489 1.72170 D57 -1.69916 0.00041 0.00959 0.01087 0.02043 -1.67873 D58 -0.00468 0.00024 0.00402 0.00626 0.01031 0.00563 D59 -0.43550 0.00046 0.00282 0.00425 0.00718 -0.42832 D60 0.34928 -0.00012 0.00047 0.00355 0.00403 0.35331 D61 1.66809 -0.00031 0.01403 0.01364 0.02775 1.69583 D62 -1.72788 0.00062 0.01000 0.01327 0.02329 -1.70459 D63 0.46340 -0.00040 0.00414 0.00251 0.00661 0.47002 D64 0.03258 -0.00018 0.00294 0.00050 0.00349 0.03607 D65 0.81736 -0.00076 0.00059 -0.00020 0.00034 0.81770 D66 2.13617 -0.00095 0.01415 0.00989 0.02405 2.16022 D67 -1.25980 -0.00002 0.01012 0.00952 0.01959 -1.24021 D68 -1.72345 0.00094 -0.00698 -0.00850 -0.01554 -1.73898 D69 -2.15427 0.00116 -0.00818 -0.01051 -0.01867 -2.17293 D70 -1.36949 0.00059 -0.01053 -0.01122 -0.02181 -1.39130 D71 -0.05068 0.00040 0.00303 -0.00112 0.00190 -0.04878 D72 2.83654 0.00133 -0.00100 -0.00150 -0.00256 2.83398 D73 1.77826 -0.00081 -0.00418 -0.01089 -0.01505 1.76321 D74 1.34744 -0.00059 -0.00538 -0.01290 -0.01818 1.32926 D75 2.13222 -0.00116 -0.00773 -0.01360 -0.02133 2.11089 D76 -2.83216 -0.00135 0.00583 -0.00350 0.00238 -2.82977 D77 0.05506 -0.00042 0.00180 -0.00388 -0.00207 0.05299 Item Value Threshold Converged? Maximum Force 0.000917 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.039118 0.001800 NO RMS Displacement 0.007883 0.001200 NO Predicted change in Energy=-7.900718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300916 1.318722 0.075829 2 1 0 -0.688153 0.629004 0.794813 3 1 0 -0.887166 2.206386 -0.071081 4 6 0 0.962843 1.242999 -0.379268 5 1 0 1.366116 2.065004 -0.941963 6 6 0 1.704921 0.028493 -0.370277 7 1 0 2.615543 -0.002137 -0.939777 8 6 0 1.178484 -1.125146 0.086397 9 1 0 1.704538 -2.054236 -0.036901 10 1 0 0.415241 -1.132368 0.834505 11 6 0 -0.541989 -1.423991 -1.293072 12 1 0 0.150415 -1.632327 -2.082390 13 1 0 -0.816854 -2.265000 -0.685042 14 6 0 -1.311044 -0.317902 -1.326911 15 1 0 -1.218805 0.398717 -2.115636 16 1 0 -2.187016 -0.231217 -0.713434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068926 0.000000 3 H 1.073880 1.810390 0.000000 4 C 1.345338 2.116895 2.108466 0.000000 5 H 2.090892 3.049346 2.419856 1.074684 0.000000 6 C 2.426331 2.728526 3.398772 1.423301 2.142193 7 H 3.358848 3.784383 4.230979 2.143817 2.415397 8 C 2.856786 2.657674 3.923113 2.423108 3.357050 9 H 3.925735 3.690054 4.987083 3.396922 4.231052 10 H 2.663890 2.078818 3.696434 2.723138 3.779310 11 C 3.074814 2.931794 3.846043 3.195684 3.992146 12 H 3.683789 3.754346 4.456193 3.439210 4.055707 13 H 3.699754 3.252967 4.513888 3.945488 4.855955 14 C 2.380457 2.405481 2.851107 2.916334 3.604665 15 H 2.547832 2.967379 2.749156 2.913310 3.291783 16 H 2.565662 2.293770 2.836218 3.493794 4.236697 6 7 8 9 10 6 C 0.000000 7 H 1.074478 0.000000 8 C 1.347801 2.092683 0.000000 9 H 2.109241 2.419964 1.074776 0.000000 10 H 2.112432 3.044147 1.068765 1.808722 0.000000 11 C 2.830170 3.480876 2.225369 2.649916 2.351152 12 H 2.847129 3.168587 2.453119 2.603330 2.971257 13 H 3.423234 4.119076 2.423996 2.611881 2.260517 14 C 3.182952 3.958240 2.974362 3.711160 2.883598 15 H 3.425130 4.030577 3.594175 4.345578 3.703736 16 H 3.915658 4.813345 3.572874 4.350321 3.159103 11 12 13 14 15 11 C 0.000000 12 H 1.070444 0.000000 13 H 1.073567 1.813412 0.000000 14 C 1.347599 2.105783 2.108888 0.000000 15 H 2.111150 2.449695 3.050172 1.069643 0.000000 16 H 2.113009 3.049711 2.452433 1.072939 1.816706 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 0.729162 1.364638 0.483663 2 1 0 0.270304 1.057864 1.399054 3 1 0 0.833022 2.425726 0.355113 4 6 0 1.403186 0.504969 -0.301572 5 1 0 2.010409 0.891618 -1.099526 6 6 0 1.153586 -0.896209 -0.288033 7 1 0 1.571623 -1.483544 -1.084767 8 6 0 0.214721 -1.445342 0.507929 9 1 0 -0.049748 -2.482315 0.408498 10 1 0 -0.063676 -0.993624 1.435670 11 6 0 -1.642118 -0.460639 -0.223355 12 1 0 -1.563388 -1.025635 -1.129131 13 1 0 -2.156628 -0.948492 0.582762 14 6 0 -1.488345 0.878128 -0.232261 15 1 0 -1.241289 1.402792 -1.131054 16 1 0 -1.831788 1.482330 0.585164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4137386 3.5064969 2.2944814 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5251986082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.606472982 A.U. after 11 cycles Convg = 0.7756D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006046885 0.009241574 0.008064851 2 1 0.000173407 0.000197849 -0.000290238 3 1 0.000089491 0.000011038 0.000012296 4 6 -0.000785278 -0.000047931 0.000093381 5 1 -0.000119561 -0.000019587 0.000006241 6 6 0.000233340 -0.000671618 -0.000359415 7 1 0.000112671 0.000277211 0.000123829 8 6 0.018164557 0.002951987 0.014398576 9 1 -0.000100021 0.000569355 0.000163534 10 1 -0.000237553 -0.000165012 0.000032298 11 6 -0.017923525 -0.003536391 -0.014696551 12 1 -0.000058914 0.000080228 0.000245012 13 1 -0.000044584 0.000188685 -0.000172147 14 6 -0.005556569 -0.009227640 -0.007567121 15 1 -0.000067533 0.000039852 -0.000040040 16 1 0.000073188 0.000110399 -0.000014505 ------------------------------------------------------------------- Cartesian Forces: Max 0.018164557 RMS 0.005511698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005753356 RMS 0.001070886 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -6.79D-05 DEPred=-7.90D-05 R= 8.59D-01 SS= 1.41D+00 RLast= 1.58D-01 DXNew= 2.4000D+00 4.7530D-01 Trust test= 8.59D-01 RLast= 1.58D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00264 0.00465 0.00537 0.00734 0.00989 Eigenvalues --- 0.01225 0.01350 0.01404 0.01472 0.01732 Eigenvalues --- 0.01769 0.01839 0.02113 0.02165 0.02359 Eigenvalues --- 0.02516 0.02719 0.03400 0.04480 0.05376 Eigenvalues --- 0.05868 0.06163 0.07603 0.08713 0.09256 Eigenvalues --- 0.11142 0.23396 0.24489 0.24597 0.25912 Eigenvalues --- 0.27150 0.28999 0.29792 0.32461 0.33035 Eigenvalues --- 0.34043 0.36033 0.41560 0.44082 0.48156 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-9.30745110D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78183 0.29832 -0.08015 Iteration 1 RMS(Cart)= 0.00255536 RMS(Int)= 0.00002331 Iteration 2 RMS(Cart)= 0.00000731 RMS(Int)= 0.00002188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002188 Iteration 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.01998 -0.00009 -0.00012 -0.00090 -0.00102 2.01896 R2 2.02934 -0.00004 -0.00001 -0.00007 -0.00008 2.02926 R3 2.54232 -0.00072 -0.00013 -0.00150 -0.00161 2.54071 R4 4.49841 0.00417 0.00000 0.00000 0.00000 4.49841 R5 4.81470 0.00238 -0.00106 0.00089 -0.00014 4.81456 R6 4.84840 0.00235 0.00089 -0.00333 -0.00243 4.84597 R7 4.54570 0.00219 0.00315 0.00176 0.00493 4.55063 R8 2.03086 -0.00006 0.00019 -0.00022 -0.00003 2.03083 R9 2.68965 0.00114 0.00075 -0.00014 0.00061 2.69026 R10 5.51107 0.00158 -0.00145 -0.00489 -0.00637 5.50470 R11 5.50536 0.00039 -0.00276 -0.00225 -0.00502 5.50034 R12 2.03047 0.00002 0.00011 -0.00011 0.00000 2.03047 R13 2.54698 -0.00113 0.00015 0.00039 0.00053 2.54751 R14 5.34825 0.00231 0.00263 -0.00071 0.00188 5.35013 R15 5.38029 0.00066 0.00105 -0.00063 0.00042 5.38072 R16 6.01491 0.00151 0.00220 -0.00362 -0.00144 6.01347 R17 2.03103 -0.00198 -0.00059 -0.00080 -0.00138 2.02966 R18 2.01967 0.00008 0.00040 0.00036 0.00077 2.02044 R19 4.20534 0.00575 0.00000 0.00000 0.00000 4.20534 R20 4.63572 0.00291 -0.00112 0.00065 -0.00047 4.63525 R21 4.58069 0.00336 0.00324 -0.00093 0.00229 4.58298 R22 5.00762 0.00313 0.00474 0.00395 0.00867 5.01629 R23 4.44303 0.00329 -0.00152 -0.00916 -0.01068 4.43235 R24 2.02285 -0.00117 0.00090 -0.00168 -0.00075 2.02210 R25 2.02875 -0.00116 0.00007 -0.00076 -0.00067 2.02807 R26 2.54659 -0.00140 0.00063 -0.00039 0.00025 2.54684 R27 2.02133 -0.00062 -0.00001 0.00015 0.00016 2.02149 R28 2.02756 -0.00064 0.00072 -0.00077 -0.00005 2.02751 A1 2.01264 0.00024 0.00103 -0.00043 0.00059 2.01323 A2 2.13118 -0.00029 -0.00075 -0.00002 -0.00073 2.13045 A3 1.78753 -0.00114 0.00183 0.00074 0.00254 1.79007 A4 1.10493 -0.00049 0.00200 0.00016 0.00216 1.10710 A5 2.10955 0.00042 -0.00065 0.00116 0.00046 2.11001 A6 1.82971 0.00018 0.00074 -0.00176 -0.00104 1.82868 A7 1.55493 0.00046 0.00048 -0.00232 -0.00182 1.55312 A8 1.62677 0.00035 0.00056 -0.00094 -0.00039 1.62639 A9 2.15615 -0.00121 -0.00047 -0.00199 -0.00251 2.15364 A10 0.72639 -0.00061 0.00002 0.00003 0.00004 0.72642 A11 2.07894 -0.00052 0.00054 -0.00196 -0.00137 2.07757 A12 2.13608 0.00069 0.00081 0.00029 0.00108 2.13716 A13 2.04917 -0.00008 -0.00099 0.00162 0.00060 2.04977 A14 2.13156 -0.00021 0.00009 -0.00307 -0.00300 2.12856 A15 1.76257 -0.00003 -0.00008 -0.00333 -0.00339 1.75918 A16 1.71824 -0.00025 0.00151 0.00131 0.00280 1.72104 A17 2.05200 0.00004 -0.00116 0.00002 -0.00115 2.05085 A18 2.12807 0.00064 -0.00061 -0.00006 -0.00072 2.12735 A19 1.59274 -0.00031 -0.00133 -0.00038 -0.00172 1.59101 A20 1.78165 -0.00033 -0.00163 -0.00090 -0.00252 1.77912 A21 2.07855 -0.00051 0.00211 0.00073 0.00289 2.08144 A22 2.07761 -0.00022 0.00441 0.00298 0.00738 2.08500 A23 1.69851 0.00009 0.00434 0.00328 0.00764 1.70615 A24 2.26613 -0.00038 0.00386 0.00432 0.00818 2.27431 A25 1.20101 0.00108 -0.00075 -0.00031 -0.00105 1.19996 A26 0.70507 -0.00050 -0.00013 0.00035 0.00023 0.70530 A27 2.10583 0.00093 -0.00173 -0.00009 -0.00185 2.10398 A28 2.11986 0.00019 0.00015 0.00203 0.00220 2.12206 A29 2.23468 -0.00170 0.00104 -0.00058 0.00045 2.23513 A30 2.00865 -0.00027 0.00049 -0.00106 -0.00056 2.00809 A31 1.49570 -0.00019 0.00266 0.00331 0.00599 1.50169 A32 1.53068 -0.00038 0.00282 0.00213 0.00494 1.53562 A33 1.89459 -0.00159 -0.00050 -0.00536 -0.00586 1.88872 A34 1.19366 -0.00056 -0.00045 -0.00489 -0.00532 1.18834 A35 0.76185 -0.00112 0.00000 -0.00026 -0.00028 0.76157 A36 0.78758 -0.00077 -0.00104 -0.00028 -0.00132 0.78626 A37 0.82039 -0.00063 -0.00012 0.00118 0.00105 0.82144 A38 2.00495 -0.00106 0.00138 -0.00013 0.00125 2.00620 A39 1.92469 -0.00010 -0.00019 -0.00211 -0.00230 1.92238 A40 0.73083 -0.00095 -0.00038 -0.00036 -0.00075 0.73008 A41 1.32316 -0.00054 -0.00033 0.00165 0.00134 1.32450 A42 1.33076 -0.00054 0.00183 -0.00031 0.00151 1.33227 A43 2.33357 -0.00074 -0.00101 -0.00276 -0.00378 2.32979 A44 2.01313 -0.00140 -0.00057 0.00152 0.00095 2.01408 A45 1.25444 -0.00044 0.00168 -0.00118 0.00051 1.25495 A46 1.72467 0.00024 0.00004 -0.00280 -0.00277 1.72189 A47 2.01614 -0.00044 -0.00026 0.00081 0.00059 2.01673 A48 2.10641 0.00039 -0.00064 0.00157 0.00090 2.10731 A49 2.10725 0.00063 0.00067 -0.00171 -0.00106 2.10620 A50 0.85793 -0.00006 0.00002 0.00031 0.00033 0.85825 A51 1.88320 0.00039 0.00035 0.00201 0.00232 1.88552 A52 0.79651 -0.00052 -0.00014 0.00009 -0.00006 0.79645 A53 0.98448 -0.00027 -0.00038 -0.00001 -0.00040 0.98408 A54 1.72457 0.00051 0.00009 0.00256 0.00262 1.72719 A55 1.94371 -0.00092 -0.00062 -0.00011 -0.00074 1.94297 A56 1.24008 -0.00037 0.00094 -0.00207 -0.00110 1.23898 A57 1.55697 0.00043 0.00025 0.00128 0.00152 1.55850 A58 1.99055 -0.00087 0.00061 -0.00145 -0.00087 1.98968 A59 1.63784 -0.00043 -0.00047 0.00226 0.00181 1.63965 A60 2.20552 -0.00063 0.00067 -0.00246 -0.00179 2.20373 A61 2.11671 -0.00009 0.00002 0.00025 0.00022 2.11692 A62 2.11516 0.00030 0.00057 -0.00027 0.00029 2.11545 A63 2.02404 -0.00001 -0.00064 -0.00022 -0.00081 2.02323 D1 -2.92695 -0.00109 0.00141 -0.00227 -0.00089 -2.92784 D2 0.42831 -0.00161 -0.00044 -0.00220 -0.00263 0.42568 D3 -0.05751 0.00057 -0.00017 0.00082 0.00065 -0.05687 D4 -2.98544 0.00005 -0.00201 0.00090 -0.00109 -2.98653 D5 2.00756 0.00031 -0.00061 -0.00149 -0.00206 2.00550 D6 -0.92036 -0.00021 -0.00246 -0.00141 -0.00380 -0.92416 D7 2.62511 0.00011 -0.00053 0.00043 -0.00008 2.62503 D8 3.03592 -0.00013 -0.00058 -0.00147 -0.00204 3.03388 D9 2.91310 0.00039 0.00562 0.00714 0.01274 2.92583 D10 0.01015 -0.00035 0.00368 0.00374 0.00743 0.01758 D11 0.74892 0.00084 0.00167 0.00382 0.00550 0.75442 D12 1.08063 0.00046 0.00187 0.00378 0.00562 1.08624 D13 -0.01827 -0.00006 0.00364 0.00762 0.01126 -0.00702 D14 -2.92122 -0.00080 0.00170 0.00422 0.00595 -2.91527 D15 -2.18245 0.00039 -0.00031 0.00431 0.00402 -2.17844 D16 -1.85074 0.00001 -0.00011 0.00426 0.00414 -1.84661 D17 1.85101 -0.00027 0.00410 0.00501 0.00912 1.86013 D18 -1.05193 -0.00101 0.00217 0.00161 0.00381 -1.04812 D19 -0.31317 0.00018 0.00016 0.00169 0.00188 -0.31129 D20 0.01854 -0.00020 0.00035 0.00165 0.00200 0.02054 D21 -2.37344 0.00010 -0.00100 0.00057 -0.00042 -2.37386 D22 2.10914 -0.00033 -0.00088 -0.00174 -0.00262 2.10652 D23 -2.00766 -0.00001 -0.00001 -0.00179 -0.00173 -2.00940 D24 1.11239 0.00081 0.00007 0.00194 0.00203 1.11442 D25 2.99671 -0.00082 0.00134 0.00263 0.00395 3.00066 D26 -0.49178 0.00205 -0.00234 0.00546 0.00311 -0.48868 D27 1.00948 0.00045 -0.00220 -0.00014 -0.00239 1.00708 D28 0.09728 -0.00165 -0.00020 -0.00072 -0.00090 0.09637 D29 2.89197 0.00122 -0.00387 0.00211 -0.00175 2.89022 D30 -1.88996 -0.00038 -0.00374 -0.00349 -0.00725 -1.89720 D31 2.27532 -0.00160 0.00375 0.00405 0.00782 2.28313 D32 -1.21318 0.00127 0.00008 0.00688 0.00698 -1.20620 D33 0.28808 -0.00033 0.00021 0.00128 0.00147 0.28956 D34 -2.78307 0.00022 -0.00084 0.00088 0.00005 -2.78301 D35 -1.74551 -0.00044 -0.00083 -0.00023 -0.00105 -1.74656 D36 -2.19394 -0.00040 -0.00170 -0.00028 -0.00201 -2.19595 D37 1.35686 0.00046 -0.00019 -0.00003 -0.00023 1.35663 D38 2.39442 -0.00020 -0.00018 -0.00115 -0.00134 2.39308 D39 1.94599 -0.00016 -0.00106 -0.00120 -0.00230 1.94369 D40 -2.30989 0.00016 0.00288 0.00058 0.00345 -2.30644 D41 -2.85620 0.00046 0.00293 0.00093 0.00385 -2.85235 D42 -0.88068 -0.00031 0.00258 -0.00077 0.00178 -0.87890 D43 -3.08808 0.00052 0.00336 -0.00110 0.00228 -3.08579 D44 2.03881 -0.00001 0.00095 0.00028 0.00123 2.04004 D45 1.49250 0.00029 0.00100 0.00063 0.00163 1.49413 D46 -2.81517 -0.00048 0.00066 -0.00107 -0.00044 -2.81561 D47 1.26062 0.00034 0.00143 -0.00139 0.00006 1.26068 D48 -3.07043 0.00014 0.00056 0.00139 0.00192 -3.06851 D49 2.66645 0.00044 0.00061 0.00174 0.00232 2.66876 D50 -1.64122 -0.00033 0.00027 0.00004 0.00024 -1.64097 D51 2.43457 0.00050 0.00104 -0.00029 0.00075 2.43532 D52 1.97115 -0.00072 0.00087 0.00060 0.00145 1.97260 D53 0.03150 -0.00007 -0.00043 0.00256 0.00213 0.03363 D54 -0.40245 0.00021 -0.00015 0.00245 0.00232 -0.40014 D55 0.37918 -0.00032 -0.00024 0.00239 0.00215 0.38133 D56 1.72170 -0.00062 -0.00092 0.00451 0.00360 1.72530 D57 -1.67873 0.00034 -0.00128 0.00336 0.00208 -1.67665 D58 0.00563 0.00002 -0.00092 0.00445 0.00353 0.00916 D59 -0.42832 0.00029 -0.00063 0.00434 0.00372 -0.42460 D60 0.35331 -0.00023 -0.00072 0.00428 0.00355 0.35687 D61 1.69583 -0.00053 -0.00141 0.00641 0.00500 1.70083 D62 -1.70459 0.00043 -0.00177 0.00525 0.00348 -1.70111 D63 0.47002 -0.00037 -0.00007 0.00290 0.00282 0.47284 D64 0.03607 -0.00010 0.00021 0.00279 0.00300 0.03907 D65 0.81770 -0.00062 0.00012 0.00273 0.00284 0.82054 D66 2.16022 -0.00092 -0.00056 0.00485 0.00429 2.16451 D67 -1.24021 0.00004 -0.00093 0.00370 0.00277 -1.23744 D68 -1.73898 0.00103 0.00108 0.00228 0.00337 -1.73562 D69 -2.17293 0.00130 0.00137 0.00217 0.00355 -2.16939 D70 -1.39130 0.00077 0.00128 0.00211 0.00339 -1.38791 D71 -0.04878 0.00048 0.00059 0.00424 0.00483 -0.04395 D72 2.83398 0.00144 0.00023 0.00308 0.00331 2.83729 D73 1.76321 -0.00074 0.00190 -0.00007 0.00184 1.76505 D74 1.32926 -0.00047 0.00219 -0.00018 0.00202 1.33128 D75 2.11089 -0.00100 0.00210 -0.00024 0.00186 2.11275 D76 -2.82977 -0.00130 0.00141 0.00189 0.00331 -2.82647 D77 0.05299 -0.00033 0.00105 0.00073 0.00178 0.05477 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.012848 0.001800 NO RMS Displacement 0.002556 0.001200 NO Predicted change in Energy=-9.521756D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299921 1.319519 0.076448 2 1 0 -0.684863 0.631595 0.797581 3 1 0 -0.886643 2.206628 -0.071627 4 6 0 0.961692 1.241804 -0.381734 5 1 0 1.362542 2.062659 -0.947794 6 6 0 1.705189 0.027809 -0.370068 7 1 0 2.620012 0.000769 -0.932978 8 6 0 1.177592 -1.126048 0.085548 9 1 0 1.707192 -2.052879 -0.033148 10 1 0 0.409574 -1.135445 0.829314 11 6 0 -0.542233 -1.424598 -1.294790 12 1 0 0.150381 -1.631472 -2.083772 13 1 0 -0.818078 -2.266107 -0.688527 14 6 0 -1.310547 -0.317737 -1.325197 15 1 0 -1.220645 0.399506 -2.113737 16 1 0 -2.185085 -0.231003 -0.709725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068387 0.000000 3 H 1.073840 1.810240 0.000000 4 C 1.344485 2.115250 2.107937 0.000000 5 H 2.089286 3.047318 2.418105 1.074667 0.000000 6 C 2.426594 2.727693 3.399105 1.423624 2.142846 7 H 3.359174 3.783513 4.231355 2.143376 2.415127 8 C 2.857258 2.658014 3.923328 2.423156 3.357060 9 H 3.926013 3.690316 4.987270 3.395911 4.230013 10 H 2.664027 2.078757 3.696124 2.724479 3.780758 11 C 3.077205 2.937055 3.847149 3.194552 3.988676 12 H 3.684789 3.757832 4.455913 3.436695 4.050479 13 H 3.702754 3.259285 4.515598 3.945522 4.853920 14 C 2.380458 2.408090 2.850184 2.912964 3.599183 15 H 2.547758 2.969293 2.747264 2.910652 3.286085 16 H 2.564376 2.294932 2.834636 3.489834 4.231219 6 7 8 9 10 6 C 0.000000 7 H 1.074476 0.000000 8 C 1.348084 2.094680 0.000000 9 H 2.107791 2.420827 1.074048 0.000000 10 H 2.114308 3.046751 1.069172 1.808131 0.000000 11 C 2.831167 3.487459 2.225369 2.654504 2.345499 12 H 2.847354 3.176100 2.452869 2.608889 2.966361 13 H 3.424959 4.125402 2.425207 2.617628 2.255963 14 C 3.182190 3.962899 2.972272 3.713065 2.875653 15 H 3.426229 4.037800 3.593844 4.349169 3.698006 16 H 3.913640 4.815860 3.569476 4.350495 3.149431 11 12 13 14 15 11 C 0.000000 12 H 1.070049 0.000000 13 H 1.073211 1.813114 0.000000 14 C 1.347729 2.106097 2.108084 0.000000 15 H 2.111463 2.450609 3.049390 1.069727 0.000000 16 H 2.113275 3.050200 2.451694 1.072914 1.816297 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 0.732748 1.363697 0.483960 2 1 0 0.276721 1.057425 1.400305 3 1 0 0.837097 2.424578 0.354437 4 6 0 1.401879 0.503040 -0.302915 5 1 0 2.006266 0.889625 -1.103026 6 6 0 1.152467 -0.898478 -0.287244 7 1 0 1.577261 -1.486977 -1.079531 8 6 0 0.211338 -1.445480 0.507989 9 1 0 -0.049148 -2.482985 0.411498 10 1 0 -0.072773 -0.991476 1.433348 11 6 0 -1.643582 -0.458336 -0.224872 12 1 0 -1.564297 -1.022627 -1.130572 13 1 0 -2.160567 -0.944961 0.579929 14 6 0 -1.485685 0.880097 -0.231068 15 1 0 -1.238846 1.406275 -1.129134 16 1 0 -1.826711 1.483883 0.587644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4129696 3.5078298 2.2949173 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5403171346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.606478905 A.U. after 10 cycles Convg = 0.9513D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005517616 0.009232959 0.007906087 2 1 -0.000087079 -0.000074300 0.000038222 3 1 0.000065719 0.000001779 -0.000007318 4 6 0.000016980 0.000073396 -0.000041660 5 1 0.000107653 -0.000043326 0.000022739 6 6 -0.000191170 -0.000252039 0.000063066 7 1 -0.000058195 -0.000123355 -0.000003146 8 6 0.018195175 0.003548653 0.014618910 9 1 0.000007764 -0.000059137 0.000012220 10 1 0.000233220 0.000076207 -0.000130362 11 6 -0.018264877 -0.003024734 -0.014575152 12 1 0.000000424 0.000013156 -0.000056513 13 1 0.000049618 -0.000047075 0.000017282 14 6 -0.005658637 -0.009359401 -0.007902667 15 1 0.000054203 0.000051662 0.000070977 16 1 0.000011586 -0.000014445 -0.000032686 ------------------------------------------------------------------- Cartesian Forces: Max 0.018264877 RMS 0.005539804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005800065 RMS 0.001070110 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -5.92D-06 DEPred=-9.52D-06 R= 6.22D-01 SS= 1.41D+00 RLast= 4.36D-02 DXNew= 2.4000D+00 1.3072D-01 Trust test= 6.22D-01 RLast= 4.36D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00265 0.00503 0.00655 0.00799 0.00976 Eigenvalues --- 0.01199 0.01371 0.01389 0.01469 0.01728 Eigenvalues --- 0.01756 0.01869 0.02116 0.02160 0.02359 Eigenvalues --- 0.02505 0.02718 0.03409 0.04529 0.05376 Eigenvalues --- 0.05997 0.06196 0.07695 0.08781 0.09260 Eigenvalues --- 0.11411 0.23760 0.24521 0.24990 0.25553 Eigenvalues --- 0.27217 0.29053 0.29833 0.32449 0.33023 Eigenvalues --- 0.34047 0.36012 0.41079 0.45069 0.48224 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.72839821D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72711 0.23916 0.03374 -0.00001 Iteration 1 RMS(Cart)= 0.00093155 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000157 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.01896 0.00017 0.00029 0.00001 0.00030 2.01926 R2 2.02926 -0.00003 0.00002 -0.00007 -0.00005 2.02921 R3 2.54071 -0.00019 0.00044 -0.00013 0.00031 2.54102 R4 4.49841 0.00411 0.00000 0.00000 0.00001 4.49842 R5 4.81456 0.00231 -0.00092 -0.00151 -0.00243 4.81214 R6 4.84597 0.00230 0.00120 -0.00030 0.00090 4.84687 R7 4.55063 0.00222 -0.00036 -0.00346 -0.00382 4.54681 R8 2.03083 0.00000 0.00003 -0.00004 -0.00001 2.03082 R9 2.69026 0.00093 -0.00007 0.00019 0.00011 2.69037 R10 5.50470 0.00179 0.00091 -0.00077 0.00013 5.50484 R11 5.50034 0.00053 -0.00089 -0.00096 -0.00185 5.49849 R12 2.03047 -0.00004 0.00002 -0.00008 -0.00006 2.03040 R13 2.54751 -0.00135 -0.00014 -0.00082 -0.00096 2.54655 R14 5.35013 0.00221 -0.00073 -0.00227 -0.00300 5.34713 R15 5.38072 0.00059 -0.00154 -0.00198 -0.00351 5.37721 R16 6.01347 0.00153 0.00000 -0.00176 -0.00176 6.01171 R17 2.02966 -0.00152 0.00029 -0.00035 -0.00005 2.02960 R18 2.02044 -0.00017 -0.00017 -0.00040 -0.00057 2.01987 R19 4.20534 0.00580 0.00000 0.00000 0.00000 4.20533 R20 4.63525 0.00299 -0.00085 0.00150 0.00064 4.63589 R21 4.58298 0.00343 0.00049 -0.00168 -0.00120 4.58178 R22 5.01629 0.00324 -0.00192 0.00115 -0.00077 5.01551 R23 4.43235 0.00333 0.00311 0.00033 0.00343 4.43579 R24 2.02210 -0.00102 0.00027 -0.00006 0.00020 2.02230 R25 2.02807 -0.00095 0.00018 -0.00012 0.00005 2.02813 R26 2.54684 -0.00156 -0.00001 -0.00017 -0.00017 2.54666 R27 2.02149 -0.00065 -0.00010 -0.00002 -0.00011 2.02138 R28 2.02751 -0.00060 0.00007 -0.00011 -0.00004 2.02747 A1 2.01323 0.00019 -0.00006 0.00029 0.00023 2.01346 A2 2.13045 -0.00028 0.00019 0.00057 0.00076 2.13122 A3 1.79007 -0.00113 -0.00008 -0.00185 -0.00193 1.78814 A4 1.10710 -0.00051 0.00010 -0.00229 -0.00219 1.10491 A5 2.11001 0.00045 -0.00022 -0.00080 -0.00103 2.10898 A6 1.82868 0.00018 0.00029 0.00203 0.00233 1.83100 A7 1.55312 0.00047 0.00057 0.00131 0.00189 1.55500 A8 1.62639 0.00034 -0.00001 0.00244 0.00244 1.62882 A9 2.15364 -0.00123 0.00030 -0.00045 -0.00014 2.15349 A10 0.72642 -0.00059 0.00000 0.00008 0.00008 0.72650 A11 2.07757 -0.00043 0.00046 0.00033 0.00079 2.07836 A12 2.13716 0.00061 -0.00023 0.00033 0.00010 2.13726 A13 2.04977 -0.00010 -0.00030 -0.00043 -0.00073 2.04904 A14 2.12856 -0.00015 0.00047 0.00174 0.00221 2.13077 A15 1.75918 0.00005 0.00049 0.00169 0.00217 1.76135 A16 1.72104 -0.00028 -0.00061 -0.00014 -0.00075 1.72029 A17 2.05085 0.00000 0.00017 0.00018 0.00035 2.05120 A18 2.12735 0.00075 0.00009 0.00012 0.00021 2.12756 A19 1.59101 -0.00027 0.00033 0.00039 0.00073 1.59174 A20 1.77912 -0.00030 0.00062 0.00017 0.00079 1.77991 A21 2.08144 -0.00060 -0.00051 0.00003 -0.00048 2.08095 A22 2.08500 -0.00030 -0.00178 -0.00002 -0.00180 2.08320 A23 1.70615 -0.00002 -0.00192 -0.00015 -0.00207 1.70408 A24 2.27431 -0.00045 -0.00212 0.00051 -0.00160 2.27270 A25 1.19996 0.00109 0.00040 0.00037 0.00077 1.20073 A26 0.70530 -0.00051 0.00003 0.00019 0.00022 0.70552 A27 2.10398 0.00113 0.00032 -0.00017 0.00014 2.10412 A28 2.12206 0.00000 -0.00050 0.00003 -0.00047 2.12159 A29 2.23513 -0.00166 -0.00033 -0.00069 -0.00101 2.23412 A30 2.00809 -0.00027 0.00016 0.00012 0.00029 2.00838 A31 1.50169 -0.00026 -0.00137 0.00126 -0.00011 1.50158 A32 1.53562 -0.00057 -0.00107 0.00025 -0.00083 1.53479 A33 1.88872 -0.00150 0.00182 0.00019 0.00201 1.89074 A34 1.18834 -0.00048 0.00166 0.00063 0.00229 1.19063 A35 0.76157 -0.00106 0.00008 -0.00001 0.00007 0.76164 A36 0.78626 -0.00068 0.00029 -0.00012 0.00018 0.78644 A37 0.82144 -0.00076 -0.00023 0.00005 -0.00018 0.82126 A38 2.00620 -0.00112 0.00031 -0.00066 -0.00035 2.00585 A39 1.92238 -0.00004 0.00057 -0.00032 0.00024 1.92262 A40 0.73008 -0.00093 0.00014 -0.00026 -0.00012 0.72996 A41 1.32450 -0.00056 -0.00079 0.00130 0.00052 1.32501 A42 1.33227 -0.00067 0.00013 -0.00112 -0.00098 1.33129 A43 2.32979 -0.00057 0.00088 -0.00053 0.00035 2.33014 A44 2.01408 -0.00146 -0.00080 0.00083 0.00003 2.01411 A45 1.25495 -0.00036 0.00048 -0.00027 0.00021 1.25517 A46 1.72189 0.00026 0.00077 -0.00085 -0.00008 1.72181 A47 2.01673 -0.00044 -0.00017 0.00007 -0.00010 2.01663 A48 2.10731 0.00037 -0.00033 -0.00004 -0.00037 2.10694 A49 2.10620 0.00063 0.00038 0.00011 0.00049 2.10669 A50 0.85825 -0.00002 0.00001 0.00037 0.00038 0.85863 A51 1.88552 0.00038 -0.00058 0.00046 -0.00011 1.88541 A52 0.79645 -0.00039 0.00008 0.00035 0.00044 0.79689 A53 0.98408 -0.00018 0.00015 0.00074 0.00088 0.98496 A54 1.72719 0.00050 -0.00078 0.00115 0.00037 1.72756 A55 1.94297 -0.00086 -0.00028 -0.00083 -0.00111 1.94186 A56 1.23898 -0.00043 0.00080 -0.00088 -0.00008 1.23890 A57 1.55850 0.00034 -0.00030 -0.00010 -0.00040 1.55809 A58 1.98968 -0.00079 0.00067 -0.00017 0.00050 1.99018 A59 1.63965 -0.00046 -0.00117 0.00031 -0.00086 1.63879 A60 2.20373 -0.00060 0.00108 -0.00036 0.00071 2.20444 A61 2.11692 -0.00013 -0.00009 0.00011 0.00002 2.11694 A62 2.11545 0.00032 0.00006 0.00017 0.00023 2.11569 A63 2.02323 0.00002 0.00015 -0.00018 -0.00003 2.02320 D1 -2.92784 -0.00109 0.00019 -0.00015 0.00004 -2.92779 D2 0.42568 -0.00157 0.00057 -0.00137 -0.00080 0.42489 D3 -0.05687 0.00057 -0.00026 0.00019 -0.00007 -0.05694 D4 -2.98653 0.00009 0.00013 -0.00104 -0.00091 -2.98744 D5 2.00550 0.00032 -0.00019 0.00273 0.00254 2.00804 D6 -0.92416 -0.00016 0.00019 0.00151 0.00170 -0.92247 D7 2.62503 0.00009 -0.00012 -0.00059 -0.00072 2.62431 D8 3.03388 -0.00016 0.00069 -0.00175 -0.00106 3.03283 D9 2.92583 0.00028 -0.00289 0.00032 -0.00257 2.92326 D10 0.01758 -0.00039 -0.00163 -0.00125 -0.00288 0.01470 D11 0.75442 0.00080 -0.00106 0.00002 -0.00103 0.75338 D12 1.08624 0.00047 -0.00105 0.00033 -0.00072 1.08552 D13 -0.00702 -0.00016 -0.00260 -0.00097 -0.00357 -0.01059 D14 -2.91527 -0.00083 -0.00134 -0.00254 -0.00388 -2.91915 D15 -2.17844 0.00037 -0.00077 -0.00127 -0.00204 -2.18047 D16 -1.84661 0.00004 -0.00076 -0.00097 -0.00172 -1.84833 D17 1.86013 -0.00030 -0.00248 0.00078 -0.00170 1.85843 D18 -1.04812 -0.00097 -0.00122 -0.00079 -0.00201 -1.05013 D19 -0.31129 0.00023 -0.00065 0.00049 -0.00016 -0.31145 D20 0.02054 -0.00010 -0.00064 0.00079 0.00015 0.02069 D21 -2.37386 0.00005 -0.00020 0.00062 0.00042 -2.37344 D22 2.10652 -0.00041 0.00062 -0.00102 -0.00041 2.10611 D23 -2.00940 -0.00009 0.00072 -0.00093 -0.00021 -2.00961 D24 1.11442 0.00080 -0.00073 0.00148 0.00075 1.11517 D25 3.00066 -0.00091 -0.00089 0.00170 0.00081 3.00147 D26 -0.48868 0.00200 -0.00093 0.00166 0.00073 -0.48795 D27 1.00708 0.00041 0.00081 0.00218 0.00299 1.01007 D28 0.09637 -0.00167 0.00030 0.00008 0.00038 0.09675 D29 2.89022 0.00124 0.00025 0.00004 0.00030 2.89052 D30 -1.89720 -0.00035 0.00200 0.00056 0.00256 -1.89464 D31 2.28313 -0.00169 -0.00192 0.00081 -0.00111 2.28203 D32 -1.20620 0.00121 -0.00197 0.00078 -0.00119 -1.20739 D33 0.28956 -0.00038 -0.00022 0.00129 0.00107 0.29063 D34 -2.78301 0.00012 0.00006 0.00095 0.00101 -2.78201 D35 -1.74656 -0.00048 0.00027 0.00058 0.00085 -1.74571 D36 -2.19595 -0.00050 0.00034 -0.00073 -0.00039 -2.19634 D37 1.35663 0.00041 0.00031 0.00047 0.00078 1.35740 D38 2.39308 -0.00018 0.00051 0.00010 0.00062 2.39370 D39 1.94369 -0.00020 0.00059 -0.00121 -0.00062 1.94308 D40 -2.30644 0.00006 -0.00079 0.00009 -0.00070 -2.30714 D41 -2.85235 0.00032 -0.00082 0.00019 -0.00063 -2.85298 D42 -0.87890 -0.00037 -0.00038 -0.00119 -0.00157 -0.88047 D43 -3.08579 0.00042 -0.00013 -0.00101 -0.00115 -3.08694 D44 2.04004 -0.00002 -0.00061 -0.00019 -0.00080 2.03924 D45 1.49413 0.00024 -0.00064 -0.00008 -0.00072 1.49340 D46 -2.81561 -0.00046 -0.00021 -0.00146 -0.00167 -2.81727 D47 1.26068 0.00033 0.00004 -0.00128 -0.00125 1.25944 D48 -3.06851 0.00019 -0.00076 0.00136 0.00060 -3.06791 D49 2.66876 0.00045 -0.00079 0.00146 0.00068 2.66944 D50 -1.64097 -0.00024 -0.00035 0.00008 -0.00027 -1.64124 D51 2.43532 0.00055 -0.00011 0.00026 0.00015 2.43547 D52 1.97260 -0.00072 -0.00019 0.00088 0.00069 1.97329 D53 0.03363 -0.00011 -0.00083 0.00142 0.00058 0.03421 D54 -0.40014 0.00009 -0.00078 0.00085 0.00007 -0.40006 D55 0.38133 -0.00032 -0.00063 0.00099 0.00036 0.38169 D56 1.72530 -0.00070 -0.00182 0.00077 -0.00105 1.72425 D57 -1.67665 0.00030 -0.00126 0.00121 -0.00004 -1.67669 D58 0.00916 0.00005 -0.00131 0.00222 0.00091 0.01007 D59 -0.42460 0.00025 -0.00126 0.00166 0.00040 -0.42421 D60 0.35687 -0.00016 -0.00111 0.00179 0.00069 0.35755 D61 1.70083 -0.00054 -0.00230 0.00157 -0.00073 1.70010 D62 -1.70111 0.00046 -0.00173 0.00201 0.00028 -1.70083 D63 0.47284 -0.00051 -0.00099 0.00095 -0.00004 0.47280 D64 0.03907 -0.00031 -0.00094 0.00039 -0.00055 0.03852 D65 0.82054 -0.00072 -0.00079 0.00052 -0.00026 0.82028 D66 2.16451 -0.00109 -0.00198 0.00031 -0.00168 2.16283 D67 -1.23744 -0.00009 -0.00142 0.00075 -0.00067 -1.23810 D68 -1.73562 0.00097 -0.00039 0.00061 0.00022 -1.73540 D69 -2.16939 0.00117 -0.00034 0.00005 -0.00029 -2.16968 D70 -1.38791 0.00076 -0.00019 0.00018 -0.00001 -1.38792 D71 -0.04395 0.00038 -0.00138 -0.00004 -0.00142 -0.04537 D72 2.83729 0.00138 -0.00082 0.00041 -0.00041 2.83688 D73 1.76505 -0.00079 0.00001 0.00015 0.00016 1.76520 D74 1.33128 -0.00058 0.00006 -0.00041 -0.00035 1.33093 D75 2.11275 -0.00099 0.00021 -0.00028 -0.00007 2.11268 D76 -2.82647 -0.00137 -0.00098 -0.00050 -0.00148 -2.82795 D77 0.05477 -0.00037 -0.00042 -0.00005 -0.00047 0.05430 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.004502 0.001800 NO RMS Displacement 0.000932 0.001200 YES Predicted change in Energy=-1.481964D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300492 1.319641 0.076178 2 1 0 -0.687110 0.631044 0.796007 3 1 0 -0.885517 2.207982 -0.071031 4 6 0 0.961421 1.241681 -0.381617 5 1 0 1.363960 2.062800 -0.946088 6 6 0 1.704382 0.027278 -0.370938 7 1 0 2.618203 -0.000727 -0.935360 8 6 0 1.177606 -1.125814 0.086060 9 1 0 1.706888 -2.052789 -0.032663 10 1 0 0.410922 -1.134171 0.830781 11 6 0 -0.541806 -1.424525 -1.294755 12 1 0 0.150885 -1.630707 -2.083998 13 1 0 -0.816738 -2.266447 -0.688602 14 6 0 -1.310672 -0.318159 -1.325157 15 1 0 -1.220282 0.399748 -2.112955 16 1 0 -2.185492 -0.231833 -0.710068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068547 0.000000 3 H 1.073813 1.810485 0.000000 4 C 1.344648 2.115970 2.107458 0.000000 5 H 2.089907 3.048230 2.418046 1.074664 0.000000 6 C 2.426856 2.728649 3.398968 1.423685 2.142437 7 H 3.359369 3.784424 4.231018 2.143627 2.414827 8 C 2.857467 2.658522 3.923690 2.422909 3.356682 9 H 3.926156 3.690648 4.987605 3.395735 4.229659 10 H 2.663968 2.079151 3.696486 2.723532 3.779705 11 C 3.077034 2.935603 3.848473 3.194083 3.989355 12 H 3.684380 3.756619 4.456646 3.435940 4.050727 13 H 3.702894 3.258270 4.517371 3.945004 4.854290 14 C 2.380460 2.406066 2.852188 2.913035 3.600877 15 H 2.546473 2.966452 2.747950 2.909676 3.287192 16 H 2.564855 2.293026 2.837429 3.490299 4.233162 6 7 8 9 10 6 C 0.000000 7 H 1.074443 0.000000 8 C 1.347576 2.093906 0.000000 9 H 2.107395 2.419982 1.074019 0.000000 10 H 2.113322 3.045659 1.068870 1.808016 0.000000 11 C 2.829580 3.484540 2.225366 2.654094 2.347317 12 H 2.845495 3.172359 2.453207 2.609075 2.968181 13 H 3.423176 4.122281 2.424574 2.616218 2.257814 14 C 3.181258 3.960904 2.972434 3.712835 2.877122 15 H 3.424473 4.034982 3.593449 4.348664 3.698556 16 H 3.913217 4.814526 3.569797 4.350331 3.151158 11 12 13 14 15 11 C 0.000000 12 H 1.070157 0.000000 13 H 1.073239 1.813171 0.000000 14 C 1.347637 2.105889 2.108317 0.000000 15 H 2.111340 2.450242 3.049628 1.069667 0.000000 16 H 2.113310 3.050113 2.452265 1.072892 1.816210 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 0.733670 1.363568 0.483665 2 1 0 0.275370 1.058464 1.399452 3 1 0 0.841170 2.424101 0.354101 4 6 0 1.402234 0.501848 -0.302808 5 1 0 2.008811 0.886821 -1.102034 6 6 0 1.150663 -0.899352 -0.287660 7 1 0 1.573113 -1.488281 -1.080835 8 6 0 0.210617 -1.445509 0.508572 9 1 0 -0.051074 -2.482702 0.412302 10 1 0 -0.071173 -0.991309 1.434196 11 6 0 -1.643460 -0.457239 -0.224895 12 1 0 -1.564275 -1.021217 -1.130927 13 1 0 -2.160506 -0.944236 0.579679 14 6 0 -1.485122 0.881050 -0.230991 15 1 0 -1.236845 1.407048 -1.128695 16 1 0 -1.826200 1.485122 0.587459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4124651 3.5089847 2.2953973 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5543815328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.606480210 A.U. after 10 cycles Convg = 0.2265D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005787423 0.009272552 0.007936020 2 1 0.000037672 0.000047461 -0.000035671 3 1 -0.000041440 -0.000021721 -0.000003512 4 6 0.000005605 -0.000037884 0.000047242 5 1 -0.000037622 -0.000001143 -0.000000949 6 6 0.000028515 0.000089145 -0.000004646 7 1 -0.000010159 -0.000023730 -0.000003965 8 6 0.018176591 0.003227542 0.014618894 9 1 -0.000010700 -0.000084923 -0.000005540 10 1 -0.000011703 0.000001810 0.000007384 11 6 -0.018232130 -0.003122849 -0.014664685 12 1 -0.000012307 0.000019791 0.000039246 13 1 -0.000002151 -0.000021615 -0.000008592 14 6 -0.005701133 -0.009359151 -0.007908165 15 1 0.000007757 0.000026915 -0.000008136 16 1 0.000015783 -0.000012200 -0.000004925 ------------------------------------------------------------------- Cartesian Forces: Max 0.018232130 RMS 0.005546878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005773454 RMS 0.001068776 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.30D-06 DEPred=-1.48D-06 R= 8.81D-01 SS= 1.41D+00 RLast= 1.58D-02 DXNew= 2.4000D+00 4.7510D-02 Trust test= 8.81D-01 RLast= 1.58D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00253 0.00498 0.00690 0.00778 0.00996 Eigenvalues --- 0.01227 0.01380 0.01437 0.01495 0.01723 Eigenvalues --- 0.01777 0.01883 0.02110 0.02172 0.02364 Eigenvalues --- 0.02529 0.02806 0.03446 0.04523 0.05377 Eigenvalues --- 0.06068 0.06265 0.07683 0.08825 0.09289 Eigenvalues --- 0.11495 0.23942 0.24433 0.25226 0.25808 Eigenvalues --- 0.27349 0.28927 0.29872 0.32441 0.33013 Eigenvalues --- 0.34082 0.35993 0.41276 0.45764 0.47193 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.14500216D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80902 0.16507 0.03795 -0.02504 0.01300 Iteration 1 RMS(Cart)= 0.00036605 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000424 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.01926 0.00009 0.00000 -0.00016 -0.00017 2.01910 R2 2.02921 0.00001 0.00001 -0.00003 -0.00002 2.02920 R3 2.54102 -0.00032 0.00001 -0.00010 -0.00010 2.54092 R4 4.49842 0.00414 0.00000 0.00000 0.00000 4.49842 R5 4.81214 0.00233 -0.00002 -0.00096 -0.00098 4.81115 R6 4.84687 0.00234 0.00012 0.00041 0.00053 4.84740 R7 4.54681 0.00224 0.00077 0.00001 0.00078 4.54758 R8 2.03082 -0.00001 -0.00001 -0.00003 -0.00004 2.03078 R9 2.69037 0.00092 -0.00010 0.00011 0.00001 2.69039 R10 5.50484 0.00178 -0.00020 0.00010 -0.00009 5.50475 R11 5.49849 0.00050 -0.00063 -0.00013 -0.00076 5.49773 R12 2.03040 -0.00001 0.00001 -0.00006 -0.00005 2.03035 R13 2.54655 -0.00101 0.00015 -0.00011 0.00005 2.54659 R14 5.34713 0.00233 -0.00005 0.00012 0.00007 5.34720 R15 5.37721 0.00067 -0.00049 -0.00024 -0.00073 5.37648 R16 6.01171 0.00153 -0.00026 0.00023 -0.00002 6.01168 R17 2.02960 -0.00151 0.00008 0.00010 0.00019 2.02979 R18 2.01987 -0.00001 0.00005 -0.00006 -0.00001 2.01986 R19 4.20533 0.00577 0.00000 0.00000 0.00000 4.20533 R20 4.63589 0.00295 -0.00061 0.00056 -0.00005 4.63584 R21 4.58178 0.00339 0.00041 -0.00042 -0.00001 4.58177 R22 5.01551 0.00324 -0.00054 -0.00031 -0.00085 5.01466 R23 4.43579 0.00334 0.00001 0.00039 0.00039 4.43617 R24 2.02230 -0.00106 -0.00012 0.00006 -0.00007 2.02223 R25 2.02813 -0.00095 -0.00001 0.00003 0.00002 2.02815 R26 2.54666 -0.00155 -0.00003 -0.00016 -0.00019 2.54648 R27 2.02138 -0.00064 -0.00002 0.00002 0.00000 2.02138 R28 2.02747 -0.00060 -0.00007 0.00005 -0.00002 2.02745 A1 2.01346 0.00019 -0.00016 0.00005 -0.00011 2.01335 A2 2.13122 -0.00030 -0.00001 -0.00017 -0.00019 2.13103 A3 1.78814 -0.00112 0.00043 0.00004 0.00048 1.78862 A4 1.10491 -0.00049 0.00052 -0.00015 0.00037 1.10528 A5 2.10898 0.00048 0.00022 0.00015 0.00038 2.10936 A6 1.83100 0.00014 -0.00053 -0.00025 -0.00077 1.83023 A7 1.55500 0.00044 -0.00034 -0.00049 -0.00083 1.55417 A8 1.62882 0.00029 -0.00063 0.00000 -0.00062 1.62820 A9 2.15349 -0.00122 -0.00010 0.00000 -0.00009 2.15340 A10 0.72650 -0.00059 -0.00001 0.00004 0.00003 0.72653 A11 2.07836 -0.00048 -0.00014 -0.00001 -0.00016 2.07820 A12 2.13726 0.00063 -0.00013 0.00002 -0.00011 2.13715 A13 2.04904 -0.00006 0.00019 -0.00002 0.00018 2.04922 A14 2.13077 -0.00019 -0.00060 0.00000 -0.00060 2.13017 A15 1.76135 0.00001 -0.00062 0.00000 -0.00062 1.76073 A16 1.72029 -0.00028 -0.00007 0.00031 0.00025 1.72054 A17 2.05120 0.00000 0.00005 0.00012 0.00017 2.05137 A18 2.12756 0.00073 0.00001 -0.00023 -0.00022 2.12734 A19 1.59174 -0.00027 0.00003 -0.00009 -0.00006 1.59168 A20 1.77991 -0.00030 0.00013 -0.00036 -0.00023 1.77968 A21 2.08095 -0.00058 -0.00013 0.00009 -0.00005 2.08090 A22 2.08320 -0.00028 -0.00040 -0.00010 -0.00049 2.08270 A23 1.70408 0.00002 -0.00039 -0.00010 -0.00050 1.70359 A24 2.27270 -0.00045 -0.00045 0.00024 -0.00021 2.27249 A25 1.20073 0.00108 0.00008 -0.00035 -0.00027 1.20046 A26 0.70552 -0.00053 0.00004 -0.00004 0.00000 0.70552 A27 2.10412 0.00113 0.00017 0.00021 0.00039 2.10451 A28 2.12159 0.00002 0.00008 -0.00019 -0.00012 2.12147 A29 2.23412 -0.00169 -0.00013 0.00020 0.00008 2.23420 A30 2.00838 -0.00027 -0.00011 -0.00007 -0.00018 2.00820 A31 1.50158 -0.00026 -0.00039 0.00024 -0.00015 1.50143 A32 1.53479 -0.00056 -0.00024 -0.00071 -0.00095 1.53384 A33 1.89074 -0.00152 0.00000 0.00027 0.00028 1.89101 A34 1.19063 -0.00050 -0.00008 0.00065 0.00056 1.19119 A35 0.76164 -0.00106 0.00000 -0.00001 -0.00001 0.76163 A36 0.78644 -0.00062 0.00012 0.00006 0.00018 0.78662 A37 0.82126 -0.00067 0.00006 -0.00012 -0.00005 0.82121 A38 2.00585 -0.00107 0.00026 -0.00022 0.00004 2.00588 A39 1.92262 -0.00004 0.00000 -0.00032 -0.00032 1.92231 A40 0.72996 -0.00089 0.00006 0.00001 0.00007 0.73003 A41 1.32501 -0.00056 -0.00037 0.00064 0.00027 1.32528 A42 1.33129 -0.00067 0.00023 -0.00070 -0.00047 1.33082 A43 2.33014 -0.00057 0.00009 -0.00022 -0.00013 2.33001 A44 2.01411 -0.00143 -0.00031 0.00035 0.00005 2.01416 A45 1.25517 -0.00040 0.00010 0.00028 0.00039 1.25555 A46 1.72181 0.00026 0.00009 -0.00073 -0.00064 1.72117 A47 2.01663 -0.00043 0.00004 -0.00006 -0.00003 2.01660 A48 2.10694 0.00035 0.00009 -0.00006 0.00004 2.10698 A49 2.10669 0.00065 -0.00011 0.00021 0.00010 2.10680 A50 0.85863 -0.00005 -0.00002 -0.00003 -0.00004 0.85859 A51 1.88541 0.00040 -0.00006 0.00021 0.00016 1.88557 A52 0.79689 -0.00044 -0.00001 -0.00011 -0.00012 0.79677 A53 0.98496 -0.00023 -0.00007 -0.00011 -0.00018 0.98478 A54 1.72756 0.00050 -0.00020 0.00046 0.00026 1.72783 A55 1.94186 -0.00089 0.00000 -0.00061 -0.00061 1.94125 A56 1.23890 -0.00040 0.00024 0.00003 0.00027 1.23916 A57 1.55809 0.00039 0.00007 -0.00004 0.00004 1.55813 A58 1.99018 -0.00081 0.00013 0.00011 0.00025 1.99043 A59 1.63879 -0.00048 -0.00027 0.00022 -0.00005 1.63874 A60 2.20444 -0.00062 0.00021 -0.00022 -0.00001 2.20443 A61 2.11694 -0.00011 -0.00004 0.00009 0.00006 2.11700 A62 2.11569 0.00027 -0.00005 0.00000 -0.00005 2.11564 A63 2.02320 0.00004 0.00008 -0.00007 0.00000 2.02320 D1 -2.92779 -0.00109 -0.00025 0.00005 -0.00019 -2.92799 D2 0.42489 -0.00157 0.00019 0.00007 0.00026 0.42515 D3 -0.05694 0.00058 -0.00003 0.00018 0.00015 -0.05679 D4 -2.98744 0.00011 0.00041 0.00020 0.00060 -2.98684 D5 2.00804 0.00031 -0.00086 0.00034 -0.00053 2.00751 D6 -0.92247 -0.00017 -0.00041 0.00036 -0.00007 -0.92254 D7 2.62431 0.00012 0.00012 0.00011 0.00023 2.62454 D8 3.03283 -0.00008 0.00044 -0.00070 -0.00026 3.03257 D9 2.92326 0.00029 -0.00035 0.00020 -0.00014 2.92312 D10 0.01470 -0.00038 0.00004 0.00033 0.00036 0.01506 D11 0.75338 0.00080 0.00009 0.00033 0.00042 0.75380 D12 1.08552 0.00045 0.00003 0.00049 0.00052 1.08605 D13 -0.01059 -0.00013 0.00013 0.00022 0.00035 -0.01024 D14 -2.91915 -0.00079 0.00051 0.00034 0.00085 -2.91830 D15 -2.18047 0.00038 0.00056 0.00035 0.00091 -2.17956 D16 -1.84833 0.00004 0.00050 0.00051 0.00101 -1.84732 D17 1.85843 -0.00030 -0.00057 0.00040 -0.00017 1.85826 D18 -1.05013 -0.00097 -0.00019 0.00053 0.00033 -1.04980 D19 -0.31145 0.00020 -0.00014 0.00053 0.00039 -0.31106 D20 0.02069 -0.00014 -0.00020 0.00069 0.00049 0.02118 D21 -2.37344 0.00008 -0.00013 -0.00005 -0.00018 -2.37362 D22 2.10611 -0.00034 0.00022 -0.00076 -0.00054 2.10557 D23 -2.00961 -0.00005 0.00026 -0.00075 -0.00051 -2.01012 D24 1.11517 0.00079 -0.00033 0.00075 0.00042 1.11559 D25 3.00147 -0.00093 -0.00034 -0.00003 -0.00037 3.00110 D26 -0.48795 0.00202 0.00010 -0.00019 -0.00008 -0.48803 D27 1.01007 0.00039 -0.00004 0.00068 0.00065 1.01072 D28 0.09675 -0.00168 0.00002 0.00009 0.00012 0.09687 D29 2.89052 0.00127 0.00046 -0.00006 0.00040 2.89092 D30 -1.89464 -0.00036 0.00032 0.00081 0.00113 -1.89351 D31 2.28203 -0.00171 -0.00045 0.00022 -0.00023 2.28179 D32 -1.20739 0.00124 -0.00001 0.00006 0.00005 -1.20734 D33 0.29063 -0.00039 -0.00015 0.00093 0.00078 0.29142 D34 -2.78201 0.00014 -0.00001 0.00023 0.00022 -2.78179 D35 -1.74571 -0.00048 -0.00002 0.00028 0.00026 -1.74545 D36 -2.19634 -0.00046 0.00026 -0.00101 -0.00074 -2.19708 D37 1.35740 0.00043 0.00006 0.00019 0.00024 1.35765 D38 2.39370 -0.00019 0.00005 0.00024 0.00029 2.39399 D39 1.94308 -0.00017 0.00032 -0.00105 -0.00072 1.94236 D40 -2.30714 0.00008 -0.00031 -0.00004 -0.00035 -2.30749 D41 -2.85298 0.00035 -0.00029 -0.00005 -0.00034 -2.85332 D42 -0.88047 -0.00035 -0.00009 -0.00092 -0.00101 -0.88148 D43 -3.08694 0.00044 -0.00004 -0.00090 -0.00095 -3.08790 D44 2.03924 -0.00002 -0.00023 0.00013 -0.00010 2.03914 D45 1.49340 0.00025 -0.00020 0.00012 -0.00009 1.49332 D46 -2.81727 -0.00045 -0.00001 -0.00076 -0.00076 -2.81803 D47 1.25944 0.00034 0.00004 -0.00074 -0.00070 1.25874 D48 -3.06791 0.00016 -0.00042 0.00097 0.00056 -3.06735 D49 2.66944 0.00043 -0.00040 0.00096 0.00057 2.67001 D50 -1.64124 -0.00027 -0.00020 0.00009 -0.00010 -1.64134 D51 2.43547 0.00052 -0.00015 0.00011 -0.00004 2.43543 D52 1.97329 -0.00074 -0.00017 0.00095 0.00078 1.97407 D53 0.03421 -0.00009 -0.00027 0.00095 0.00068 0.03490 D54 -0.40006 0.00014 -0.00015 0.00086 0.00071 -0.39935 D55 0.38169 -0.00031 -0.00011 0.00067 0.00055 0.38225 D56 1.72425 -0.00066 -0.00032 0.00049 0.00017 1.72441 D57 -1.67669 0.00032 -0.00031 0.00056 0.00024 -1.67645 D58 0.01007 0.00004 -0.00036 0.00161 0.00125 0.01132 D59 -0.42421 0.00028 -0.00024 0.00152 0.00128 -0.42293 D60 0.35755 -0.00017 -0.00020 0.00132 0.00112 0.35867 D61 1.70010 -0.00053 -0.00041 0.00115 0.00073 1.70084 D62 -1.70083 0.00046 -0.00040 0.00121 0.00081 -1.70002 D63 0.47280 -0.00045 -0.00021 0.00064 0.00043 0.47323 D64 0.03852 -0.00021 -0.00009 0.00055 0.00046 0.03898 D65 0.82028 -0.00066 -0.00005 0.00035 0.00030 0.82058 D66 2.16283 -0.00102 -0.00026 0.00018 -0.00009 2.16275 D67 -1.23810 -0.00003 -0.00025 0.00024 -0.00001 -1.23811 D68 -1.73540 0.00100 0.00006 0.00083 0.00089 -1.73451 D69 -2.16968 0.00123 0.00018 0.00074 0.00092 -2.16876 D70 -1.38792 0.00079 0.00022 0.00054 0.00076 -1.38716 D71 -0.04537 0.00043 0.00001 0.00037 0.00037 -0.04500 D72 2.83688 0.00141 0.00002 0.00043 0.00045 2.83733 D73 1.76520 -0.00077 -0.00003 0.00055 0.00051 1.76572 D74 1.33093 -0.00053 0.00008 0.00046 0.00054 1.33147 D75 2.11268 -0.00098 0.00012 0.00026 0.00038 2.11307 D76 -2.82795 -0.00134 -0.00009 0.00008 0.00000 -2.82795 D77 0.05430 -0.00035 -0.00008 0.00015 0.00007 0.05437 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001613 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-1.499066D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0685 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0738 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3446 -DE/DX = -0.0003 ! ! R4 R(1,14) 2.3805 -DE/DX = 0.0041 ! ! R5 R(1,15) 2.5465 -DE/DX = 0.0023 ! ! R6 R(1,16) 2.5649 -DE/DX = 0.0023 ! ! R7 R(2,14) 2.4061 -DE/DX = 0.0022 ! ! R8 R(4,5) 1.0747 -DE/DX = 0.0 ! ! R9 R(4,6) 1.4237 -DE/DX = 0.0009 ! ! R10 R(4,14) 2.913 -DE/DX = 0.0018 ! ! R11 R(4,15) 2.9097 -DE/DX = 0.0005 ! ! R12 R(6,7) 1.0744 -DE/DX = 0.0 ! ! R13 R(6,8) 1.3476 -DE/DX = -0.001 ! ! R14 R(6,11) 2.8296 -DE/DX = 0.0023 ! ! R15 R(6,12) 2.8455 -DE/DX = 0.0007 ! ! R16 R(6,14) 3.1813 -DE/DX = 0.0015 ! ! R17 R(8,9) 1.074 -DE/DX = -0.0015 ! ! R18 R(8,10) 1.0689 -DE/DX = 0.0 ! ! R19 R(8,11) 2.2254 -DE/DX = 0.0058 ! ! R20 R(8,12) 2.4532 -DE/DX = 0.0029 ! ! R21 R(8,13) 2.4246 -DE/DX = 0.0034 ! ! R22 R(9,11) 2.6541 -DE/DX = 0.0032 ! ! R23 R(10,11) 2.3473 -DE/DX = 0.0033 ! ! R24 R(11,12) 1.0702 -DE/DX = -0.0011 ! ! R25 R(11,13) 1.0732 -DE/DX = -0.001 ! ! R26 R(11,14) 1.3476 -DE/DX = -0.0016 ! ! R27 R(14,15) 1.0697 -DE/DX = -0.0006 ! ! R28 R(14,16) 1.0729 -DE/DX = -0.0006 ! ! A1 A(2,1,3) 115.3627 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 122.1097 -DE/DX = -0.0003 ! ! A3 A(2,1,15) 102.453 -DE/DX = -0.0011 ! ! A4 A(2,1,16) 63.3066 -DE/DX = -0.0005 ! ! A5 A(3,1,4) 120.8358 -DE/DX = 0.0005 ! ! A6 A(3,1,14) 104.9088 -DE/DX = 0.0001 ! ! A7 A(3,1,15) 89.0951 -DE/DX = 0.0004 ! ! A8 A(3,1,16) 93.3246 -DE/DX = 0.0003 ! ! A9 A(4,1,16) 123.3861 -DE/DX = -0.0012 ! ! A10 A(15,1,16) 41.6254 -DE/DX = -0.0006 ! ! A11 A(1,4,5) 119.0814 -DE/DX = -0.0005 ! ! A12 A(1,4,6) 122.4558 -DE/DX = 0.0006 ! ! A13 A(5,4,6) 117.4013 -DE/DX = -0.0001 ! ! A14 A(5,4,14) 122.084 -DE/DX = -0.0002 ! ! A15 A(5,4,15) 100.9181 -DE/DX = 0.0 ! ! A16 A(6,4,15) 98.5653 -DE/DX = -0.0003 ! ! A17 A(4,6,7) 117.5251 -DE/DX = 0.0 ! ! A18 A(4,6,8) 121.9001 -DE/DX = 0.0007 ! ! A19 A(4,6,11) 91.2002 -DE/DX = -0.0003 ! ! A20 A(4,6,12) 101.9814 -DE/DX = -0.0003 ! ! A21 A(7,6,8) 119.2298 -DE/DX = -0.0006 ! ! A22 A(7,6,11) 119.3584 -DE/DX = -0.0003 ! ! A23 A(7,6,12) 97.6368 -DE/DX = 0.0 ! ! A24 A(7,6,14) 130.2162 -DE/DX = -0.0005 ! ! A25 A(8,6,14) 68.7968 -DE/DX = 0.0011 ! ! A26 A(12,6,14) 40.4234 -DE/DX = -0.0005 ! ! A27 A(6,8,9) 120.5573 -DE/DX = 0.0011 ! ! A28 A(6,8,10) 121.5581 -DE/DX = 0.0 ! ! A29 A(6,8,13) 128.0058 -DE/DX = -0.0017 ! ! A30 A(9,8,10) 115.0716 -DE/DX = -0.0003 ! ! A31 A(9,8,12) 86.034 -DE/DX = -0.0003 ! ! A32 A(9,8,13) 87.937 -DE/DX = -0.0006 ! ! A33 A(10,8,12) 108.3313 -DE/DX = -0.0015 ! ! A34 A(10,8,13) 68.2182 -DE/DX = -0.0005 ! ! A35 A(12,8,13) 43.6386 -DE/DX = -0.0011 ! ! A36 A(6,11,9) 45.0597 -DE/DX = -0.0006 ! ! A37 A(6,11,10) 47.0546 -DE/DX = -0.0007 ! ! A38 A(6,11,13) 114.9265 -DE/DX = -0.0011 ! ! A39 A(8,11,14) 110.1582 -DE/DX = 0.0 ! ! A40 A(9,11,10) 41.8237 -DE/DX = -0.0009 ! ! A41 A(9,11,12) 75.9177 -DE/DX = -0.0006 ! ! A42 A(9,11,13) 76.2772 -DE/DX = -0.0007 ! ! A43 A(9,11,14) 133.5073 -DE/DX = -0.0006 ! ! A44 A(10,11,12) 115.4 -DE/DX = -0.0014 ! ! A45 A(10,11,13) 71.9158 -DE/DX = -0.0004 ! ! A46 A(10,11,14) 98.6526 -DE/DX = 0.0003 ! ! A47 A(12,11,13) 115.5442 -DE/DX = -0.0004 ! ! A48 A(12,11,14) 120.7189 -DE/DX = 0.0003 ! ! A49 A(13,11,14) 120.7046 -DE/DX = 0.0006 ! ! A50 A(1,14,6) 49.1958 -DE/DX = 0.0 ! ! A51 A(1,14,11) 108.026 -DE/DX = 0.0004 ! ! A52 A(2,14,4) 45.6584 -DE/DX = -0.0004 ! ! A53 A(2,14,6) 56.4343 -DE/DX = -0.0002 ! ! A54 A(2,14,11) 98.9822 -DE/DX = 0.0005 ! ! A55 A(2,14,15) 111.2606 -DE/DX = -0.0009 ! ! A56 A(2,14,16) 70.9835 -DE/DX = -0.0004 ! ! A57 A(4,14,11) 89.2722 -DE/DX = 0.0004 ! ! A58 A(4,14,16) 114.0292 -DE/DX = -0.0008 ! ! A59 A(6,14,15) 93.896 -DE/DX = -0.0005 ! ! A60 A(6,14,16) 126.3053 -DE/DX = -0.0006 ! ! A61 A(11,14,15) 121.2918 -DE/DX = -0.0001 ! ! A62 A(11,14,16) 121.2198 -DE/DX = 0.0003 ! ! A63 A(15,14,16) 115.9209 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -167.7503 -DE/DX = -0.0011 ! ! D2 D(2,1,4,6) 24.3442 -DE/DX = -0.0016 ! ! D3 D(3,1,4,5) -3.2622 -DE/DX = 0.0006 ! ! D4 D(3,1,4,6) -171.1677 -DE/DX = 0.0001 ! ! D5 D(16,1,4,5) 115.0521 -DE/DX = 0.0003 ! ! D6 D(16,1,4,6) -52.8535 -DE/DX = -0.0002 ! ! D7 D(3,1,14,6) 150.3618 -DE/DX = 0.0001 ! ! D8 D(3,1,14,11) 173.7683 -DE/DX = -0.0001 ! ! D9 D(1,4,6,7) 167.4907 -DE/DX = 0.0003 ! ! D10 D(1,4,6,8) 0.8422 -DE/DX = -0.0004 ! ! D11 D(1,4,6,11) 43.1656 -DE/DX = 0.0008 ! ! D12 D(1,4,6,12) 62.196 -DE/DX = 0.0005 ! ! D13 D(5,4,6,7) -0.6066 -DE/DX = -0.0001 ! ! D14 D(5,4,6,8) -167.2552 -DE/DX = -0.0008 ! ! D15 D(5,4,6,11) -124.9318 -DE/DX = 0.0004 ! ! D16 D(5,4,6,12) -105.9014 -DE/DX = 0.0 ! ! D17 D(15,4,6,7) 106.4804 -DE/DX = -0.0003 ! ! D18 D(15,4,6,8) -60.1682 -DE/DX = -0.001 ! ! D19 D(15,4,6,11) -17.8448 -DE/DX = 0.0002 ! ! D20 D(15,4,6,12) 1.1856 -DE/DX = -0.0001 ! ! D21 D(5,4,14,2) -135.9882 -DE/DX = 0.0001 ! ! D22 D(5,4,14,11) 120.6715 -DE/DX = -0.0003 ! ! D23 D(5,4,14,16) -115.1422 -DE/DX = -0.0001 ! ! D24 D(14,4,15,1) 63.8948 -DE/DX = 0.0008 ! ! D25 D(4,6,8,9) 171.9716 -DE/DX = -0.0009 ! ! D26 D(4,6,8,10) -27.9574 -DE/DX = 0.002 ! ! D27 D(4,6,8,13) 57.873 -DE/DX = 0.0004 ! ! D28 D(7,6,8,9) 5.5435 -DE/DX = -0.0017 ! ! D29 D(7,6,8,10) 165.6145 -DE/DX = 0.0013 ! ! D30 D(7,6,8,13) -108.5551 -DE/DX = -0.0004 ! ! D31 D(14,6,8,9) 130.7505 -DE/DX = -0.0017 ! ! D32 D(14,6,8,10) -69.1785 -DE/DX = 0.0012 ! ! D33 D(14,6,8,13) 16.652 -DE/DX = -0.0004 ! ! D34 D(4,6,11,9) -159.3973 -DE/DX = 0.0001 ! ! D35 D(4,6,11,10) -100.0221 -DE/DX = -0.0005 ! ! D36 D(4,6,11,13) -125.8408 -DE/DX = -0.0005 ! ! D37 D(7,6,11,9) 77.7735 -DE/DX = 0.0004 ! ! D38 D(7,6,11,10) 137.1487 -DE/DX = -0.0002 ! ! D39 D(7,6,11,13) 111.33 -DE/DX = -0.0002 ! ! D40 D(7,6,14,1) -132.1894 -DE/DX = 0.0001 ! ! D41 D(7,6,14,2) -163.4635 -DE/DX = 0.0003 ! ! D42 D(7,6,14,15) -50.4471 -DE/DX = -0.0004 ! ! D43 D(7,6,14,16) -176.8688 -DE/DX = 0.0004 ! ! D44 D(8,6,14,1) 116.8398 -DE/DX = 0.0 ! ! D45 D(8,6,14,2) 85.5658 -DE/DX = 0.0003 ! ! D46 D(8,6,14,15) -161.4179 -DE/DX = -0.0004 ! ! D47 D(8,6,14,16) 72.1605 -DE/DX = 0.0003 ! ! D48 D(12,6,14,1) -175.7783 -DE/DX = 0.0002 ! ! D49 D(12,6,14,2) 152.9476 -DE/DX = 0.0004 ! ! D50 D(12,6,14,15) -94.036 -DE/DX = -0.0003 ! ! D51 D(12,6,14,16) 139.5424 -DE/DX = 0.0005 ! ! D52 D(11,8,12,6) 113.061 -DE/DX = -0.0007 ! ! D53 D(8,11,14,1) 1.9603 -DE/DX = -0.0001 ! ! D54 D(8,11,14,2) -22.922 -DE/DX = 0.0001 ! ! D55 D(8,11,14,4) 21.8694 -DE/DX = -0.0003 ! ! D56 D(8,11,14,15) 98.792 -DE/DX = -0.0007 ! ! D57 D(8,11,14,16) -96.0673 -DE/DX = 0.0003 ! ! D58 D(9,11,14,1) 0.577 -DE/DX = 0.0 ! ! D59 D(9,11,14,2) -24.3052 -DE/DX = 0.0003 ! ! D60 D(9,11,14,4) 20.4862 -DE/DX = -0.0002 ! ! D61 D(9,11,14,15) 97.4088 -DE/DX = -0.0005 ! ! D62 D(9,11,14,16) -97.4505 -DE/DX = 0.0005 ! ! D63 D(10,11,14,1) 27.0895 -DE/DX = -0.0004 ! ! D64 D(10,11,14,2) 2.2072 -DE/DX = -0.0002 ! ! D65 D(10,11,14,4) 46.9986 -DE/DX = -0.0007 ! ! D66 D(10,11,14,15) 123.9212 -DE/DX = -0.001 ! ! D67 D(10,11,14,16) -70.9381 -DE/DX = 0.0 ! ! D68 D(12,11,14,1) -99.4312 -DE/DX = 0.001 ! ! D69 D(12,11,14,2) -124.3134 -DE/DX = 0.0012 ! ! D70 D(12,11,14,4) -79.522 -DE/DX = 0.0008 ! ! D71 D(12,11,14,15) -2.5994 -DE/DX = 0.0004 ! ! D72 D(12,11,14,16) 162.5413 -DE/DX = 0.0014 ! ! D73 D(13,11,14,1) 101.1387 -DE/DX = -0.0008 ! ! D74 D(13,11,14,2) 76.2565 -DE/DX = -0.0005 ! ! D75 D(13,11,14,4) 121.0478 -DE/DX = -0.001 ! ! D76 D(13,11,14,15) -162.0295 -DE/DX = -0.0013 ! ! D77 D(13,11,14,16) 3.1111 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300492 1.319641 0.076178 2 1 0 -0.687110 0.631044 0.796007 3 1 0 -0.885517 2.207982 -0.071031 4 6 0 0.961421 1.241681 -0.381617 5 1 0 1.363960 2.062800 -0.946088 6 6 0 1.704382 0.027278 -0.370938 7 1 0 2.618203 -0.000727 -0.935360 8 6 0 1.177606 -1.125814 0.086060 9 1 0 1.706888 -2.052789 -0.032663 10 1 0 0.410922 -1.134171 0.830781 11 6 0 -0.541806 -1.424525 -1.294755 12 1 0 0.150885 -1.630707 -2.083998 13 1 0 -0.816738 -2.266447 -0.688602 14 6 0 -1.310672 -0.318159 -1.325157 15 1 0 -1.220282 0.399748 -2.112955 16 1 0 -2.185492 -0.231833 -0.710068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068547 0.000000 3 H 1.073813 1.810485 0.000000 4 C 1.344648 2.115970 2.107458 0.000000 5 H 2.089907 3.048230 2.418046 1.074664 0.000000 6 C 2.426856 2.728649 3.398968 1.423685 2.142437 7 H 3.359369 3.784424 4.231018 2.143627 2.414827 8 C 2.857467 2.658522 3.923690 2.422909 3.356682 9 H 3.926156 3.690648 4.987605 3.395735 4.229659 10 H 2.663968 2.079151 3.696486 2.723532 3.779705 11 C 3.077034 2.935603 3.848473 3.194083 3.989355 12 H 3.684380 3.756619 4.456646 3.435940 4.050727 13 H 3.702894 3.258270 4.517371 3.945004 4.854290 14 C 2.380460 2.406066 2.852188 2.913035 3.600877 15 H 2.546473 2.966452 2.747950 2.909676 3.287192 16 H 2.564855 2.293026 2.837429 3.490299 4.233162 6 7 8 9 10 6 C 0.000000 7 H 1.074443 0.000000 8 C 1.347576 2.093906 0.000000 9 H 2.107395 2.419982 1.074019 0.000000 10 H 2.113322 3.045659 1.068870 1.808016 0.000000 11 C 2.829580 3.484540 2.225366 2.654094 2.347317 12 H 2.845495 3.172359 2.453207 2.609075 2.968181 13 H 3.423176 4.122281 2.424574 2.616218 2.257814 14 C 3.181258 3.960904 2.972434 3.712835 2.877122 15 H 3.424473 4.034982 3.593449 4.348664 3.698556 16 H 3.913217 4.814526 3.569797 4.350331 3.151158 11 12 13 14 15 11 C 0.000000 12 H 1.070157 0.000000 13 H 1.073239 1.813171 0.000000 14 C 1.347637 2.105889 2.108317 0.000000 15 H 2.111340 2.450242 3.049628 1.069667 0.000000 16 H 2.113310 3.050113 2.452265 1.072892 1.816210 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 0.733670 1.363568 0.483665 2 1 0 0.275370 1.058464 1.399452 3 1 0 0.841170 2.424101 0.354101 4 6 0 1.402234 0.501848 -0.302808 5 1 0 2.008811 0.886821 -1.102034 6 6 0 1.150663 -0.899352 -0.287660 7 1 0 1.573113 -1.488281 -1.080835 8 6 0 0.210617 -1.445509 0.508572 9 1 0 -0.051074 -2.482702 0.412302 10 1 0 -0.071173 -0.991309 1.434196 11 6 0 -1.643460 -0.457239 -0.224895 12 1 0 -1.564275 -1.021217 -1.130927 13 1 0 -2.160506 -0.944236 0.579679 14 6 0 -1.485122 0.881050 -0.230991 15 1 0 -1.236845 1.407048 -1.128695 16 1 0 -1.826200 1.485122 0.587459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4124651 3.5089847 2.2953973 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16929 -11.16647 -11.15974 -11.15776 -11.15671 Alpha occ. eigenvalues -- -11.15397 -1.09781 -1.01979 -0.98641 -0.84511 Alpha occ. eigenvalues -- -0.79077 -0.71587 -0.67747 -0.64177 -0.60221 Alpha occ. eigenvalues -- -0.57511 -0.56900 -0.51644 -0.49518 -0.48225 Alpha occ. eigenvalues -- -0.47433 -0.31738 -0.29891 Alpha virt. eigenvalues -- 0.13608 0.18485 0.26559 0.27819 0.31831 Alpha virt. eigenvalues -- 0.32298 0.33010 0.33627 0.35286 0.39390 Alpha virt. eigenvalues -- 0.39835 0.43401 0.44673 0.50725 0.54606 Alpha virt. eigenvalues -- 0.59752 0.67520 0.82816 0.88861 0.92501 Alpha virt. eigenvalues -- 0.96922 0.99943 1.01190 1.03429 1.04775 Alpha virt. eigenvalues -- 1.08435 1.08799 1.10436 1.12087 1.17510 Alpha virt. eigenvalues -- 1.20019 1.30992 1.32291 1.33461 1.34375 Alpha virt. eigenvalues -- 1.37576 1.38583 1.40290 1.42796 1.44057 Alpha virt. eigenvalues -- 1.48036 1.53432 1.59165 1.64921 1.67751 Alpha virt. eigenvalues -- 1.76353 1.86612 1.90989 2.19176 2.27726 Alpha virt. eigenvalues -- 2.71233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.278329 0.402979 0.393539 0.505110 -0.039793 -0.097129 2 H 0.402979 0.459133 -0.023462 -0.053812 0.001973 -0.000260 3 H 0.393539 -0.023462 0.466267 -0.047619 -0.002497 0.003056 4 C 0.505110 -0.053812 -0.047619 5.225123 0.405137 0.384901 5 H -0.039793 0.001973 -0.002497 0.405137 0.450377 -0.037970 6 C -0.097129 -0.000260 0.003056 0.384901 -0.037970 5.233861 7 H 0.002331 0.000054 -0.000045 -0.037980 -0.001282 0.405983 8 C -0.022603 -0.000066 0.000101 -0.099599 0.002369 0.502886 9 H 0.000124 -0.000032 0.000000 0.003226 -0.000044 -0.046999 10 H 0.000312 0.003761 -0.000044 -0.000423 0.000054 -0.053628 11 C -0.010429 -0.003368 0.000210 -0.015579 -0.000014 -0.029163 12 H 0.000456 0.000011 -0.000005 0.000448 0.000004 -0.003818 13 H 0.000708 0.000098 -0.000004 0.000062 0.000000 0.000513 14 C 0.005575 -0.011278 -0.001623 -0.017614 0.000368 -0.020250 15 H -0.004382 0.000356 -0.000172 -0.002322 0.000072 0.000387 16 H -0.006125 -0.001332 -0.000007 0.000320 -0.000002 0.000037 7 8 9 10 11 12 1 C 0.002331 -0.022603 0.000124 0.000312 -0.010429 0.000456 2 H 0.000054 -0.000066 -0.000032 0.003761 -0.003368 0.000011 3 H -0.000045 0.000101 0.000000 -0.000044 0.000210 -0.000005 4 C -0.037980 -0.099599 0.003226 -0.000423 -0.015579 0.000448 5 H -0.001282 0.002369 -0.000044 0.000054 -0.000014 0.000004 6 C 0.405983 0.502886 -0.046999 -0.053628 -0.029163 -0.003818 7 H 0.451468 -0.040183 -0.002570 0.001998 0.000414 0.000126 8 C -0.040183 5.326897 0.391964 0.404451 -0.014611 -0.008550 9 H -0.002570 0.391964 0.466060 -0.023977 -0.003709 -0.000409 10 H 0.001998 0.404451 -0.023977 0.459335 -0.017858 0.000690 11 C 0.000414 -0.014611 -0.003709 -0.017858 5.353849 0.398742 12 H 0.000126 -0.008550 -0.000409 0.000690 0.398742 0.458088 13 H -0.000008 -0.010347 -0.000182 -0.002419 0.395428 -0.024456 14 C -0.000036 -0.017278 0.000434 -0.004942 0.491888 -0.046373 15 H 0.000002 0.000516 -0.000009 0.000002 -0.047169 -0.002294 16 H 0.000000 0.000836 -0.000008 0.000176 -0.051388 0.002211 13 14 15 16 1 C 0.000708 0.005575 -0.004382 -0.006125 2 H 0.000098 -0.011278 0.000356 -0.001332 3 H -0.000004 -0.001623 -0.000172 -0.000007 4 C 0.000062 -0.017614 -0.002322 0.000320 5 H 0.000000 0.000368 0.000072 -0.000002 6 C 0.000513 -0.020250 0.000387 0.000037 7 H -0.000008 -0.000036 0.000002 0.000000 8 C -0.010347 -0.017278 0.000516 0.000836 9 H -0.000182 0.000434 -0.000009 -0.000008 10 H -0.002419 -0.004942 0.000002 0.000176 11 C 0.395428 0.491888 -0.047169 -0.051388 12 H -0.024456 -0.046373 -0.002294 0.002211 13 H 0.476773 -0.050136 0.002187 -0.002251 14 C -0.050136 5.305891 0.398514 0.396126 15 H 0.002187 0.398514 0.457134 -0.023968 16 H -0.002251 0.396126 -0.023968 0.478768 Mulliken atomic charges: 1 1 C -0.408999 2 H 0.225245 3 H 0.212303 4 C -0.249380 5 H 0.221248 6 C -0.242407 7 H 0.219726 8 C -0.416782 9 H 0.216130 10 H 0.232513 11 C -0.447245 12 H 0.225130 13 H 0.214034 14 C -0.429267 15 H 0.221145 16 H 0.206605 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028549 4 C -0.028132 6 C -0.022681 8 C 0.031861 11 C -0.008081 14 C -0.001517 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 606.8881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3971 Y= -0.0242 Z= 0.0691 Tot= 0.4038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0306 YY= -35.8347 ZZ= -37.3821 XY= 1.2982 XZ= -3.5392 YZ= 0.5544 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2814 YY= 2.9144 ZZ= 1.3670 XY= 1.2982 XZ= -3.5392 YZ= 0.5544 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8451 YYY= 0.8707 ZZZ= 0.2084 XYY= -1.9185 XXY= -0.7745 XXZ= -2.2518 XZZ= -1.1321 YZZ= 0.1011 YYZ= -1.1066 XYZ= 0.2128 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.1605 YYYY= -303.7985 ZZZZ= -99.4540 XXXY= 6.4038 XXXZ= -21.8980 YYYX= 6.0818 YYYZ= 2.6474 ZZZX= -5.5332 ZZZY= 0.9625 XXYY= -122.2910 XXZZ= -82.5751 YYZZ= -69.8511 XXYZ= 1.1418 YYXZ= -5.9510 ZZXY= 0.2350 N-N= 2.265543815328D+02 E-N=-9.915113874003D+02 KE= 2.313291702862D+02 1|1|UNPC-CHWS-273|FOpt|RHF|3-21G|C6H10|DF910|13-Mar-2013|0||# opt=(cal cfc,modredundant,noeigen) hf/3-21g geom=connectivity||buta_diels_HF_fr eeze_321G||0,1|C,-0.3004917197,1.319640713,0.0761782845|H,-0.687110000 1,0.6310441293,0.7960073914|H,-0.8855166208,2.207981867,-0.0710314971| C,0.9614213192,1.2416808337,-0.3816165997|H,1.3639597242,2.062800453,- 0.9460875823|C,1.7043815255,0.0272778718,-0.3709382187|H,2.6182033773, -0.0007269739,-0.9353604696|C,1.1776060556,-1.1258136357,0.0860600323| H,1.7068881637,-2.0527888032,-0.032663495|H,0.4109224771,-1.1341710211 ,0.830780573|C,-0.5418055902,-1.4245250213,-1.2947549459|H,0.150884943 8,-1.630707021,-2.0839979018|H,-0.8167383772,-2.2664472849,-0.68860243 13|C,-1.3106716106,-0.3181589226,-1.3251569037|H,-1.2202819897,0.39974 83105,-2.1129554794|H,-2.1854923779,-0.2318333346,-0.7100677168||Versi on=EM64W-G09RevC.01|State=1-A|HF=-231.6064802|RMSD=2.265e-009|RMSF=5.5 47e-003|Dipole=-0.1100388,-0.1112675,-0.0274475|Quadrupole=-0.1501235, 1.3960727,-1.2459492,-1.5284084,-2.9010978,-1.8550397|PG=C01 [X(C6H10) ]||@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 16:03:28 2013.