Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417768/Gau-28563.inp" -scrdir="/scratch/webmo-13362/417768/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28564. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Sep-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- C7H14 (S,S)-1,2-dimethylpentane ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 5 D12 0 H 2 B15 1 A14 5 D13 0 C 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 H 17 B18 1 A17 2 D16 0 H 17 B19 1 A18 2 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.54053 B2 1.54007 B3 1.53617 B4 1.53639 B5 1.53202 B6 1.11415 B7 1.11366 B8 1.11385 B9 1.11786 B10 1.11609 B11 1.11583 B12 1.11621 B13 1.11671 B14 1.11595 B15 1.11574 B16 1.53245 B17 1.11381 B18 1.1137 B19 1.11421 B20 1.11809 A1 106.26879 A2 105.83111 A3 103.99724 A4 112.84727 A5 110.59821 A6 111.19886 A7 111.56128 A8 108.63047 A9 109.47161 A10 112.89715 A11 112.34025 A12 109.88878 A13 111.26161 A14 110.15733 A15 113.12709 A16 111.23974 A17 111.40061 A18 110.72588 A19 108.31651 D1 0.63463 D2 -25.84959 D3 164.46179 D4 59.55279 D5 179.05405 D6 -60.4329 D7 -74.00854 D8 91.14284 D9 -148.26877 D10 122.52857 D11 -117.58103 D12 147.15804 D13 -93.7462 D14 148.96822 D15 178.11335 D16 -61.62244 D17 58.49403 D18 -90.16267 1 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5405 estimate D2E/DX2 ! ! R2 R(1,5) 1.5385 estimate D2E/DX2 ! ! R3 R(1,17) 1.5324 estimate D2E/DX2 ! ! R4 R(1,21) 1.1181 estimate D2E/DX2 ! ! R5 R(2,3) 1.5401 estimate D2E/DX2 ! ! R6 R(2,15) 1.116 estimate D2E/DX2 ! ! R7 R(2,16) 1.1157 estimate D2E/DX2 ! ! R8 R(3,4) 1.5362 estimate D2E/DX2 ! ! R9 R(3,13) 1.1162 estimate D2E/DX2 ! ! R10 R(3,14) 1.1167 estimate D2E/DX2 ! ! R11 R(4,5) 1.5364 estimate D2E/DX2 ! ! R12 R(4,11) 1.1161 estimate D2E/DX2 ! ! R13 R(4,12) 1.1158 estimate D2E/DX2 ! ! R14 R(5,6) 1.532 estimate D2E/DX2 ! ! R15 R(5,10) 1.1179 estimate D2E/DX2 ! ! R16 R(6,7) 1.1142 estimate D2E/DX2 ! ! R17 R(6,8) 1.1137 estimate D2E/DX2 ! ! R18 R(6,9) 1.1139 estimate D2E/DX2 ! ! R19 R(17,18) 1.1138 estimate D2E/DX2 ! ! R20 R(17,19) 1.1137 estimate D2E/DX2 ! ! R21 R(17,20) 1.1142 estimate D2E/DX2 ! ! A1 A(2,1,5) 103.6802 estimate D2E/DX2 ! ! A2 A(2,1,17) 113.1271 estimate D2E/DX2 ! ! A3 A(2,1,21) 108.3165 estimate D2E/DX2 ! ! A4 A(5,1,17) 114.1884 estimate D2E/DX2 ! ! A5 A(5,1,21) 108.3039 estimate D2E/DX2 ! ! A6 A(17,1,21) 108.9356 estimate D2E/DX2 ! ! A7 A(1,2,3) 106.2688 estimate D2E/DX2 ! ! A8 A(1,2,15) 111.2616 estimate D2E/DX2 ! ! A9 A(1,2,16) 110.1573 estimate D2E/DX2 ! ! A10 A(3,2,15) 112.2117 estimate D2E/DX2 ! ! A11 A(3,2,16) 109.4661 estimate D2E/DX2 ! ! A12 A(15,2,16) 107.4849 estimate D2E/DX2 ! ! A13 A(2,3,4) 105.8311 estimate D2E/DX2 ! ! A14 A(2,3,13) 112.3402 estimate D2E/DX2 ! ! A15 A(2,3,14) 109.8888 estimate D2E/DX2 ! ! A16 A(4,3,13) 111.4976 estimate D2E/DX2 ! ! A17 A(4,3,14) 109.5678 estimate D2E/DX2 ! ! A18 A(13,3,14) 107.7061 estimate D2E/DX2 ! ! A19 A(3,4,5) 103.9972 estimate D2E/DX2 ! ! A20 A(3,4,11) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,12) 112.8971 estimate D2E/DX2 ! ! A22 A(5,4,11) 109.5473 estimate D2E/DX2 ! ! A23 A(5,4,12) 112.6496 estimate D2E/DX2 ! ! A24 A(11,4,12) 108.196 estimate D2E/DX2 ! ! A25 A(1,5,4) 102.0669 estimate D2E/DX2 ! ! A26 A(1,5,6) 114.5169 estimate D2E/DX2 ! ! A27 A(1,5,10) 109.0149 estimate D2E/DX2 ! ! A28 A(4,5,6) 112.8473 estimate D2E/DX2 ! ! A29 A(4,5,10) 108.6305 estimate D2E/DX2 ! ! A30 A(6,5,10) 109.4278 estimate D2E/DX2 ! ! A31 A(5,6,7) 110.5982 estimate D2E/DX2 ! ! A32 A(5,6,8) 111.1989 estimate D2E/DX2 ! ! A33 A(5,6,9) 111.5613 estimate D2E/DX2 ! ! A34 A(7,6,8) 107.6109 estimate D2E/DX2 ! ! A35 A(7,6,9) 107.8067 estimate D2E/DX2 ! ! A36 A(8,6,9) 107.9004 estimate D2E/DX2 ! ! A37 A(1,17,18) 111.2397 estimate D2E/DX2 ! ! A38 A(1,17,19) 111.4006 estimate D2E/DX2 ! ! A39 A(1,17,20) 110.7259 estimate D2E/DX2 ! ! A40 A(18,17,19) 107.7688 estimate D2E/DX2 ! ! A41 A(18,17,20) 107.6165 estimate D2E/DX2 ! ! A42 A(19,17,20) 107.9266 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 24.7385 estimate D2E/DX2 ! ! D2 D(5,1,2,15) 147.158 estimate D2E/DX2 ! ! D3 D(5,1,2,16) -93.7462 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 148.9682 estimate D2E/DX2 ! ! D5 D(17,1,2,15) -88.6123 estimate D2E/DX2 ! ! D6 D(17,1,2,16) 30.4835 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -90.1627 estimate D2E/DX2 ! ! D8 D(21,1,2,15) 32.2568 estimate D2E/DX2 ! ! D9 D(21,1,2,16) 151.3526 estimate D2E/DX2 ! ! D10 D(2,1,5,4) -40.4695 estimate D2E/DX2 ! ! D11 D(2,1,5,6) -162.7385 estimate D2E/DX2 ! ! D12 D(2,1,5,10) 74.3151 estimate D2E/DX2 ! ! D13 D(17,1,5,4) -164.0068 estimate D2E/DX2 ! ! D14 D(17,1,5,6) 73.7242 estimate D2E/DX2 ! ! D15 D(17,1,5,10) -49.2222 estimate D2E/DX2 ! ! D16 D(21,1,5,4) 74.4407 estimate D2E/DX2 ! ! D17 D(21,1,5,6) -47.8283 estimate D2E/DX2 ! ! D18 D(21,1,5,10) -170.7747 estimate D2E/DX2 ! ! D19 D(2,1,17,18) 178.1133 estimate D2E/DX2 ! ! D20 D(2,1,17,19) -61.6224 estimate D2E/DX2 ! ! D21 D(2,1,17,20) 58.494 estimate D2E/DX2 ! ! D22 D(5,1,17,18) -63.6078 estimate D2E/DX2 ! ! D23 D(5,1,17,19) 56.6564 estimate D2E/DX2 ! ! D24 D(5,1,17,20) 176.7729 estimate D2E/DX2 ! ! D25 D(21,1,17,18) 57.5957 estimate D2E/DX2 ! ! D26 D(21,1,17,19) 177.8599 estimate D2E/DX2 ! ! D27 D(21,1,17,20) -62.0236 estimate D2E/DX2 ! ! D28 D(1,2,3,4) 0.6346 estimate D2E/DX2 ! ! D29 D(1,2,3,13) 122.5286 estimate D2E/DX2 ! ! D30 D(1,2,3,14) -117.581 estimate D2E/DX2 ! ! D31 D(15,2,3,4) -121.1814 estimate D2E/DX2 ! ! D32 D(15,2,3,13) 0.7125 estimate D2E/DX2 ! ! D33 D(15,2,3,14) 120.6029 estimate D2E/DX2 ! ! D34 D(16,2,3,4) 119.574 estimate D2E/DX2 ! ! D35 D(16,2,3,13) -118.532 estimate D2E/DX2 ! ! D36 D(16,2,3,14) 1.3584 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -25.8496 estimate D2E/DX2 ! ! D38 D(2,3,4,11) 91.1428 estimate D2E/DX2 ! ! D39 D(2,3,4,12) -148.2688 estimate D2E/DX2 ! ! D40 D(13,3,4,5) -148.2827 estimate D2E/DX2 ! ! D41 D(13,3,4,11) -31.2903 estimate D2E/DX2 ! ! D42 D(13,3,4,12) 89.2981 estimate D2E/DX2 ! ! D43 D(14,3,4,5) 92.5796 estimate D2E/DX2 ! ! D44 D(14,3,4,11) -150.4279 estimate D2E/DX2 ! ! D45 D(14,3,4,12) -29.8395 estimate D2E/DX2 ! ! D46 D(3,4,5,1) 41.058 estimate D2E/DX2 ! ! D47 D(3,4,5,6) 164.4618 estimate D2E/DX2 ! ! D48 D(3,4,5,10) -74.0085 estimate D2E/DX2 ! ! D49 D(11,4,5,1) -75.8814 estimate D2E/DX2 ! ! D50 D(11,4,5,6) 47.5223 estimate D2E/DX2 ! ! D51 D(11,4,5,10) 169.052 estimate D2E/DX2 ! ! D52 D(12,4,5,1) 163.6404 estimate D2E/DX2 ! ! D53 D(12,4,5,6) -72.9559 estimate D2E/DX2 ! ! D54 D(12,4,5,10) 48.5738 estimate D2E/DX2 ! ! D55 D(1,5,6,7) 175.752 estimate D2E/DX2 ! ! D56 D(1,5,6,8) -64.7467 estimate D2E/DX2 ! ! D57 D(1,5,6,9) 55.7663 estimate D2E/DX2 ! ! D58 D(4,5,6,7) 59.5528 estimate D2E/DX2 ! ! D59 D(4,5,6,8) 179.054 estimate D2E/DX2 ! ! D60 D(4,5,6,9) -60.4329 estimate D2E/DX2 ! ! D61 D(10,5,6,7) -61.5246 estimate D2E/DX2 ! ! D62 D(10,5,6,8) 57.9766 estimate D2E/DX2 ! ! D63 D(10,5,6,9) 178.4897 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 126 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540532 3 6 0 1.478406 0.000000 1.971974 4 6 0 2.294699 0.016369 0.670734 5 6 0 1.357674 -0.625567 -0.363862 6 6 0 1.805848 -0.376662 -1.807564 7 1 0 2.826308 -0.790114 -1.978012 8 1 0 1.117988 -0.867350 -2.533041 9 1 0 1.834960 0.711123 -2.045362 10 1 0 1.314647 -1.726064 -0.172386 11 1 0 2.506903 1.072257 0.377938 12 1 0 3.267683 -0.522226 0.761802 13 1 0 1.730170 0.870464 2.623761 14 1 0 1.706887 -0.930765 2.545133 15 1 0 -0.557555 0.877906 1.945206 16 1 0 -0.499530 -0.920605 1.925015 17 6 0 -1.207596 -0.726509 -0.601902 18 1 0 -1.193972 -0.678425 -1.714590 19 1 0 -1.223382 -1.800699 -0.308295 20 1 0 -2.159634 -0.262393 -0.255954 21 1 0 -0.003014 1.061441 -0.351379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540532 0.000000 3 C 2.464623 1.540074 0.000000 4 C 2.390773 2.454070 1.536174 0.000000 5 C 1.538509 2.421019 2.421166 1.536388 0.000000 6 C 2.582682 3.822657 3.812349 2.556444 1.532021 7 H 3.539044 4.581752 4.247766 2.819376 2.188480 8 H 2.901463 4.312330 4.601886 3.525589 2.195733 9 H 2.838359 4.090405 4.095341 2.840989 2.200451 10 H 2.176536 2.764359 2.757607 2.169661 1.117858 11 H 2.752660 2.964106 2.179104 1.116091 2.180276 12 H 3.395705 3.399543 2.222330 1.115830 2.219444 13 H 3.261183 2.219140 1.116207 2.205104 3.361957 14 H 3.202731 2.188381 1.116709 2.180816 2.945734 15 H 2.205768 1.115951 2.217334 3.240660 3.355641 16 H 2.191512 1.115738 2.182190 3.202945 2.962298 17 C 1.532445 2.564396 3.790417 3.799676 2.578267 18 H 2.196736 3.532938 4.603545 4.282912 2.887587 19 H 2.198687 2.856106 3.967594 4.078863 2.836525 20 H 2.190521 2.821388 4.274091 4.558239 3.537654 21 H 1.118093 2.169330 2.952834 2.723301 2.167400 6 7 8 9 10 6 C 0.000000 7 H 1.114152 0.000000 8 H 1.113663 1.797883 0.000000 9 H 1.113854 1.800283 1.800960 0.000000 10 H 2.176228 2.534050 2.519673 3.117474 0.000000 11 H 2.714270 3.020090 3.763636 2.540533 3.091105 12 H 2.959694 2.788038 3.949213 3.384378 2.477152 13 H 4.604094 5.013517 5.476072 4.673016 3.838366 14 H 4.388940 4.661730 5.112599 4.876971 2.858542 15 H 4.609001 5.442836 5.089996 4.655811 3.843175 16 H 4.420722 5.129508 4.742727 4.886335 2.887749 17 C 3.264485 4.262641 3.026132 3.661627 2.746871 18 H 3.016393 4.030449 2.459819 3.348833 3.125557 19 H 3.667687 4.495468 3.361941 4.322049 2.542760 20 H 4.259765 5.301282 4.036570 4.484027 3.770934 21 H 2.731409 3.752233 3.120341 2.523975 3.088438 11 12 13 14 15 11 H 0.000000 12 H 1.807903 0.000000 13 H 2.384902 2.787547 0.000000 14 H 3.057591 2.404840 1.803095 0.000000 15 H 3.447464 4.241846 2.386248 2.959544 0.000000 16 H 3.924741 3.962785 2.944103 2.291927 1.799560 17 C 4.241833 4.682899 4.646040 4.294154 3.079684 18 H 4.597830 5.105221 5.456277 5.159835 4.027568 19 H 4.758132 4.790539 4.945254 4.181544 3.563217 20 H 4.894863 5.528029 4.970583 4.821078 2.951617 21 H 2.613752 3.800609 3.448457 3.909274 2.369705 16 17 18 19 20 16 H 0.000000 17 C 2.631413 0.000000 18 H 3.713169 1.113810 0.000000 19 H 2.507229 1.113705 1.799453 0.000000 20 H 2.818832 1.114208 1.798112 1.801580 0.000000 21 H 3.058921 2.170379 2.510749 3.111752 2.532322 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 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 0.350544 0.701194 0.352093 2 6 0 -1.091703 1.182597 0.104275 3 6 0 -1.939721 -0.085644 -0.106099 4 6 0 -0.969694 -1.267633 0.041470 5 6 0 0.397501 -0.675379 -0.333365 6 6 0 1.569051 -1.562050 0.100656 7 1 0 1.497526 -2.566839 -0.375387 8 1 0 2.544403 -1.115858 -0.199083 9 1 0 1.584451 -1.708530 1.204729 10 1 0 0.431967 -0.529648 -1.441147 11 1 0 -0.951984 -1.603755 1.105598 12 1 0 -1.248954 -2.140520 -0.595051 13 1 0 -2.784380 -0.156542 0.620154 14 1 0 -2.375115 -0.085262 -1.134433 15 1 0 -1.463259 1.802248 0.954761 16 1 0 -1.133623 1.814514 -0.814308 17 6 0 1.409359 1.688906 -0.149628 18 1 0 2.438193 1.326302 0.075301 19 1 0 1.335227 1.839622 -1.250594 20 1 0 1.286784 2.681528 0.341430 21 1 0 0.486736 0.550788 1.451621 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0695292 2.7465170 1.5951414 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.9680162714 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.70D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.183822802 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0111 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.17999 -10.17978 -10.17496 -10.17423 -10.17422 Alpha occ. eigenvalues -- -10.17381 -10.17357 -0.83671 -0.73501 -0.73272 Alpha occ. eigenvalues -- -0.65533 -0.62739 -0.55130 -0.54183 -0.45971 Alpha occ. eigenvalues -- -0.45126 -0.42476 -0.42245 -0.40657 -0.37903 Alpha occ. eigenvalues -- -0.37442 -0.35569 -0.32622 -0.32164 -0.31432 Alpha occ. eigenvalues -- -0.31009 -0.30399 -0.29537 Alpha virt. eigenvalues -- 0.08112 0.09503 0.10622 0.11930 0.14434 Alpha virt. eigenvalues -- 0.15654 0.16474 0.16853 0.17103 0.17771 Alpha virt. eigenvalues -- 0.19083 0.19464 0.19857 0.21940 0.22469 Alpha virt. eigenvalues -- 0.23460 0.25887 0.27686 0.29342 0.30175 Alpha virt. eigenvalues -- 0.33346 0.51397 0.52117 0.52962 0.53767 Alpha virt. eigenvalues -- 0.54461 0.56808 0.61751 0.63965 0.64880 Alpha virt. eigenvalues -- 0.65994 0.66867 0.69395 0.70741 0.73482 Alpha virt. eigenvalues -- 0.76584 0.79446 0.81352 0.83162 0.83967 Alpha virt. eigenvalues -- 0.86001 0.86162 0.86735 0.88042 0.89419 Alpha virt. eigenvalues -- 0.89794 0.90889 0.92390 0.92671 0.93241 Alpha virt. eigenvalues -- 0.94299 0.95556 0.96021 0.96966 0.99646 Alpha virt. eigenvalues -- 1.06388 1.23945 1.28689 1.32887 1.34080 Alpha virt. eigenvalues -- 1.38857 1.58083 1.59301 1.63680 1.70640 Alpha virt. eigenvalues -- 1.74497 1.76330 1.79470 1.82788 1.87472 Alpha virt. eigenvalues -- 1.89408 1.90287 1.92921 1.96903 1.97319 Alpha virt. eigenvalues -- 2.00095 2.01750 2.04361 2.07775 2.09469 Alpha virt. eigenvalues -- 2.15176 2.17437 2.19324 2.22777 2.24786 Alpha virt. eigenvalues -- 2.28584 2.36273 2.36940 2.39944 2.42691 Alpha virt. eigenvalues -- 2.49303 2.54667 2.57390 2.66101 2.70369 Alpha virt. eigenvalues -- 2.75613 2.78037 2.87931 4.14396 4.23531 Alpha virt. eigenvalues -- 4.24113 4.31136 4.43522 4.63121 4.68703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.907071 0.386758 -0.065129 -0.064533 0.403248 -0.041169 2 C 0.386758 5.077226 0.362229 -0.071612 -0.070882 0.005918 3 C -0.065129 0.362229 5.042564 0.374834 -0.062764 0.005031 4 C -0.064533 -0.071612 0.374834 5.059961 0.383421 -0.044078 5 C 0.403248 -0.070882 -0.062764 0.383421 4.918807 0.371755 6 C -0.041169 0.005918 0.005031 -0.044078 0.371755 5.100971 7 H 0.004664 -0.000202 0.000031 -0.004577 -0.029080 0.367084 8 H -0.004697 0.000006 -0.000215 0.004920 -0.029477 0.365844 9 H -0.006912 0.000126 0.000093 -0.006397 -0.032412 0.370711 10 H -0.048039 -0.002285 0.000377 -0.046847 0.370312 -0.043630 11 H -0.004833 0.000234 -0.037723 0.369583 -0.039619 -0.005987 12 H 0.005842 0.005140 -0.030434 0.361614 -0.028562 -0.000112 13 H 0.003387 -0.031684 0.368231 -0.030367 0.004400 -0.000172 14 H 0.001884 -0.034349 0.373057 -0.036265 0.000496 -0.000078 15 H -0.027676 0.363598 -0.031819 0.003589 0.005309 -0.000184 16 H -0.040035 0.370886 -0.034945 0.002991 -0.001054 -0.000109 17 C 0.370082 -0.042988 0.004935 0.005644 -0.040637 -0.001205 18 H -0.029119 0.004918 -0.000208 0.000038 -0.004974 0.001502 19 H -0.033046 -0.006028 0.000024 0.000189 -0.006963 -0.000168 20 H -0.029135 -0.004278 0.000018 -0.000202 0.004615 -0.000041 21 H 0.370511 -0.044473 0.001546 -0.002296 -0.048310 -0.007316 7 8 9 10 11 12 1 C 0.004664 -0.004697 -0.006912 -0.048039 -0.004833 0.005842 2 C -0.000202 0.000006 0.000126 -0.002285 0.000234 0.005140 3 C 0.000031 -0.000215 0.000093 0.000377 -0.037723 -0.030434 4 C -0.004577 0.004920 -0.006397 -0.046847 0.369583 0.361614 5 C -0.029080 -0.029477 -0.032412 0.370312 -0.039619 -0.028562 6 C 0.367084 0.365844 0.370711 -0.043630 -0.005987 -0.000112 7 H 0.586761 -0.030842 -0.030794 -0.002582 -0.000183 0.002443 8 H -0.030842 0.585487 -0.030823 -0.003008 0.000048 -0.000145 9 H -0.030794 -0.030823 0.583453 0.005281 0.005710 -0.000193 10 H -0.002582 -0.003008 0.005281 0.646973 0.005965 -0.005720 11 H -0.000183 0.000048 0.005710 0.005965 0.617009 -0.035015 12 H 0.002443 -0.000145 -0.000193 -0.005720 -0.035015 0.605437 13 H 0.000000 0.000003 0.000000 -0.000072 -0.008412 0.002264 14 H -0.000005 0.000006 0.000001 0.001922 0.005208 -0.007614 15 H 0.000003 -0.000000 -0.000003 -0.000056 0.000200 -0.000117 16 H 0.000005 -0.000003 0.000001 0.001833 -0.000109 -0.000162 17 C -0.000045 0.001526 -0.000137 -0.006642 -0.000003 -0.000198 18 H -0.000090 0.003054 0.000156 -0.000079 -0.000005 -0.000000 19 H -0.000009 0.000143 0.000037 0.006082 0.000003 -0.000000 20 H 0.000003 -0.000094 -0.000010 0.000022 0.000005 0.000003 21 H 0.000033 -0.000091 0.006257 0.006526 0.003455 -0.000086 13 14 15 16 17 18 1 C 0.003387 0.001884 -0.027676 -0.040035 0.370082 -0.029119 2 C -0.031684 -0.034349 0.363598 0.370886 -0.042988 0.004918 3 C 0.368231 0.373057 -0.031819 -0.034945 0.004935 -0.000208 4 C -0.030367 -0.036265 0.003589 0.002991 0.005644 0.000038 5 C 0.004400 0.000496 0.005309 -0.001054 -0.040637 -0.004974 6 C -0.000172 -0.000078 -0.000184 -0.000109 -0.001205 0.001502 7 H 0.000000 -0.000005 0.000003 0.000005 -0.000045 -0.000090 8 H 0.000003 0.000006 -0.000000 -0.000003 0.001526 0.003054 9 H 0.000000 0.000001 -0.000003 0.000001 -0.000137 0.000156 10 H -0.000072 0.001922 -0.000056 0.001833 -0.006642 -0.000079 11 H -0.008412 0.005208 0.000200 -0.000109 -0.000003 -0.000005 12 H 0.002264 -0.007614 -0.000117 -0.000162 -0.000198 -0.000000 13 H 0.602932 -0.034721 -0.008744 0.003988 -0.000097 0.000004 14 H -0.034721 0.608059 0.004080 -0.011483 -0.000146 0.000003 15 H -0.008744 0.004080 0.603557 -0.034820 0.001544 -0.000198 16 H 0.003988 -0.011483 -0.034820 0.610353 -0.007528 0.000152 17 C -0.000097 -0.000146 0.001544 -0.007528 5.106567 0.365708 18 H 0.000004 0.000003 -0.000198 0.000152 0.365708 0.585868 19 H -0.000001 -0.000024 -0.000158 0.006042 0.370023 -0.031004 20 H -0.000003 0.000003 0.001508 0.000148 0.367100 -0.030933 21 H 0.000102 -0.000106 -0.008400 0.005662 -0.044306 -0.003124 19 20 21 1 C -0.033046 -0.029135 0.370511 2 C -0.006028 -0.004278 -0.044473 3 C 0.000024 0.000018 0.001546 4 C 0.000189 -0.000202 -0.002296 5 C -0.006963 0.004615 -0.048310 6 C -0.000168 -0.000041 -0.007316 7 H -0.000009 0.000003 0.000033 8 H 0.000143 -0.000094 -0.000091 9 H 0.000037 -0.000010 0.006257 10 H 0.006082 0.000022 0.006526 11 H 0.000003 0.000005 0.003455 12 H -0.000000 0.000003 -0.000086 13 H -0.000001 -0.000003 0.000102 14 H -0.000024 0.000003 -0.000106 15 H -0.000158 0.001508 -0.008400 16 H 0.006042 0.000148 0.005662 17 C 0.370023 0.367100 -0.044306 18 H -0.031004 -0.030933 -0.003124 19 H 0.584320 -0.030673 0.005387 20 H -0.030673 0.586413 -0.002636 21 H 0.005387 -0.002636 0.647228 Mulliken charges: 1 1 C -0.059124 2 C -0.268259 3 C -0.269731 4 C -0.259609 5 C -0.067630 6 C -0.444568 7 H 0.137383 8 H 0.138358 9 H 0.135854 10 H 0.113667 11 H 0.124470 12 H 0.125617 13 H 0.128962 14 H 0.130072 15 H 0.128789 16 H 0.128186 17 C -0.449197 18 H 0.138332 19 H 0.135824 20 H 0.138167 21 H 0.114438 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055314 2 C -0.011284 3 C -0.010696 4 C -0.009523 5 C 0.046036 6 C -0.032972 17 C -0.036875 Electronic spatial extent (au): = 858.2323 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0175 Y= -0.0054 Z= 0.0027 Tot= 0.0185 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6196 YY= -47.3691 ZZ= -45.6412 XY= -0.0033 XZ= -0.0863 YZ= 0.2587 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7430 YY= -0.4925 ZZ= 1.2355 XY= -0.0033 XZ= -0.0863 YZ= 0.2587 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8974 YYY= -0.4689 ZZZ= 0.0349 XYY= -0.9891 XXY= 0.0976 XXZ= 0.5409 XZZ= -1.2458 YZZ= 0.1376 YYZ= -0.3036 XYZ= -0.0894 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -572.2959 YYYY= -512.2519 ZZZZ= -111.0005 XXXY= 0.9195 XXXZ= -2.6863 YYYX= -0.2726 YYYZ= 6.2999 ZZZX= 0.5181 ZZZY= -1.6075 XXYY= -187.0783 XXZZ= -111.9161 YYZZ= -101.8114 XXYZ= 1.3516 YYXZ= 0.4905 ZZXY= -0.5226 N-N= 3.269680162714D+02 E-N=-1.289225868714D+03 KE= 2.721623389191D+02 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 -0.006925321 -0.000107278 -0.003697095 2 6 -0.014626148 0.001912080 0.010406620 3 6 0.011339019 0.000081393 0.018529600 4 6 0.011917705 0.000822010 -0.000283741 5 6 0.006421786 0.002159984 -0.005282110 6 6 0.002064793 -0.004748482 -0.009280117 7 1 -0.009911279 0.004314309 0.000255046 8 1 0.007341693 0.005244788 0.005565016 9 1 -0.000459354 -0.009955073 0.003127940 10 1 -0.000571503 0.009567308 -0.001954859 11 1 -0.000175614 -0.010818969 0.000586599 12 1 -0.009339846 0.007913816 -0.001303316 13 1 -0.002143975 -0.011682547 -0.005356036 14 1 -0.001761554 0.011948019 -0.003901994 15 1 0.004377450 -0.011222902 -0.003462788 16 1 0.002278677 0.010551033 -0.004103088 17 6 -0.008291516 0.000702002 -0.006009588 18 1 -0.001302837 -0.001000900 0.010559346 19 1 0.000469280 0.010064336 -0.001894450 20 1 0.008375868 -0.005501102 -0.004074444 21 1 0.000922675 -0.010243827 0.001573458 ------------------------------------------------------------------- Cartesian Forces: Max 0.018529600 RMS 0.006973043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012721474 RMS 0.004005470 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00277 0.00337 0.00342 0.00481 0.02047 Eigenvalues --- 0.02060 0.03789 0.03878 0.03938 0.04126 Eigenvalues --- 0.04143 0.04927 0.05175 0.05431 0.05444 Eigenvalues --- 0.05498 0.05518 0.05540 0.05673 0.05961 Eigenvalues --- 0.06307 0.06899 0.07175 0.07229 0.09153 Eigenvalues --- 0.10220 0.11997 0.14611 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18003 Eigenvalues --- 0.20271 0.26157 0.26681 0.27668 0.28613 Eigenvalues --- 0.28692 0.29199 0.29238 0.31758 0.31782 Eigenvalues --- 0.31900 0.31952 0.31964 0.31978 0.31991 Eigenvalues --- 0.32000 0.32159 0.32164 0.32195 0.32200 Eigenvalues --- 0.32211 0.32215 RFO step: Lambda=-7.53004120D-03 EMin= 2.77220864D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01847558 RMS(Int)= 0.00021567 Iteration 2 RMS(Cart)= 0.00024828 RMS(Int)= 0.00011727 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91118 0.00617 0.00000 0.02076 0.02077 2.93195 R2 2.90736 0.00427 0.00000 0.01343 0.01354 2.92090 R3 2.89590 -0.00087 0.00000 -0.00292 -0.00292 2.89299 R4 2.11289 -0.01022 0.00000 -0.03144 -0.03144 2.08145 R5 2.91032 0.00914 0.00000 0.03242 0.03232 2.94264 R6 2.10884 -0.01227 0.00000 -0.03749 -0.03749 2.07135 R7 2.10844 -0.01114 0.00000 -0.03401 -0.03401 2.07443 R8 2.90295 0.00563 0.00000 0.02001 0.01995 2.92289 R9 2.10933 -0.01272 0.00000 -0.03890 -0.03890 2.07043 R10 2.11027 -0.01232 0.00000 -0.03774 -0.03774 2.07254 R11 2.90335 0.00321 0.00000 0.01010 0.01014 2.91349 R12 2.10911 -0.01042 0.00000 -0.03186 -0.03186 2.07725 R13 2.10861 -0.01207 0.00000 -0.03686 -0.03686 2.07175 R14 2.89510 -0.00081 0.00000 -0.00269 -0.00269 2.89241 R15 2.11245 -0.00973 0.00000 -0.02991 -0.02991 2.08254 R16 2.10544 -0.01072 0.00000 -0.03256 -0.03256 2.07289 R17 2.10452 -0.01047 0.00000 -0.03176 -0.03176 2.07275 R18 2.10488 -0.01040 0.00000 -0.03157 -0.03157 2.07331 R19 2.10480 -0.01061 0.00000 -0.03219 -0.03219 2.07261 R20 2.10460 -0.01021 0.00000 -0.03099 -0.03099 2.07361 R21 2.10555 -0.01071 0.00000 -0.03255 -0.03255 2.07299 A1 1.80956 0.00037 0.00000 0.00771 0.00746 1.81702 A2 1.97444 -0.00014 0.00000 0.01326 0.01287 1.98731 A3 1.89048 0.00045 0.00000 0.00094 0.00102 1.89150 A4 1.99296 0.00174 0.00000 0.01982 0.01947 2.01243 A5 1.89026 -0.00167 0.00000 -0.02647 -0.02636 1.86390 A6 1.90128 -0.00081 0.00000 -0.01640 -0.01622 1.88506 A7 1.85474 0.00030 0.00000 0.00385 0.00381 1.85855 A8 1.94188 0.00021 0.00000 0.00389 0.00382 1.94570 A9 1.92261 -0.00081 0.00000 -0.00859 -0.00867 1.91394 A10 1.95846 0.00023 0.00000 0.00751 0.00746 1.96592 A11 1.91054 0.00144 0.00000 0.01661 0.01666 1.92721 A12 1.87597 -0.00134 0.00000 -0.02270 -0.02275 1.85322 A13 1.84710 -0.00235 0.00000 -0.00628 -0.00637 1.84073 A14 1.96071 0.00101 0.00000 0.00779 0.00781 1.96852 A15 1.91792 0.00110 0.00000 0.00667 0.00670 1.92462 A16 1.94600 0.00128 0.00000 0.00824 0.00827 1.95427 A17 1.91232 0.00109 0.00000 0.00969 0.00972 1.92204 A18 1.87983 -0.00203 0.00000 -0.02500 -0.02500 1.85483 A19 1.81509 0.00234 0.00000 0.01393 0.01386 1.82896 A20 1.91063 0.00119 0.00000 0.01412 0.01425 1.92488 A21 1.97043 -0.00093 0.00000 0.00347 0.00330 1.97373 A22 1.91196 -0.00193 0.00000 -0.01765 -0.01776 1.89420 A23 1.96611 0.00021 0.00000 0.00844 0.00827 1.97438 A24 1.88838 -0.00082 0.00000 -0.02125 -0.02127 1.86710 A25 1.78140 0.00047 0.00000 0.01022 0.00987 1.79127 A26 1.99870 0.00038 0.00000 0.01372 0.01312 2.01182 A27 1.90267 -0.00092 0.00000 -0.02302 -0.02296 1.87971 A28 1.96956 0.00145 0.00000 0.02424 0.02387 1.99342 A29 1.89596 -0.00058 0.00000 -0.00856 -0.00841 1.88755 A30 1.90988 -0.00082 0.00000 -0.01698 -0.01680 1.89308 A31 1.93030 0.00199 0.00000 0.01288 0.01280 1.94310 A32 1.94079 0.00241 0.00000 0.01576 0.01569 1.95648 A33 1.94711 -0.00227 0.00000 -0.01592 -0.01586 1.93125 A34 1.87816 -0.00171 0.00000 -0.00563 -0.00582 1.87234 A35 1.88158 -0.00020 0.00000 -0.00380 -0.00375 1.87783 A36 1.88322 -0.00033 0.00000 -0.00389 -0.00382 1.87939 A37 1.94150 0.00185 0.00000 0.01276 0.01271 1.95421 A38 1.94431 -0.00184 0.00000 -0.01295 -0.01290 1.93141 A39 1.93253 0.00204 0.00000 0.01245 0.01239 1.94493 A40 1.88092 -0.00007 0.00000 -0.00090 -0.00085 1.88007 A41 1.87826 -0.00156 0.00000 -0.00550 -0.00564 1.87262 A42 1.88367 -0.00054 0.00000 -0.00651 -0.00647 1.87720 D1 0.43177 -0.00103 0.00000 -0.02288 -0.02285 0.40892 D2 2.56839 -0.00043 0.00000 -0.00888 -0.00887 2.55952 D3 -1.63618 -0.00250 0.00000 -0.04030 -0.04025 -1.67643 D4 2.59999 0.00129 0.00000 0.01462 0.01463 2.61462 D5 -1.54658 0.00189 0.00000 0.02862 0.02861 -1.51796 D6 0.53204 -0.00017 0.00000 -0.00281 -0.00276 0.52927 D7 -1.57364 0.00050 0.00000 0.00307 0.00308 -1.57055 D8 0.56299 0.00110 0.00000 0.01708 0.01706 0.58005 D9 2.64160 -0.00097 0.00000 -0.01435 -0.01431 2.62729 D10 -0.70633 0.00138 0.00000 0.03245 0.03250 -0.67383 D11 -2.84032 -0.00091 0.00000 -0.01156 -0.01154 -2.85186 D12 1.29704 0.00059 0.00000 0.01859 0.01864 1.31569 D13 -2.86246 0.00026 0.00000 -0.00115 -0.00120 -2.86366 D14 1.28673 -0.00203 0.00000 -0.04516 -0.04524 1.24149 D15 -0.85909 -0.00053 0.00000 -0.01501 -0.01506 -0.87415 D16 1.29923 0.00137 0.00000 0.02603 0.02608 1.32531 D17 -0.83476 -0.00093 0.00000 -0.01798 -0.01796 -0.85272 D18 -2.98058 0.00058 0.00000 0.01217 0.01222 -2.96836 D19 3.10866 -0.00029 0.00000 -0.00247 -0.00257 3.10609 D20 -1.07551 -0.00037 0.00000 -0.00372 -0.00387 -1.07938 D21 1.02091 -0.00090 0.00000 -0.01217 -0.01237 1.00854 D22 -1.11017 0.00137 0.00000 0.03189 0.03207 -1.07810 D23 0.98884 0.00129 0.00000 0.03064 0.03077 1.01961 D24 3.08527 0.00076 0.00000 0.02219 0.02227 3.10754 D25 1.00524 -0.00020 0.00000 -0.00084 -0.00077 1.00446 D26 3.10424 -0.00028 0.00000 -0.00208 -0.00207 3.10217 D27 -1.08252 -0.00081 0.00000 -0.01054 -0.01057 -1.09309 D28 0.01108 0.00005 0.00000 0.00324 0.00323 0.01431 D29 2.13853 0.00067 0.00000 0.01383 0.01381 2.15234 D30 -2.05218 -0.00049 0.00000 -0.00812 -0.00813 -2.06030 D31 -2.11502 -0.00054 0.00000 -0.00859 -0.00859 -2.12361 D32 0.01244 0.00008 0.00000 0.00200 0.00199 0.01443 D33 2.10492 -0.00108 0.00000 -0.01994 -0.01995 2.08497 D34 2.08696 0.00003 0.00000 0.00401 0.00405 2.09101 D35 -2.06877 0.00065 0.00000 0.01461 0.01463 -2.05414 D36 0.02371 -0.00051 0.00000 -0.00734 -0.00731 0.01640 D37 -0.45116 0.00053 0.00000 0.01631 0.01627 -0.43489 D38 1.59074 0.00007 0.00000 0.00969 0.00974 1.60048 D39 -2.58778 -0.00075 0.00000 -0.00515 -0.00517 -2.59295 D40 -2.58802 0.00006 0.00000 0.00600 0.00598 -2.58204 D41 -0.54612 -0.00040 0.00000 -0.00062 -0.00056 -0.54668 D42 1.55855 -0.00122 0.00000 -0.01545 -0.01547 1.54308 D43 1.61582 0.00108 0.00000 0.02566 0.02562 1.64144 D44 -2.62546 0.00062 0.00000 0.01904 0.01908 -2.60638 D45 -0.52080 -0.00020 0.00000 0.00420 0.00417 -0.51662 D46 0.71660 -0.00044 0.00000 -0.02748 -0.02758 0.68902 D47 2.87040 0.00110 0.00000 0.00866 0.00869 2.87909 D48 -1.29169 0.00060 0.00000 -0.00300 -0.00307 -1.29476 D49 -1.32438 -0.00215 0.00000 -0.04299 -0.04299 -1.36737 D50 0.82942 -0.00062 0.00000 -0.00686 -0.00671 0.82271 D51 2.95051 -0.00112 0.00000 -0.01852 -0.01847 2.93204 D52 2.85606 0.00008 0.00000 -0.00937 -0.00940 2.84666 D53 -1.27332 0.00161 0.00000 0.02677 0.02687 -1.24645 D54 0.84777 0.00112 0.00000 0.01510 0.01512 0.86289 D55 3.06745 0.00084 0.00000 0.02442 0.02450 3.09195 D56 -1.13004 0.00157 0.00000 0.03609 0.03631 -1.09374 D57 0.97331 0.00126 0.00000 0.03109 0.03123 1.00454 D58 1.03939 -0.00107 0.00000 -0.01574 -0.01598 1.02341 D59 3.12508 -0.00034 0.00000 -0.00407 -0.00418 3.12090 D60 -1.05475 -0.00065 0.00000 -0.00907 -0.00926 -1.06401 D61 -1.07381 -0.00072 0.00000 -0.00902 -0.00905 -1.08285 D62 1.01188 0.00001 0.00000 0.00266 0.00276 1.01464 D63 3.11523 -0.00030 0.00000 -0.00235 -0.00232 3.11291 Item Value Threshold Converged? Maximum Force 0.012721 0.000450 NO RMS Force 0.004005 0.000300 NO Maximum Displacement 0.060752 0.001800 NO RMS Displacement 0.018419 0.001200 NO Predicted change in Energy=-3.954277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007516 -0.013336 0.001967 2 6 0 -0.005427 -0.001541 1.553444 3 6 0 1.488316 0.003306 1.993341 4 6 0 2.305061 0.015470 0.679891 5 6 0 1.368036 -0.610866 -0.372100 6 6 0 1.807837 -0.381978 -1.820172 7 1 0 2.810899 -0.787296 -2.001358 8 1 0 1.129210 -0.858980 -2.537824 9 1 0 1.836793 0.690238 -2.050919 10 1 0 1.322827 -1.696554 -0.188500 11 1 0 2.527105 1.049053 0.378702 12 1 0 3.265458 -0.506200 0.766029 13 1 0 1.737782 0.852548 2.639053 14 1 0 1.717097 -0.900080 2.571607 15 1 0 -0.564554 0.854212 1.949078 16 1 0 -0.512774 -0.899101 1.930294 17 6 0 -1.217720 -0.723323 -0.610395 18 1 0 -1.206250 -0.682313 -1.706345 19 1 0 -1.236473 -1.780210 -0.315906 20 1 0 -2.159437 -0.270160 -0.276957 21 1 0 -0.008780 1.029292 -0.353183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551524 0.000000 3 C 2.490655 1.557178 0.000000 4 C 2.410067 2.470170 1.546729 0.000000 5 C 1.545675 2.442416 2.446832 1.541752 0.000000 6 C 2.598383 3.848889 3.846222 2.579828 1.530598 7 H 3.543415 4.602795 4.281576 2.844187 2.183452 8 H 2.908229 4.331406 4.626440 3.535672 2.192934 9 H 2.847952 4.106552 4.116959 2.851651 2.175095 10 H 2.153907 2.769783 2.770802 2.156366 1.102030 11 H 2.773969 2.982866 2.186259 1.099232 2.159277 12 H 3.396920 3.401969 2.219037 1.096322 2.215063 13 H 3.278727 2.224139 1.095623 2.204727 3.368284 14 H 3.219263 2.193426 1.096740 2.182320 2.978405 15 H 2.203219 1.096112 2.222673 3.247925 3.356967 16 H 2.181356 1.097739 2.196060 3.215609 2.986895 17 C 1.530902 2.583180 3.824926 3.823694 2.599147 18 H 2.191535 3.540007 4.628006 4.302364 2.900391 19 H 2.175597 2.858952 3.992246 4.093720 2.855519 20 H 2.185068 2.839416 4.305246 4.574810 3.545165 21 H 1.101456 2.167453 2.966499 2.729274 2.141518 6 7 8 9 10 6 C 0.000000 7 H 1.096924 0.000000 8 H 1.096854 1.766638 0.000000 9 H 1.097146 1.770436 1.771391 0.000000 10 H 2.150744 2.515465 2.501667 3.070756 0.000000 11 H 2.720339 3.019503 3.755106 2.551144 3.051288 12 H 2.971283 2.818522 3.950120 3.377535 2.470199 13 H 4.627489 5.037270 5.486323 4.693825 3.829513 14 H 4.423165 4.703310 5.143304 4.889906 2.899657 15 H 4.622084 5.449236 5.092755 4.668334 3.825945 16 H 4.440569 5.149484 4.760441 4.888407 2.914559 17 C 3.276290 4.262469 3.039978 3.661054 2.753099 18 H 3.031152 4.029335 2.485346 3.356001 3.119098 19 H 3.672287 4.495314 3.373728 4.307940 2.563835 20 H 4.258319 5.286325 4.034034 4.476513 3.764118 21 H 2.728340 3.737253 3.103748 2.530496 3.038180 11 12 13 14 15 11 H 0.000000 12 H 1.764652 0.000000 13 H 2.402256 2.772763 0.000000 14 H 3.043692 2.410949 1.754047 0.000000 15 H 3.473097 4.233122 2.403502 2.944658 0.000000 16 H 3.929836 3.973025 2.938643 2.320260 1.754178 17 C 4.259500 4.694739 4.666613 4.332381 3.076709 18 H 4.613349 5.112712 5.468603 5.185967 4.016815 19 H 4.759383 4.802194 4.950696 4.223261 3.538616 20 H 4.912626 5.529288 4.995188 4.851662 2.960253 21 H 2.639462 3.785631 3.469178 3.905831 2.374857 16 17 18 19 20 16 H 0.000000 17 C 2.642526 0.000000 18 H 3.708511 1.096778 0.000000 19 H 2.519029 1.097308 1.771895 0.000000 20 H 2.824716 1.096981 1.766801 1.770206 0.000000 21 H 3.031003 2.144610 2.488891 3.066255 2.513904 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 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 0.357915 0.708691 0.339048 2 6 0 -1.096109 1.195904 0.103120 3 6 0 -1.962156 -0.081574 -0.103796 4 6 0 -0.983822 -1.270908 0.040135 5 6 0 0.398200 -0.689404 -0.318842 6 6 0 1.577714 -1.572590 0.095234 7 1 0 1.515916 -2.564407 -0.369225 8 1 0 2.541477 -1.136540 -0.194782 9 1 0 1.590651 -1.716000 1.182891 10 1 0 0.436740 -0.544924 -1.410680 11 1 0 -0.956645 -1.618051 1.082759 12 1 0 -1.261653 -2.133227 -0.577230 13 1 0 -2.795669 -0.148443 0.604141 14 1 0 -2.409009 -0.079617 -1.105373 15 1 0 -1.451286 1.816419 0.933946 16 1 0 -1.132030 1.831932 -0.790866 17 6 0 1.426823 1.691297 -0.146321 18 1 0 2.441069 1.332877 0.067596 19 1 0 1.348387 1.844535 -1.230042 20 1 0 1.318911 2.671086 0.335069 21 1 0 0.501754 0.555858 1.420324 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0560524 2.7148632 1.5730931 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.4362471710 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.87D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417768/Gau-28564.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.000298 -0.000552 0.001717 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.187478506 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0103 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 -0.000516426 0.001098173 -0.000661934 2 6 -0.000683813 -0.000460389 -0.000056044 3 6 0.000842453 -0.000614689 -0.000410866 4 6 -0.001328587 0.000420396 -0.000661789 5 6 0.001131353 -0.001082860 0.000167035 6 6 -0.000297030 -0.000076339 0.000374748 7 1 -0.000107106 0.000010260 0.000314696 8 1 -0.000235918 0.000120226 0.000614158 9 1 0.000163124 0.000569534 -0.000293171 10 1 -0.000015169 -0.000541295 0.000248527 11 1 0.000353169 0.000259531 0.000382217 12 1 -0.000258011 -0.000111596 -0.000096588 13 1 -0.000483850 0.000195262 -0.000529149 14 1 -0.000273457 0.000135137 -0.000239537 15 1 0.000386042 0.000073601 -0.000241140 16 1 0.000306672 -0.000125623 0.000057159 17 6 0.000450331 -0.000174970 0.000105474 18 1 0.000414745 0.000095256 0.000225077 19 1 -0.000267881 -0.000474040 0.000133638 20 1 0.000324763 0.000166278 0.000212913 21 1 0.000094596 0.000518149 0.000354574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328587 RMS 0.000456377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001071859 RMS 0.000294025 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.66D-03 DEPred=-3.95D-03 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 5.0454D-01 6.5335D-01 Trust test= 9.24D-01 RLast= 2.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00337 0.00342 0.00465 0.01992 Eigenvalues --- 0.02010 0.03707 0.03811 0.03915 0.04059 Eigenvalues --- 0.04169 0.04893 0.05199 0.05377 0.05384 Eigenvalues --- 0.05495 0.05501 0.05525 0.05633 0.06103 Eigenvalues --- 0.06293 0.07079 0.07173 0.07330 0.09258 Eigenvalues --- 0.10329 0.12274 0.14940 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16208 0.18357 Eigenvalues --- 0.20407 0.26290 0.26645 0.27721 0.28602 Eigenvalues --- 0.28931 0.29031 0.29217 0.31152 0.31767 Eigenvalues --- 0.31869 0.31918 0.31964 0.31984 0.31988 Eigenvalues --- 0.32007 0.32107 0.32161 0.32186 0.32204 Eigenvalues --- 0.32209 0.32606 RFO step: Lambda=-9.09195750D-05 EMin= 2.74684832D-03 Quartic linear search produced a step of -0.03605. Iteration 1 RMS(Cart)= 0.01004632 RMS(Int)= 0.00005315 Iteration 2 RMS(Cart)= 0.00006347 RMS(Int)= 0.00001071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93195 -0.00073 -0.00075 -0.00152 -0.00228 2.92968 R2 2.92090 -0.00004 -0.00049 0.00030 -0.00020 2.92070 R3 2.89299 -0.00082 0.00011 -0.00286 -0.00275 2.89023 R4 2.08145 0.00038 0.00113 -0.00046 0.00067 2.08212 R5 2.94264 -0.00043 -0.00117 0.00054 -0.00062 2.94202 R6 2.07135 -0.00023 0.00135 -0.00259 -0.00124 2.07011 R7 2.07443 -0.00002 0.00123 -0.00179 -0.00057 2.07386 R8 2.92289 -0.00079 -0.00072 -0.00133 -0.00204 2.92086 R9 2.07043 -0.00027 0.00140 -0.00280 -0.00140 2.06903 R10 2.07254 -0.00029 0.00136 -0.00282 -0.00145 2.07108 R11 2.91349 -0.00107 -0.00037 -0.00335 -0.00371 2.90978 R12 2.07725 0.00021 0.00115 -0.00099 0.00016 2.07740 R13 2.07175 -0.00018 0.00133 -0.00242 -0.00109 2.07065 R14 2.89241 -0.00100 0.00010 -0.00344 -0.00334 2.88907 R15 2.08254 0.00058 0.00108 0.00022 0.00130 2.08383 R16 2.07289 -0.00015 0.00117 -0.00212 -0.00094 2.07194 R17 2.07275 -0.00031 0.00115 -0.00254 -0.00140 2.07136 R18 2.07331 0.00062 0.00114 0.00025 0.00139 2.07469 R19 2.07261 -0.00022 0.00116 -0.00229 -0.00113 2.07148 R20 2.07361 0.00050 0.00112 -0.00010 0.00102 2.07463 R21 2.07299 -0.00015 0.00117 -0.00210 -0.00092 2.07207 A1 1.81702 0.00001 -0.00027 -0.00272 -0.00303 1.81399 A2 1.98731 -0.00014 -0.00046 -0.00120 -0.00165 1.98567 A3 1.89150 -0.00003 -0.00004 -0.00061 -0.00064 1.89086 A4 2.01243 -0.00017 -0.00070 -0.00156 -0.00223 2.01020 A5 1.86390 0.00010 0.00095 0.00203 0.00298 1.86688 A6 1.88506 0.00024 0.00058 0.00408 0.00465 1.88971 A7 1.85855 -0.00037 -0.00014 -0.00283 -0.00301 1.85555 A8 1.94570 0.00001 -0.00014 -0.00151 -0.00164 1.94406 A9 1.91394 0.00027 0.00031 0.00284 0.00317 1.91711 A10 1.96592 0.00007 -0.00027 -0.00175 -0.00201 1.96391 A11 1.92721 -0.00009 -0.00060 0.00100 0.00041 1.92761 A12 1.85322 0.00011 0.00082 0.00243 0.00325 1.85646 A13 1.84073 0.00033 0.00023 0.00053 0.00073 1.84147 A14 1.96852 -0.00035 -0.00028 -0.00440 -0.00467 1.96385 A15 1.92462 -0.00020 -0.00024 -0.00017 -0.00041 1.92421 A16 1.95427 -0.00010 -0.00030 -0.00062 -0.00091 1.95335 A17 1.92204 0.00002 -0.00035 0.00233 0.00199 1.92403 A18 1.85483 0.00028 0.00090 0.00239 0.00328 1.85811 A19 1.82896 -0.00015 -0.00050 -0.00098 -0.00149 1.82746 A20 1.92488 -0.00016 -0.00051 0.00069 0.00017 1.92505 A21 1.97373 0.00011 -0.00012 -0.00098 -0.00109 1.97263 A22 1.89420 0.00042 0.00064 0.00523 0.00587 1.90008 A23 1.97438 -0.00015 -0.00030 -0.00228 -0.00257 1.97181 A24 1.86710 -0.00006 0.00077 -0.00128 -0.00052 1.86659 A25 1.79127 -0.00005 -0.00036 -0.00254 -0.00292 1.78835 A26 2.01182 -0.00031 -0.00047 -0.00307 -0.00350 2.00832 A27 1.87971 0.00012 0.00083 0.00036 0.00119 1.88090 A28 1.99342 0.00003 -0.00086 0.00107 0.00021 1.99364 A29 1.88755 0.00010 0.00030 0.00182 0.00213 1.88968 A30 1.89308 0.00013 0.00061 0.00239 0.00298 1.89605 A31 1.94310 -0.00032 -0.00046 -0.00123 -0.00169 1.94142 A32 1.95648 -0.00079 -0.00057 -0.00427 -0.00483 1.95165 A33 1.93125 0.00049 0.00057 0.00241 0.00298 1.93424 A34 1.87234 0.00054 0.00021 0.00238 0.00259 1.87493 A35 1.87783 -0.00002 0.00014 0.00036 0.00050 1.87833 A36 1.87939 0.00014 0.00014 0.00055 0.00069 1.88009 A37 1.95421 -0.00054 -0.00046 -0.00264 -0.00310 1.95111 A38 1.93141 0.00051 0.00046 0.00282 0.00329 1.93470 A39 1.94493 -0.00054 -0.00045 -0.00296 -0.00340 1.94152 A40 1.88007 0.00009 0.00003 0.00119 0.00122 1.88129 A41 1.87262 0.00049 0.00020 0.00189 0.00209 1.87471 A42 1.87720 0.00002 0.00023 -0.00012 0.00011 1.87731 D1 0.40892 0.00010 0.00082 0.01563 0.01643 0.42535 D2 2.55952 -0.00004 0.00032 0.01066 0.01097 2.57049 D3 -1.67643 0.00027 0.00145 0.01453 0.01597 -1.66046 D4 2.61462 -0.00019 -0.00053 0.01089 0.01035 2.62498 D5 -1.51796 -0.00034 -0.00103 0.00593 0.00490 -1.51307 D6 0.52927 -0.00002 0.00010 0.00979 0.00990 0.53917 D7 -1.57055 -0.00000 -0.00011 0.01486 0.01474 -1.55581 D8 0.58005 -0.00015 -0.00062 0.00989 0.00928 0.58933 D9 2.62729 0.00017 0.00052 0.01376 0.01428 2.64157 D10 -0.67383 -0.00032 -0.00117 -0.01378 -0.01495 -0.68878 D11 -2.85186 -0.00014 0.00042 -0.01143 -0.01101 -2.86287 D12 1.31569 -0.00019 -0.00067 -0.01274 -0.01342 1.30227 D13 -2.86366 -0.00004 0.00004 -0.00918 -0.00913 -2.87280 D14 1.24149 0.00014 0.00163 -0.00682 -0.00520 1.23629 D15 -0.87415 0.00009 0.00054 -0.00814 -0.00760 -0.88175 D16 1.32531 -0.00031 -0.00094 -0.01484 -0.01579 1.30952 D17 -0.85272 -0.00013 0.00065 -0.01249 -0.01185 -0.86457 D18 -2.96836 -0.00018 -0.00044 -0.01380 -0.01426 -2.98262 D19 3.10609 0.00007 0.00009 0.01541 0.01552 3.12161 D20 -1.07938 0.00017 0.00014 0.01708 0.01724 -1.06214 D21 1.00854 0.00018 0.00045 0.01686 0.01733 1.02587 D22 -1.07810 -0.00017 -0.00116 0.00952 0.00835 -1.06975 D23 1.01961 -0.00007 -0.00111 0.01120 0.01008 1.02969 D24 3.10754 -0.00005 -0.00080 0.01098 0.01016 3.11769 D25 1.00446 0.00003 0.00003 0.01408 0.01410 1.01857 D26 3.10217 0.00012 0.00007 0.01575 0.01583 3.11800 D27 -1.09309 0.00014 0.00038 0.01553 0.01591 -1.07718 D28 0.01431 -0.00002 -0.00012 -0.01216 -0.01227 0.00203 D29 2.15234 -0.00013 -0.00050 -0.01518 -0.01568 2.13666 D30 -2.06030 -0.00013 0.00029 -0.01514 -0.01484 -2.07514 D31 -2.12361 0.00017 0.00031 -0.00727 -0.00696 -2.13057 D32 0.01443 0.00006 -0.00007 -0.01029 -0.01036 0.00406 D33 2.08497 0.00006 0.00072 -0.01025 -0.00953 2.07544 D34 2.09101 0.00003 -0.00015 -0.00988 -0.01003 2.08098 D35 -2.05414 -0.00007 -0.00053 -0.01290 -0.01343 -2.06758 D36 0.01640 -0.00007 0.00026 -0.01286 -0.01259 0.00380 D37 -0.43489 -0.00020 -0.00059 0.00350 0.00293 -0.43196 D38 1.60048 0.00013 -0.00035 0.00942 0.00906 1.60954 D39 -2.59295 0.00002 0.00019 0.00760 0.00779 -2.58516 D40 -2.58204 0.00006 -0.00022 0.00893 0.00872 -2.57332 D41 -0.54668 0.00040 0.00002 0.01484 0.01486 -0.53182 D42 1.54308 0.00028 0.00056 0.01303 0.01359 1.55666 D43 1.64144 -0.00024 -0.00092 0.00481 0.00389 1.64533 D44 -2.60638 0.00010 -0.00069 0.01073 0.01003 -2.59635 D45 -0.51662 -0.00002 -0.00015 0.00891 0.00876 -0.50786 D46 0.68902 0.00018 0.00099 0.00597 0.00695 0.69596 D47 2.87909 -0.00023 -0.00031 0.00097 0.00064 2.87973 D48 -1.29476 0.00003 0.00011 0.00601 0.00612 -1.28864 D49 -1.36737 0.00024 0.00155 0.00319 0.00473 -1.36264 D50 0.82271 -0.00016 0.00024 -0.00181 -0.00158 0.82113 D51 2.93204 0.00009 0.00067 0.00324 0.00390 2.93595 D52 2.84666 0.00012 0.00034 0.00270 0.00303 2.84969 D53 -1.24645 -0.00028 -0.00097 -0.00230 -0.00327 -1.24972 D54 0.86289 -0.00003 -0.00054 0.00275 0.00221 0.86509 D55 3.09195 0.00000 -0.00088 0.01476 0.01387 3.10582 D56 -1.09374 -0.00008 -0.00131 0.01401 0.01269 -1.08105 D57 1.00454 -0.00009 -0.00113 0.01351 0.01237 1.01691 D58 1.02341 0.00028 0.00058 0.01971 0.02030 1.04371 D59 3.12090 0.00020 0.00015 0.01896 0.01912 3.14003 D60 -1.06401 0.00019 0.00033 0.01845 0.01880 -1.04521 D61 -1.08285 0.00005 0.00033 0.01496 0.01528 -1.06758 D62 1.01464 -0.00003 -0.00010 0.01421 0.01410 1.02874 D63 3.11291 -0.00004 0.00008 0.01370 0.01378 3.12670 Item Value Threshold Converged? Maximum Force 0.001072 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.036386 0.001800 NO RMS Displacement 0.010052 0.001200 NO Predicted change in Energy=-5.129000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005634 -0.011765 0.003224 2 6 0 -0.005520 -0.013108 1.553542 3 6 0 1.488546 0.005959 1.990796 4 6 0 2.303363 0.020732 0.677445 5 6 0 1.368703 -0.612596 -0.369580 6 6 0 1.803550 -0.385738 -1.817600 7 1 0 2.799540 -0.804807 -2.003434 8 1 0 1.112730 -0.853525 -2.528521 9 1 0 1.845740 0.686652 -2.048990 10 1 0 1.323661 -1.698159 -0.181138 11 1 0 2.524334 1.054958 0.377376 12 1 0 3.264101 -0.499137 0.763294 13 1 0 1.727597 0.862329 2.629745 14 1 0 1.724746 -0.891760 2.573427 15 1 0 -0.570756 0.835621 1.953780 16 1 0 -0.502201 -0.918356 1.925301 17 6 0 -1.213611 -0.718383 -0.613775 18 1 0 -1.191356 -0.680793 -1.709086 19 1 0 -1.243285 -1.774356 -0.314927 20 1 0 -2.153154 -0.255977 -0.288604 21 1 0 -0.003602 1.034389 -0.342531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550319 0.000000 3 C 2.486630 1.556851 0.000000 4 C 2.405638 2.469743 1.545651 0.000000 5 C 1.545569 2.438498 2.443020 1.539790 0.000000 6 C 2.593916 3.843981 3.841424 2.576874 1.528830 7 H 3.539010 4.598612 4.281346 2.848652 2.180303 8 H 2.892927 4.315092 4.615645 3.529894 2.187372 9 H 2.850780 4.110360 4.112274 2.843645 2.176242 10 H 2.155212 2.759571 2.765593 2.156749 1.102717 11 H 2.771033 2.987355 2.185492 1.099315 2.161981 12 H 3.392109 3.398697 2.216863 1.095743 2.211065 13 H 3.265998 2.219976 1.094883 2.202559 3.361570 14 H 3.220955 2.192262 1.095970 2.182244 2.977581 15 H 2.200476 1.095455 2.220457 3.248636 3.355120 16 H 2.182400 1.097438 2.195842 3.210953 2.976617 17 C 1.529446 2.579566 3.822318 3.818723 2.595991 18 H 2.187587 3.535075 4.619808 4.289607 2.890126 19 H 2.177092 2.850480 3.993592 4.097054 2.859223 20 H 2.180974 2.839863 4.304213 4.568409 3.540793 21 H 1.101811 2.166182 2.954418 2.718444 2.143948 6 7 8 9 10 6 C 0.000000 7 H 1.096425 0.000000 8 H 1.096114 1.767319 0.000000 9 H 1.097881 1.770949 1.771835 0.000000 10 H 2.151918 2.509395 2.503618 3.073884 0.000000 11 H 2.722693 3.033599 3.752222 2.546250 3.055029 12 H 2.967673 2.822062 3.948422 3.365529 2.468788 13 H 4.619775 5.039320 5.470824 4.683522 3.823653 14 H 4.420791 4.702171 5.138667 4.885976 2.898065 15 H 4.620861 5.450636 5.077239 4.678013 3.816638 16 H 4.428260 5.133162 4.738010 4.887112 2.894641 17 C 3.265442 4.247823 3.016020 3.659726 2.754067 18 H 3.011362 4.003657 2.451555 3.348043 3.113674 19 H 3.670081 4.487262 3.361359 4.313422 2.571559 20 H 4.243840 5.269823 4.005033 4.469750 3.765591 21 H 2.731005 3.741503 3.096606 2.540273 3.042119 11 12 13 14 15 11 H 0.000000 12 H 1.763916 0.000000 13 H 2.396885 2.774540 0.000000 14 H 3.041659 2.408392 1.754995 0.000000 15 H 3.480335 4.231426 2.395844 2.938900 0.000000 16 H 3.930642 3.963715 2.939230 2.319497 1.755547 17 C 4.254333 4.689808 4.655080 4.338463 3.069288 18 H 4.601359 5.098702 5.452243 5.185371 4.012635 19 H 4.762274 4.806795 4.944627 4.234474 3.522968 20 H 4.903159 5.523792 4.982730 4.861435 2.953617 21 H 2.628525 3.775240 3.443991 3.898724 2.373650 16 17 18 19 20 16 H 0.000000 17 C 2.644429 0.000000 18 H 3.706769 1.096181 0.000000 19 H 2.510092 1.097848 1.772641 0.000000 20 H 2.840030 1.096493 1.767284 1.770319 0.000000 21 H 3.033954 2.147069 2.494010 3.070281 2.507694 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 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 0.357645 0.706268 0.340643 2 6 0 -1.090972 1.199570 0.092347 3 6 0 -1.960727 -0.077177 -0.100599 4 6 0 -0.985633 -1.267484 0.045677 5 6 0 0.393877 -0.690040 -0.321018 6 6 0 1.572804 -1.571799 0.091235 7 1 0 1.517281 -2.557527 -0.385636 8 1 0 2.533533 -1.124982 -0.189513 9 1 0 1.581874 -1.728333 1.177862 10 1 0 0.428203 -0.543944 -1.413475 11 1 0 -0.960232 -1.613681 1.088746 12 1 0 -1.265996 -2.129330 -0.570174 13 1 0 -2.786193 -0.134555 0.616397 14 1 0 -2.414962 -0.079544 -1.098003 15 1 0 -1.445595 1.828328 0.916317 16 1 0 -1.122274 1.824561 -0.809195 17 6 0 1.432281 1.682371 -0.140591 18 1 0 2.442260 1.311227 0.068713 19 1 0 1.353361 1.847860 -1.223021 20 1 0 1.332447 2.657240 0.351302 21 1 0 0.490647 0.552426 1.423524 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0673202 2.7190987 1.5773389 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.7528170180 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.85D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417768/Gau-28564.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000032 0.000034 0.001388 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.187529343 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0103 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 -0.000428087 -0.000481997 0.000089635 2 6 -0.000114285 0.000298820 -0.000176200 3 6 0.000290713 -0.000177611 0.000049122 4 6 -0.000419545 -0.000217251 -0.000032095 5 6 0.000455852 0.000467757 -0.000117188 6 6 -0.000035037 -0.000061889 0.000026238 7 1 0.000167536 -0.000039781 -0.000079670 8 1 -0.000134896 -0.000050471 -0.000107216 9 1 0.000031041 0.000081953 -0.000003715 10 1 -0.000000859 -0.000012440 0.000086327 11 1 0.000053676 0.000035638 -0.000000888 12 1 0.000257759 -0.000142986 0.000063040 13 1 -0.000059185 0.000281991 0.000009878 14 1 0.000009395 -0.000079545 0.000112754 15 1 -0.000077619 0.000146001 0.000177959 16 1 0.000088411 -0.000190224 -0.000102957 17 6 0.000045382 0.000099766 -0.000001069 18 1 -0.000019331 -0.000027518 -0.000166383 19 1 0.000014281 -0.000050485 0.000048481 20 1 -0.000191229 0.000059263 0.000054567 21 1 0.000066025 0.000061009 0.000069378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481997 RMS 0.000170996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357628 RMS 0.000080358 Search for a local minimum. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.08D-05 DEPred=-5.13D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 9.68D-02 DXNew= 8.4853D-01 2.9031D-01 Trust test= 9.91D-01 RLast= 9.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00228 0.00333 0.00340 0.00491 0.01997 Eigenvalues --- 0.02008 0.03724 0.03818 0.04031 0.04127 Eigenvalues --- 0.04439 0.04902 0.05187 0.05399 0.05419 Eigenvalues --- 0.05462 0.05498 0.05529 0.05617 0.06087 Eigenvalues --- 0.06316 0.07042 0.07134 0.07279 0.09235 Eigenvalues --- 0.10293 0.12326 0.14825 0.15946 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16496 0.18341 Eigenvalues --- 0.20582 0.26209 0.26529 0.27451 0.28564 Eigenvalues --- 0.28924 0.29214 0.30183 0.31692 0.31776 Eigenvalues --- 0.31859 0.31934 0.31962 0.31979 0.31990 Eigenvalues --- 0.32084 0.32161 0.32164 0.32187 0.32203 Eigenvalues --- 0.32209 0.33485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.36665866D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45226 -0.45226 Iteration 1 RMS(Cart)= 0.00538735 RMS(Int)= 0.00001976 Iteration 2 RMS(Cart)= 0.00002273 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92968 0.00001 -0.00103 0.00044 -0.00059 2.92909 R2 2.92070 0.00036 -0.00009 0.00122 0.00113 2.92183 R3 2.89023 0.00011 -0.00124 0.00123 -0.00001 2.89022 R4 2.08212 0.00004 0.00030 -0.00009 0.00022 2.08234 R5 2.94202 0.00019 -0.00028 0.00084 0.00056 2.94258 R6 2.07011 0.00022 -0.00056 0.00109 0.00052 2.07063 R7 2.07386 0.00008 -0.00026 0.00044 0.00018 2.07404 R8 2.92086 0.00002 -0.00092 0.00097 0.00005 2.92091 R9 2.06903 0.00021 -0.00063 0.00112 0.00049 2.06951 R10 2.07108 0.00013 -0.00066 0.00087 0.00021 2.07129 R11 2.90978 -0.00005 -0.00168 0.00113 -0.00054 2.90924 R12 2.07740 0.00004 0.00007 0.00009 0.00016 2.07757 R13 2.07065 0.00030 -0.00050 0.00129 0.00079 2.07145 R14 2.88907 0.00015 -0.00151 0.00157 0.00006 2.88913 R15 2.08383 0.00003 0.00059 -0.00032 0.00027 2.08410 R16 2.07194 0.00018 -0.00043 0.00087 0.00044 2.07239 R17 2.07136 0.00018 -0.00063 0.00099 0.00036 2.07172 R18 2.07469 0.00008 0.00063 -0.00018 0.00045 2.07514 R19 2.07148 0.00017 -0.00051 0.00088 0.00037 2.07185 R20 2.07463 0.00006 0.00046 -0.00013 0.00033 2.07497 R21 2.07207 0.00021 -0.00042 0.00094 0.00052 2.07259 A1 1.81399 -0.00006 -0.00137 0.00087 -0.00052 1.81347 A2 1.98567 0.00003 -0.00075 0.00106 0.00032 1.98599 A3 1.89086 -0.00004 -0.00029 -0.00100 -0.00128 1.88958 A4 2.01020 0.00012 -0.00101 0.00191 0.00091 2.01111 A5 1.86688 -0.00005 0.00135 -0.00162 -0.00028 1.86660 A6 1.88971 -0.00001 0.00210 -0.00145 0.00064 1.89035 A7 1.85555 0.00008 -0.00136 0.00132 -0.00008 1.85547 A8 1.94406 0.00003 -0.00074 0.00177 0.00104 1.94509 A9 1.91711 -0.00007 0.00143 -0.00240 -0.00096 1.91615 A10 1.96391 -0.00005 -0.00091 0.00057 -0.00033 1.96358 A11 1.92761 -0.00006 0.00018 -0.00117 -0.00098 1.92663 A12 1.85646 0.00006 0.00147 -0.00022 0.00124 1.85770 A13 1.84147 -0.00005 0.00033 0.00038 0.00068 1.84215 A14 1.96385 -0.00006 -0.00211 0.00024 -0.00186 1.96199 A15 1.92421 0.00002 -0.00019 0.00008 -0.00010 1.92411 A16 1.95335 0.00005 -0.00041 -0.00014 -0.00054 1.95281 A17 1.92403 0.00001 0.00090 -0.00012 0.00079 1.92481 A18 1.85811 0.00003 0.00148 -0.00045 0.00103 1.85914 A19 1.82746 0.00010 -0.00067 0.00250 0.00180 1.82927 A20 1.92505 -0.00004 0.00008 -0.00076 -0.00068 1.92437 A21 1.97263 -0.00004 -0.00049 -0.00007 -0.00056 1.97207 A22 1.90008 -0.00004 0.00266 -0.00253 0.00013 1.90021 A23 1.97181 0.00001 -0.00116 0.00112 -0.00004 1.97177 A24 1.86659 0.00001 -0.00023 -0.00040 -0.00064 1.86595 A25 1.78835 0.00002 -0.00132 0.00228 0.00094 1.78929 A26 2.00832 0.00000 -0.00158 0.00154 -0.00003 2.00828 A27 1.88090 -0.00005 0.00054 -0.00177 -0.00123 1.87967 A28 1.99364 0.00007 0.00010 0.00088 0.00098 1.99462 A29 1.88968 -0.00007 0.00096 -0.00195 -0.00098 1.88870 A30 1.89605 0.00002 0.00135 -0.00119 0.00015 1.89621 A31 1.94142 0.00008 -0.00076 0.00114 0.00037 1.94179 A32 1.95165 -0.00002 -0.00219 0.00142 -0.00077 1.95088 A33 1.93424 -0.00002 0.00135 -0.00120 0.00014 1.93438 A34 1.87493 -0.00001 0.00117 -0.00068 0.00049 1.87542 A35 1.87833 -0.00004 0.00023 -0.00047 -0.00025 1.87808 A36 1.88009 0.00001 0.00031 -0.00029 0.00002 1.88011 A37 1.95111 0.00006 -0.00140 0.00143 0.00002 1.95114 A38 1.93470 -0.00007 0.00149 -0.00157 -0.00009 1.93461 A39 1.94152 0.00004 -0.00154 0.00136 -0.00018 1.94134 A40 1.88129 -0.00000 0.00055 -0.00045 0.00011 1.88140 A41 1.87471 -0.00003 0.00094 -0.00061 0.00033 1.87504 A42 1.87731 -0.00001 0.00005 -0.00024 -0.00019 1.87712 D1 0.42535 -0.00010 0.00743 -0.00116 0.00625 0.43160 D2 2.57049 -0.00009 0.00496 0.00147 0.00642 2.57691 D3 -1.66046 -0.00004 0.00722 0.00077 0.00798 -1.65247 D4 2.62498 0.00002 0.00468 0.00254 0.00722 2.63219 D5 -1.51307 0.00003 0.00221 0.00517 0.00739 -1.50568 D6 0.53917 0.00009 0.00448 0.00447 0.00895 0.54812 D7 -1.55581 0.00000 0.00667 0.00068 0.00734 -1.54848 D8 0.58933 0.00002 0.00420 0.00331 0.00751 0.59684 D9 2.64157 0.00007 0.00646 0.00261 0.00907 2.65064 D10 -0.68878 0.00013 -0.00676 0.00674 -0.00002 -0.68879 D11 -2.86287 0.00002 -0.00498 0.00308 -0.00190 -2.86477 D12 1.30227 0.00004 -0.00607 0.00490 -0.00116 1.30111 D13 -2.87280 0.00006 -0.00413 0.00352 -0.00061 -2.87341 D14 1.23629 -0.00005 -0.00235 -0.00014 -0.00249 1.23380 D15 -0.88175 -0.00003 -0.00344 0.00168 -0.00176 -0.88351 D16 1.30952 0.00003 -0.00714 0.00534 -0.00180 1.30772 D17 -0.86457 -0.00008 -0.00536 0.00168 -0.00368 -0.86826 D18 -2.98262 -0.00006 -0.00645 0.00351 -0.00295 -2.98557 D19 3.12161 -0.00001 0.00702 -0.00383 0.00320 3.12481 D20 -1.06214 -0.00001 0.00780 -0.00451 0.00330 -1.05884 D21 1.02587 -0.00004 0.00784 -0.00496 0.00288 1.02875 D22 -1.06975 0.00003 0.00378 -0.00032 0.00345 -1.06629 D23 1.02969 0.00002 0.00456 -0.00100 0.00355 1.03324 D24 3.11769 -0.00000 0.00459 -0.00145 0.00314 3.12083 D25 1.01857 0.00003 0.00638 -0.00222 0.00416 1.02273 D26 3.11800 0.00003 0.00716 -0.00290 0.00426 3.12226 D27 -1.07718 0.00000 0.00720 -0.00335 0.00384 -1.07334 D28 0.00203 -0.00000 -0.00555 -0.00476 -0.01031 -0.00828 D29 2.13666 -0.00001 -0.00709 -0.00453 -0.01162 2.12504 D30 -2.07514 0.00001 -0.00671 -0.00489 -0.01159 -2.08673 D31 -2.13057 -0.00007 -0.00315 -0.00820 -0.01135 -2.14192 D32 0.00406 -0.00007 -0.00469 -0.00797 -0.01266 -0.00860 D33 2.07544 -0.00006 -0.00431 -0.00832 -0.01263 2.06282 D34 2.08098 -0.00007 -0.00454 -0.00749 -0.01203 2.06894 D35 -2.06758 -0.00008 -0.00607 -0.00726 -0.01334 -2.08092 D36 0.00380 -0.00007 -0.00570 -0.00762 -0.01331 -0.00951 D37 -0.43196 0.00002 0.00132 0.00880 0.01013 -0.42183 D38 1.60954 0.00001 0.00410 0.00685 0.01095 1.62049 D39 -2.58516 -0.00003 0.00352 0.00575 0.00928 -2.57588 D40 -2.57332 0.00009 0.00394 0.00833 0.01228 -2.56104 D41 -0.53182 0.00008 0.00672 0.00638 0.01310 -0.51872 D42 1.55666 0.00004 0.00614 0.00528 0.01143 1.56810 D43 1.64533 0.00002 0.00176 0.00906 0.01082 1.65615 D44 -2.59635 0.00001 0.00454 0.00710 0.01164 -2.58471 D45 -0.50786 -0.00004 0.00396 0.00601 0.00997 -0.49790 D46 0.69596 -0.00008 0.00314 -0.00942 -0.00629 0.68967 D47 2.87973 -0.00002 0.00029 -0.00538 -0.00509 2.87464 D48 -1.28864 -0.00000 0.00277 -0.00773 -0.00496 -1.29360 D49 -1.36264 -0.00007 0.00214 -0.00865 -0.00651 -1.36915 D50 0.82113 -0.00001 -0.00071 -0.00460 -0.00531 0.81582 D51 2.93595 0.00001 0.00177 -0.00695 -0.00519 2.93076 D52 2.84969 -0.00006 0.00137 -0.00714 -0.00578 2.84391 D53 -1.24972 0.00000 -0.00148 -0.00310 -0.00458 -1.25430 D54 0.86509 0.00002 0.00100 -0.00545 -0.00445 0.86064 D55 3.10582 0.00005 0.00627 0.00019 0.00645 3.11227 D56 -1.08105 0.00007 0.00574 0.00107 0.00681 -1.07424 D57 1.01691 0.00006 0.00559 0.00083 0.00642 1.02333 D58 1.04371 -0.00004 0.00918 -0.00472 0.00446 1.04817 D59 3.14003 -0.00001 0.00865 -0.00384 0.00482 -3.13834 D60 -1.04521 -0.00003 0.00850 -0.00408 0.00443 -1.04077 D61 -1.06758 -0.00001 0.00691 -0.00195 0.00496 -1.06262 D62 1.02874 0.00002 0.00638 -0.00106 0.00532 1.03406 D63 3.12670 0.00000 0.00623 -0.00130 0.00493 3.13162 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.022544 0.001800 NO RMS Displacement 0.005386 0.001200 NO Predicted change in Energy=-6.873010D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006040 -0.012737 0.003825 2 6 0 -0.005636 -0.017420 1.553825 3 6 0 1.488666 0.010557 1.990838 4 6 0 2.304232 0.018189 0.677858 5 6 0 1.369139 -0.612611 -0.369886 6 6 0 1.803128 -0.385005 -1.818082 7 1 0 2.796806 -0.808923 -2.006655 8 1 0 1.108035 -0.847670 -2.528485 9 1 0 1.850705 0.687830 -2.047485 10 1 0 1.323510 -1.698388 -0.181984 11 1 0 2.530801 1.050908 0.376459 12 1 0 3.262983 -0.505783 0.766312 13 1 0 1.723026 0.874258 2.622049 14 1 0 1.727817 -0.881232 2.581524 15 1 0 -0.576436 0.826470 1.957145 16 1 0 -0.494913 -0.927961 1.922756 17 6 0 -1.214401 -0.717162 -0.614916 18 1 0 -1.190378 -0.679854 -1.710394 19 1 0 -1.246554 -1.773146 -0.315716 20 1 0 -2.153710 -0.252842 -0.290870 21 1 0 -0.003288 1.034704 -0.338372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550007 0.000000 3 C 2.486546 1.557146 0.000000 4 C 2.406789 2.470643 1.545679 0.000000 5 C 1.546165 2.438221 2.444513 1.539505 0.000000 6 C 2.594421 3.844022 3.842295 2.577477 1.528863 7 H 3.540041 4.599693 4.285176 2.851904 2.180776 8 H 2.889787 4.312172 4.615811 3.530047 2.187001 9 H 2.854150 4.112519 4.110696 2.842815 2.176555 10 H 2.154912 2.757773 2.769282 2.155871 1.102860 11 H 2.775926 2.993498 2.185085 1.099402 2.161895 12 H 3.392785 3.397432 2.216815 1.096163 2.211109 13 H 3.260602 2.219114 1.095140 2.202392 3.359716 14 H 3.225690 2.192532 1.096080 2.182924 2.985235 15 H 2.201153 1.095732 2.220697 3.253942 3.357274 16 H 2.181496 1.097536 2.195458 3.206272 2.971589 17 C 1.529441 2.579571 3.824408 3.820050 2.597239 18 H 2.187749 3.535188 4.620937 4.289907 2.890088 19 H 2.177159 2.849146 3.997901 4.099286 2.862101 20 H 2.181051 2.841223 4.306098 4.570026 3.542054 21 H 1.101925 2.165035 2.949580 2.718579 2.144340 6 7 8 9 10 6 C 0.000000 7 H 1.096660 0.000000 8 H 1.096305 1.767980 0.000000 9 H 1.098119 1.771171 1.772196 0.000000 10 H 2.152168 2.508222 2.505238 3.074422 0.000000 11 H 2.721648 3.034628 3.750675 2.543592 3.054185 12 H 2.970666 2.828173 3.951755 3.367001 2.466400 13 H 4.615942 5.040933 5.465459 4.674997 3.826319 14 H 4.428142 4.711619 5.147567 4.889252 2.910014 15 H 4.624103 5.455729 5.075535 4.684794 3.815832 16 H 4.423760 5.127363 4.731747 4.886257 2.886199 17 C 3.265489 4.246781 3.012058 3.663487 2.755219 18 H 3.009918 4.000258 2.445432 3.351474 3.113372 19 H 3.672138 4.487512 3.361092 4.318384 2.574626 20 H 4.243396 5.268848 3.999966 4.472796 3.767296 21 H 2.732810 3.744684 3.094344 2.545325 3.042144 11 12 13 14 15 11 H 0.000000 12 H 1.763906 0.000000 13 H 2.392985 2.778442 0.000000 14 H 3.039780 2.406801 1.755965 0.000000 15 H 3.493402 4.234869 2.394140 2.935247 0.000000 16 H 3.932162 3.954412 2.942152 2.318768 1.756660 17 C 4.258572 4.690356 4.651778 4.347504 3.066805 18 H 4.604093 5.098705 5.447316 5.193936 4.012079 19 H 4.766844 4.807589 4.945465 4.246927 3.517522 20 H 4.908131 5.524688 4.978408 4.869474 2.950641 21 H 2.633031 3.776500 3.430742 3.897862 2.375133 16 17 18 19 20 16 H 0.000000 17 C 2.646106 0.000000 18 H 3.707425 1.096377 0.000000 19 H 2.507999 1.098024 1.773012 0.000000 20 H 2.847373 1.096768 1.767879 1.770557 0.000000 21 H 3.034212 2.147628 2.496264 3.070870 2.506860 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 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 0.359236 0.705856 0.339801 2 6 0 -1.087255 1.202849 0.088440 3 6 0 -1.961925 -0.072180 -0.095840 4 6 0 -0.989310 -1.265435 0.043038 5 6 0 0.392066 -0.691577 -0.321054 6 6 0 1.568942 -1.575839 0.091818 7 1 0 1.514875 -2.559845 -0.389297 8 1 0 2.530755 -1.127565 -0.183592 9 1 0 1.574084 -1.737029 1.178030 10 1 0 0.427415 -0.545029 -1.413563 11 1 0 -0.964968 -1.617511 1.084255 12 1 0 -1.273121 -2.123556 -0.577167 13 1 0 -2.780135 -0.125770 0.630102 14 1 0 -2.425756 -0.073626 -1.088941 15 1 0 -1.440396 1.838888 0.907814 16 1 0 -1.115639 1.820344 -0.818467 17 6 0 1.437803 1.678847 -0.138918 18 1 0 2.446458 1.303239 0.069829 19 1 0 1.359676 1.847160 -1.221150 20 1 0 1.341269 2.653254 0.355158 21 1 0 0.488138 0.551913 1.423279 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0668611 2.7179815 1.5764532 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.7059109057 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.86D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417768/Gau-28564.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000022 -0.000009 0.001349 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.187539532 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0103 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 -0.000095580 -0.000153526 0.000135129 2 6 0.000005968 0.000221699 -0.000130190 3 6 0.000021051 -0.000194548 0.000204813 4 6 0.000008180 0.000088404 -0.000083339 5 6 0.000023159 0.000078507 0.000011195 6 6 0.000015924 0.000006794 -0.000004623 7 1 0.000013816 0.000004102 -0.000048056 8 1 0.000015012 -0.000016054 -0.000063311 9 1 -0.000010406 -0.000060248 0.000037374 10 1 -0.000019331 0.000020186 -0.000037561 11 1 0.000047638 -0.000021601 -0.000024970 12 1 0.000009891 -0.000032418 -0.000012030 13 1 0.000029028 0.000060788 -0.000047011 14 1 0.000007944 0.000075076 0.000138298 15 1 -0.000063741 -0.000068610 0.000089662 16 1 0.000020959 -0.000087627 -0.000074780 17 6 0.000007804 0.000066241 0.000007885 18 1 -0.000056482 -0.000018815 -0.000025101 19 1 0.000032985 0.000045630 -0.000011305 20 1 -0.000033587 -0.000013561 -0.000018865 21 1 0.000019767 -0.000000419 -0.000043213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221699 RMS 0.000070857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172403 RMS 0.000037416 Search for a local minimum. Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.02D-05 DEPred=-6.87D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 6.06D-02 DXNew= 8.4853D-01 1.8186D-01 Trust test= 1.48D+00 RLast= 6.06D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00074 0.00339 0.00374 0.00495 0.01984 Eigenvalues --- 0.02052 0.03691 0.03820 0.03953 0.04161 Eigenvalues --- 0.04432 0.04928 0.05209 0.05407 0.05439 Eigenvalues --- 0.05497 0.05505 0.05592 0.05612 0.06076 Eigenvalues --- 0.06710 0.07117 0.07211 0.07472 0.09245 Eigenvalues --- 0.10413 0.12320 0.14948 0.15981 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.16887 0.18349 Eigenvalues --- 0.20480 0.26416 0.27073 0.27438 0.28599 Eigenvalues --- 0.29122 0.29221 0.30104 0.31689 0.31810 Eigenvalues --- 0.31875 0.31930 0.31966 0.31981 0.31991 Eigenvalues --- 0.32095 0.32161 0.32185 0.32203 0.32209 Eigenvalues --- 0.32960 0.35036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.16004493D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.89251 -0.10749 Iteration 1 RMS(Cart)= 0.01477627 RMS(Int)= 0.00014491 Iteration 2 RMS(Cart)= 0.00017805 RMS(Int)= 0.00003576 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92909 -0.00000 -0.00143 -0.00017 -0.00160 2.92749 R2 2.92183 0.00007 0.00223 -0.00088 0.00137 2.92320 R3 2.89022 0.00002 -0.00031 -0.00015 -0.00047 2.88976 R4 2.08234 0.00001 0.00050 -0.00011 0.00039 2.08273 R5 2.94258 0.00012 0.00105 0.00027 0.00129 2.94387 R6 2.07063 0.00001 0.00091 -0.00063 0.00029 2.07092 R7 2.07404 0.00004 0.00031 -0.00007 0.00023 2.07428 R8 2.92091 0.00017 -0.00011 0.00147 0.00135 2.92226 R9 2.06951 0.00003 0.00082 -0.00053 0.00029 2.06981 R10 2.07129 0.00002 0.00026 -0.00034 -0.00008 2.07121 R11 2.90924 0.00006 -0.00148 0.00085 -0.00060 2.90864 R12 2.07757 -0.00000 0.00035 -0.00024 0.00011 2.07768 R13 2.07145 0.00002 0.00147 -0.00081 0.00066 2.07211 R14 2.88913 0.00007 -0.00023 0.00007 -0.00016 2.88897 R15 2.08410 -0.00002 0.00068 -0.00034 0.00034 2.08445 R16 2.07239 0.00002 0.00079 -0.00047 0.00032 2.07270 R17 2.07172 0.00004 0.00057 -0.00033 0.00024 2.07196 R18 2.07514 -0.00007 0.00105 -0.00077 0.00028 2.07542 R19 2.07185 0.00002 0.00062 -0.00039 0.00022 2.07208 R20 2.07497 -0.00005 0.00078 -0.00058 0.00020 2.07516 R21 2.07259 0.00002 0.00094 -0.00056 0.00038 2.07297 A1 1.81347 -0.00001 -0.00137 -0.00118 -0.00265 1.81082 A2 1.98599 0.00001 0.00047 -0.00002 0.00050 1.98649 A3 1.88958 0.00001 -0.00262 0.00194 -0.00068 1.88891 A4 2.01111 0.00003 0.00157 -0.00035 0.00127 2.01238 A5 1.86660 -0.00001 -0.00023 0.00044 0.00022 1.86682 A6 1.89035 -0.00002 0.00179 -0.00063 0.00113 1.89149 A7 1.85547 0.00008 -0.00047 -0.00018 -0.00084 1.85463 A8 1.94509 0.00000 0.00190 0.00064 0.00260 1.94769 A9 1.91615 -0.00006 -0.00157 -0.00076 -0.00229 1.91387 A10 1.96358 -0.00002 -0.00088 0.00114 0.00032 1.96391 A11 1.92663 -0.00002 -0.00192 0.00031 -0.00157 1.92505 A12 1.85770 0.00001 0.00283 -0.00116 0.00164 1.85934 A13 1.84215 -0.00010 0.00145 -0.00070 0.00055 1.84271 A14 1.96199 0.00004 -0.00422 0.00107 -0.00309 1.95890 A15 1.92411 0.00003 -0.00024 0.00081 0.00062 1.92472 A16 1.95281 0.00001 -0.00118 -0.00104 -0.00217 1.95064 A17 1.92481 0.00007 0.00179 0.00149 0.00333 1.92815 A18 1.85914 -0.00004 0.00242 -0.00151 0.00088 1.86002 A19 1.82927 0.00003 0.00344 0.00017 0.00349 1.83275 A20 1.92437 0.00003 -0.00135 0.00089 -0.00044 1.92393 A21 1.97207 -0.00002 -0.00124 0.00023 -0.00096 1.97111 A22 1.90021 -0.00002 0.00090 -0.00047 0.00046 1.90067 A23 1.97177 -0.00002 -0.00035 -0.00063 -0.00093 1.97084 A24 1.86595 -0.00000 -0.00134 -0.00018 -0.00153 1.86441 A25 1.78929 0.00000 0.00156 -0.00095 0.00055 1.78984 A26 2.00828 0.00003 -0.00044 0.00040 -0.00000 2.00828 A27 1.87967 -0.00002 -0.00233 0.00060 -0.00173 1.87795 A28 1.99462 -0.00001 0.00198 -0.00092 0.00108 1.99570 A29 1.88870 0.00001 -0.00173 0.00160 -0.00013 1.88856 A30 1.89621 -0.00002 0.00063 -0.00055 0.00007 1.89628 A31 1.94179 0.00006 0.00056 0.00019 0.00075 1.94254 A32 1.95088 0.00007 -0.00205 0.00122 -0.00083 1.95005 A33 1.93438 -0.00006 0.00061 -0.00067 -0.00006 1.93432 A34 1.87542 -0.00006 0.00126 -0.00078 0.00047 1.87590 A35 1.87808 -0.00001 -0.00044 0.00002 -0.00042 1.87766 A36 1.88011 -0.00001 0.00012 -0.00003 0.00009 1.88020 A37 1.95114 0.00008 -0.00028 0.00072 0.00043 1.95157 A38 1.93461 -0.00006 0.00018 -0.00046 -0.00027 1.93434 A39 1.94134 0.00005 -0.00072 0.00046 -0.00026 1.94108 A40 1.88140 -0.00002 0.00035 -0.00029 0.00006 1.88146 A41 1.87504 -0.00006 0.00089 -0.00062 0.00027 1.87531 A42 1.87712 0.00000 -0.00037 0.00015 -0.00023 1.87690 D1 0.43160 -0.00001 0.01427 0.00848 0.02273 0.45433 D2 2.57691 0.00002 0.01402 0.01015 0.02414 2.60105 D3 -1.65247 -0.00001 0.01768 0.00863 0.02632 -1.62616 D4 2.63219 0.00002 0.01555 0.00718 0.02272 2.65492 D5 -1.50568 0.00005 0.01530 0.00884 0.02413 -1.48155 D6 0.54812 0.00003 0.01896 0.00733 0.02631 0.57443 D7 -1.54848 0.00000 0.01626 0.00774 0.02400 -1.52447 D8 0.59684 0.00003 0.01601 0.00940 0.02541 0.62225 D9 2.65064 0.00001 0.01968 0.00789 0.02758 2.67822 D10 -0.68879 0.00002 -0.00164 -0.00550 -0.00710 -0.69589 D11 -2.86477 0.00001 -0.00498 -0.00389 -0.00886 -2.87363 D12 1.30111 0.00002 -0.00377 -0.00390 -0.00767 1.29344 D13 -2.87341 -0.00001 -0.00220 -0.00437 -0.00655 -2.87996 D14 1.23380 -0.00001 -0.00554 -0.00276 -0.00831 1.22549 D15 -0.88351 -0.00000 -0.00433 -0.00277 -0.00712 -0.89062 D16 1.30772 0.00001 -0.00530 -0.00367 -0.00896 1.29877 D17 -0.86826 0.00001 -0.00864 -0.00206 -0.01071 -0.87897 D18 -2.98557 0.00002 -0.00743 -0.00207 -0.00952 -2.99508 D19 3.12481 -0.00000 0.00807 -0.00329 0.00480 3.12961 D20 -1.05884 -0.00001 0.00845 -0.00349 0.00498 -1.05386 D21 1.02875 -0.00002 0.00762 -0.00330 0.00435 1.03309 D22 -1.06629 0.00001 0.00781 -0.00518 0.00260 -1.06369 D23 1.03324 0.00001 0.00819 -0.00537 0.00279 1.03602 D24 3.12083 0.00000 0.00736 -0.00519 0.00215 3.12298 D25 1.02273 -0.00000 0.00983 -0.00530 0.00454 1.02727 D26 3.12226 -0.00001 0.01021 -0.00549 0.00472 3.12698 D27 -1.07334 -0.00002 0.00939 -0.00531 0.00408 -1.06925 D28 -0.00828 0.00001 -0.02195 -0.00794 -0.02988 -0.03816 D29 2.12504 -0.00003 -0.02493 -0.00907 -0.03401 2.09104 D30 -2.08673 -0.00003 -0.02478 -0.00973 -0.03449 -2.12122 D31 -2.14192 -0.00004 -0.02345 -0.00931 -0.03274 -2.17466 D32 -0.00860 -0.00007 -0.02643 -0.01043 -0.03686 -0.04546 D33 2.06282 -0.00008 -0.02628 -0.01110 -0.03734 2.02547 D34 2.06894 -0.00002 -0.02515 -0.00880 -0.03396 2.03499 D35 -2.08092 -0.00006 -0.02813 -0.00992 -0.03808 -2.11900 D36 -0.00951 -0.00006 -0.02798 -0.01058 -0.03856 -0.04807 D37 -0.42183 -0.00000 0.02058 0.00464 0.02522 -0.39661 D38 1.62049 0.00000 0.02287 0.00461 0.02747 1.64796 D39 -2.57588 0.00001 0.01940 0.00516 0.02457 -2.55131 D40 -2.56104 0.00001 0.02550 0.00440 0.02993 -2.53112 D41 -0.51872 0.00002 0.02779 0.00437 0.03217 -0.48655 D42 1.56810 0.00002 0.02432 0.00492 0.02927 1.59737 D43 1.65615 0.00002 0.02206 0.00598 0.02803 1.68418 D44 -2.58471 0.00002 0.02435 0.00595 0.03027 -2.55444 D45 -0.49790 0.00003 0.02088 0.00650 0.02738 -0.47052 D46 0.68967 0.00000 -0.01183 0.00065 -0.01123 0.67845 D47 2.87464 0.00004 -0.01012 -0.00007 -0.01020 2.86444 D48 -1.29360 0.00002 -0.00927 -0.00021 -0.00949 -1.30309 D49 -1.36915 -0.00004 -0.01252 -0.00025 -0.01278 -1.38193 D50 0.81582 -0.00000 -0.01080 -0.00097 -0.01176 0.80406 D51 2.93076 -0.00002 -0.00995 -0.00111 -0.01105 2.91971 D52 2.84391 -0.00001 -0.01123 0.00067 -0.01059 2.83332 D53 -1.25430 0.00002 -0.00952 -0.00004 -0.00956 -1.26387 D54 0.86064 0.00000 -0.00867 -0.00019 -0.00886 0.85178 D55 3.11227 -0.00000 0.01439 -0.00631 0.00807 3.12034 D56 -1.07424 0.00001 0.01498 -0.00634 0.00863 -1.06561 D57 1.02333 0.00001 0.01417 -0.00601 0.00815 1.03148 D58 1.04817 -0.00002 0.01111 -0.00463 0.00650 1.05467 D59 -3.13834 -0.00001 0.01170 -0.00466 0.00705 -3.13129 D60 -1.04077 -0.00001 0.01088 -0.00433 0.00657 -1.03420 D61 -1.06262 -0.00001 0.01156 -0.00566 0.00589 -1.05672 D62 1.03406 -0.00000 0.01215 -0.00570 0.00645 1.04051 D63 3.13162 -0.00000 0.01134 -0.00537 0.00597 3.13759 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.058838 0.001800 NO RMS Displacement 0.014775 0.001200 NO Predicted change in Energy=-1.096655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006082 -0.013577 0.006069 2 6 0 -0.005347 -0.031663 1.555122 3 6 0 1.489169 0.022932 1.991327 4 6 0 2.305695 0.014020 0.678109 5 6 0 1.369102 -0.614236 -0.369355 6 6 0 1.801329 -0.387183 -1.818073 7 1 0 2.791260 -0.818400 -2.010736 8 1 0 1.099969 -0.842760 -2.527092 9 1 0 1.856924 0.685858 -2.045404 10 1 0 1.321185 -1.700130 -0.181635 11 1 0 2.543904 1.042636 0.371489 12 1 0 3.259787 -0.518222 0.771752 13 1 0 1.710922 0.905122 2.601436 14 1 0 1.738347 -0.851291 2.603653 15 1 0 -0.593760 0.795334 1.968410 16 1 0 -0.473110 -0.957628 1.913790 17 6 0 -1.215812 -0.709437 -0.619043 18 1 0 -1.189397 -0.666883 -1.714393 19 1 0 -1.253140 -1.766802 -0.324983 20 1 0 -2.153911 -0.242697 -0.294288 21 1 0 0.000457 1.037190 -0.326406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549159 0.000000 3 C 2.485630 1.557830 0.000000 4 C 2.407637 2.472277 1.546395 0.000000 5 C 1.546889 2.435593 2.448105 1.539186 0.000000 6 C 2.594958 3.843035 3.844108 2.578037 1.528777 7 H 3.541238 4.599490 4.291828 2.856323 2.181364 8 H 2.885792 4.306282 4.617034 3.530037 2.186432 9 H 2.858067 4.116634 4.107300 2.840825 2.176547 10 H 2.154375 2.749509 2.778295 2.155628 1.103042 11 H 2.784160 3.008951 2.185438 1.099459 2.161997 12 H 3.392173 3.392862 2.217048 1.096514 2.210437 13 H 3.244695 2.217639 1.095294 2.201592 3.354235 14 H 3.239173 2.193554 1.096037 2.185947 3.005214 15 H 2.202382 1.095884 2.221649 3.268359 3.362271 16 H 2.179162 1.097660 2.195005 3.192611 2.953712 17 C 1.529193 2.579068 3.829793 3.821911 2.598689 18 H 2.187929 3.534856 4.624167 4.289914 2.890989 19 H 2.176820 2.846487 4.011071 4.104001 2.864704 20 H 2.180798 2.842742 4.308901 4.571602 3.543346 21 H 1.102131 2.163937 2.935450 2.714784 2.145284 6 7 8 9 10 6 C 0.000000 7 H 1.096828 0.000000 8 H 1.096432 1.768526 0.000000 9 H 1.098266 1.771152 1.772478 0.000000 10 H 2.152277 2.506826 2.507028 3.074670 0.000000 11 H 2.718452 3.033089 3.747190 2.537834 3.053482 12 H 2.975141 2.837580 3.956325 3.369600 2.462525 13 H 4.605463 5.040812 5.452537 4.654301 3.832065 14 H 4.446462 4.733105 5.170313 4.898022 2.941493 15 H 4.633817 5.467733 5.075590 4.704099 3.810125 16 H 4.407412 5.106603 4.712664 4.879070 2.856853 17 C 3.262615 4.243266 3.003542 3.663750 2.758469 18 H 3.005565 3.994547 2.435694 3.349559 3.117686 19 H 3.669120 4.483124 3.352649 4.318320 2.579175 20 H 4.241075 5.266151 3.991644 4.473860 3.770026 21 H 2.738074 3.750835 3.096151 2.554381 3.042730 11 12 13 14 15 11 H 0.000000 12 H 1.763229 0.000000 13 H 2.384415 2.787945 0.000000 14 H 3.036188 2.404490 1.756628 0.000000 15 H 3.529342 4.243495 2.392559 2.924659 0.000000 16 H 3.934733 3.928339 2.951727 2.319000 1.757959 17 C 4.264549 4.690614 4.641558 4.374122 3.057156 18 H 4.605529 5.098848 5.432259 5.220269 4.006982 19 H 4.774469 4.809188 4.948613 4.285331 3.501282 20 H 4.915771 5.524535 4.963834 4.890616 2.937922 21 H 2.637463 3.774717 3.393434 3.895108 2.382807 16 17 18 19 20 16 H 0.000000 17 C 2.651122 0.000000 18 H 3.709624 1.096495 0.000000 19 H 2.505057 1.098128 1.773230 0.000000 20 H 2.865629 1.096970 1.768310 1.770658 0.000000 21 H 3.036781 2.148407 2.499225 3.071461 2.506081 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 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 0.362128 0.704308 0.338374 2 6 0 -1.077838 1.210776 0.074026 3 6 0 -1.965266 -0.059911 -0.083011 4 6 0 -0.997766 -1.259971 0.040022 5 6 0 0.387106 -0.694241 -0.322158 6 6 0 1.559242 -1.584657 0.090652 7 1 0 1.504734 -2.566085 -0.396032 8 1 0 2.523388 -1.136938 -0.177926 9 1 0 1.559078 -1.752136 1.176074 10 1 0 0.424078 -0.546478 -1.414633 11 1 0 -0.973595 -1.624129 1.077140 12 1 0 -1.289377 -2.110118 -0.588114 13 1 0 -2.763353 -0.103250 0.665886 14 1 0 -2.455850 -0.061879 -1.063124 15 1 0 -1.427149 1.870199 0.876588 16 1 0 -1.096718 1.804825 -0.848799 17 6 0 1.451922 1.668607 -0.131633 18 1 0 2.456252 1.283917 0.081995 19 1 0 1.381327 1.840060 -1.213994 20 1 0 1.360603 2.642933 0.364040 21 1 0 0.479411 0.549618 1.423274 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0693760 2.7154659 1.5751636 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.6654170309 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.87D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417768/Gau-28564.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 0.000193 -0.000031 0.003359 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.187555610 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0103 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 0.000363823 0.000058854 0.000269683 2 6 0.000355685 0.000195787 -0.000121316 3 6 -0.000527451 -0.000114409 0.000179577 4 6 0.000650431 0.000237535 -0.000041696 5 6 -0.000636819 -0.000205819 0.000090221 6 6 0.000101192 0.000108171 -0.000035699 7 1 -0.000092513 0.000025571 -0.000000753 8 1 0.000153791 -0.000007570 -0.000042147 9 1 -0.000060968 -0.000142153 0.000043761 10 1 -0.000028407 0.000094783 -0.000132129 11 1 -0.000039399 -0.000090111 -0.000039950 12 1 -0.000187610 0.000053702 -0.000070125 13 1 0.000124794 -0.000109566 -0.000048810 14 1 0.000048802 0.000180511 0.000128266 15 1 -0.000090244 -0.000219203 0.000025617 16 1 -0.000068996 -0.000011779 -0.000056689 17 6 -0.000087307 0.000000746 0.000043678 18 1 -0.000073364 0.000009272 0.000079667 19 1 0.000038906 0.000085321 -0.000070144 20 1 0.000074702 -0.000072796 -0.000077682 21 1 -0.000019048 -0.000076848 -0.000123329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650431 RMS 0.000179682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288214 RMS 0.000074468 Search for a local minimum. Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.61D-05 DEPred=-1.10D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 8.4853D-01 4.8653D-01 Trust test= 1.47D+00 RLast= 1.62D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00027 0.00339 0.00419 0.00501 0.01978 Eigenvalues --- 0.02099 0.03701 0.03818 0.03949 0.04164 Eigenvalues --- 0.04500 0.04951 0.05232 0.05407 0.05448 Eigenvalues --- 0.05497 0.05519 0.05592 0.05763 0.06100 Eigenvalues --- 0.06796 0.07133 0.07227 0.08012 0.09269 Eigenvalues --- 0.10505 0.12352 0.15129 0.15998 0.16000 Eigenvalues --- 0.16000 0.16011 0.16135 0.16974 0.18389 Eigenvalues --- 0.20514 0.26426 0.27091 0.28338 0.28919 Eigenvalues --- 0.29215 0.29795 0.29931 0.31754 0.31860 Eigenvalues --- 0.31891 0.31939 0.31968 0.31983 0.32074 Eigenvalues --- 0.32105 0.32161 0.32188 0.32203 0.32209 Eigenvalues --- 0.32770 0.39805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.81246821D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.94934 -2.00000 -0.23903 0.28969 Iteration 1 RMS(Cart)= 0.03109486 RMS(Int)= 0.00064889 Iteration 2 RMS(Cart)= 0.00079354 RMS(Int)= 0.00016886 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00016886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92749 -0.00011 -0.00244 -0.00184 -0.00430 2.92319 R2 2.92320 -0.00029 0.00267 -0.00167 0.00108 2.92428 R3 2.88976 0.00004 -0.00012 -0.00061 -0.00073 2.88902 R4 2.08273 -0.00004 0.00055 -0.00016 0.00039 2.08312 R5 2.94387 -0.00013 0.00267 -0.00168 0.00088 2.94475 R6 2.07092 -0.00011 0.00089 -0.00089 -0.00000 2.07092 R7 2.07428 0.00002 0.00061 -0.00030 0.00032 2.07459 R8 2.92226 0.00029 0.00322 0.00039 0.00357 2.92584 R9 2.06981 -0.00009 0.00095 -0.00096 -0.00001 2.06979 R10 2.07121 -0.00006 0.00025 -0.00093 -0.00068 2.07053 R11 2.90864 0.00022 -0.00007 0.00012 0.00013 2.90877 R12 2.07768 -0.00008 0.00016 -0.00054 -0.00038 2.07729 R13 2.07211 -0.00019 0.00157 -0.00129 0.00028 2.07239 R14 2.88897 0.00006 0.00065 -0.00094 -0.00029 2.88867 R15 2.08445 -0.00011 0.00028 -0.00021 0.00006 2.08451 R16 2.07270 -0.00009 0.00087 -0.00081 0.00006 2.07277 R17 2.07196 -0.00007 0.00086 -0.00095 -0.00010 2.07186 R18 2.07542 -0.00015 0.00012 0.00002 0.00014 2.07556 R19 2.07208 -0.00008 0.00074 -0.00086 -0.00012 2.07196 R20 2.07516 -0.00010 0.00007 0.00002 0.00009 2.07525 R21 2.07297 -0.00012 0.00099 -0.00089 0.00010 2.07307 A1 1.81082 0.00006 -0.00426 -0.00113 -0.00582 1.80500 A2 1.98649 -0.00001 0.00143 -0.00100 0.00067 1.98716 A3 1.88891 0.00003 -0.00107 0.00089 -0.00015 1.88876 A4 2.01238 -0.00006 0.00308 -0.00106 0.00220 2.01458 A5 1.86682 0.00002 -0.00043 0.00133 0.00095 1.86777 A6 1.89149 -0.00003 0.00083 0.00114 0.00186 1.89335 A7 1.85463 0.00009 -0.00077 -0.00098 -0.00264 1.85199 A8 1.94769 -0.00002 0.00549 -0.00026 0.00553 1.95323 A9 1.91387 -0.00007 -0.00533 0.00009 -0.00502 1.90885 A10 1.96391 0.00001 0.00122 0.00068 0.00218 1.96609 A11 1.92505 0.00004 -0.00314 0.00078 -0.00215 1.92290 A12 1.85934 -0.00004 0.00220 -0.00029 0.00178 1.86112 A13 1.84271 -0.00008 0.00083 0.00059 0.00051 1.84321 A14 1.95890 0.00011 -0.00458 -0.00029 -0.00462 1.95428 A15 1.92472 0.00005 0.00132 0.00061 0.00217 1.92690 A16 1.95064 -0.00004 -0.00395 -0.00093 -0.00463 1.94601 A17 1.92815 0.00006 0.00588 0.00050 0.00665 1.93479 A18 1.86002 -0.00009 0.00071 -0.00043 0.00014 1.86016 A19 1.83275 -0.00010 0.00713 -0.00065 0.00587 1.83862 A20 1.92393 0.00008 -0.00087 -0.00026 -0.00105 1.92288 A21 1.97111 0.00004 -0.00152 0.00064 -0.00062 1.97049 A22 1.90067 -0.00002 -0.00081 0.00059 -0.00005 1.90062 A23 1.97084 0.00001 -0.00107 -0.00076 -0.00165 1.96919 A24 1.86441 -0.00001 -0.00281 0.00044 -0.00248 1.86193 A25 1.78984 0.00000 0.00187 -0.00071 0.00087 1.79071 A26 2.00828 0.00010 0.00101 -0.00017 0.00102 2.00930 A27 1.87795 -0.00001 -0.00365 0.00086 -0.00280 1.87514 A28 1.99570 -0.00013 0.00200 -0.00199 0.00017 1.99587 A29 1.88856 0.00007 -0.00082 0.00142 0.00061 1.88917 A30 1.89628 -0.00003 -0.00074 0.00078 -0.00002 1.89625 A31 1.94254 -0.00001 0.00193 -0.00126 0.00067 1.94321 A32 1.95005 0.00017 -0.00018 -0.00054 -0.00072 1.94934 A33 1.93432 -0.00006 -0.00099 0.00109 0.00010 1.93442 A34 1.87590 -0.00010 0.00015 0.00006 0.00022 1.87611 A35 1.87766 0.00003 -0.00095 0.00046 -0.00049 1.87717 A36 1.88020 -0.00004 -0.00002 0.00023 0.00021 1.88041 A37 1.95157 0.00006 0.00174 -0.00133 0.00042 1.95199 A38 1.93434 -0.00002 -0.00148 0.00148 -0.00000 1.93434 A39 1.94108 0.00006 0.00049 -0.00070 -0.00021 1.94088 A40 1.88146 -0.00003 -0.00024 0.00020 -0.00004 1.88142 A41 1.87531 -0.00008 -0.00010 0.00014 0.00004 1.87534 A42 1.87690 -0.00000 -0.00046 0.00024 -0.00022 1.87668 D1 0.45433 0.00007 0.03924 0.01010 0.04926 0.50359 D2 2.60105 0.00012 0.04356 0.01014 0.05357 2.65462 D3 -1.62616 0.00000 0.04627 0.00968 0.05595 -1.57021 D4 2.65492 0.00003 0.04093 0.00732 0.04824 2.70316 D5 -1.48155 0.00008 0.04525 0.00736 0.05255 -1.42900 D6 0.57443 -0.00003 0.04796 0.00690 0.05493 0.62936 D7 -1.52447 0.00001 0.04214 0.00876 0.05094 -1.47354 D8 0.62225 0.00006 0.04647 0.00880 0.05524 0.67749 D9 2.67822 -0.00005 0.04918 0.00834 0.05763 2.73585 D10 -0.69589 -0.00006 -0.00951 -0.00608 -0.01541 -0.71131 D11 -2.87363 0.00004 -0.01398 -0.00296 -0.01686 -2.89049 D12 1.29344 0.00002 -0.01100 -0.00448 -0.01542 1.27801 D13 -2.87996 -0.00005 -0.01010 -0.00329 -0.01329 -2.89325 D14 1.22549 0.00005 -0.01456 -0.00017 -0.01474 1.21075 D15 -0.89062 0.00002 -0.01158 -0.00169 -0.01331 -0.90393 D16 1.29877 0.00000 -0.01279 -0.00504 -0.01777 1.28099 D17 -0.87897 0.00010 -0.01726 -0.00192 -0.01922 -0.89819 D18 -2.99508 0.00008 -0.01428 -0.00344 -0.01779 -3.01287 D19 3.12961 -0.00002 0.00470 -0.00114 0.00368 3.13329 D20 -1.05386 -0.00004 0.00455 -0.00077 0.00391 -1.04995 D21 1.03309 -0.00001 0.00331 0.00006 0.00349 1.03659 D22 -1.06369 0.00000 0.00248 -0.00430 -0.00194 -1.06563 D23 1.03602 -0.00001 0.00233 -0.00392 -0.00171 1.03431 D24 3.12298 0.00001 0.00109 -0.00309 -0.00213 3.12085 D25 1.02727 -0.00003 0.00455 -0.00245 0.00211 1.02938 D26 3.12698 -0.00004 0.00440 -0.00207 0.00234 3.12932 D27 -1.06925 -0.00002 0.00316 -0.00124 0.00192 -1.06733 D28 -0.03816 0.00001 -0.05418 -0.01016 -0.06429 -0.10246 D29 2.09104 -0.00003 -0.06116 -0.01109 -0.07231 2.01873 D30 -2.12122 -0.00004 -0.06234 -0.01142 -0.07366 -2.19488 D31 -2.17466 -0.00003 -0.06123 -0.00959 -0.07072 -2.24537 D32 -0.04546 -0.00006 -0.06821 -0.01052 -0.07873 -0.12419 D33 2.02547 -0.00007 -0.06939 -0.01084 -0.08009 1.94539 D34 2.03499 0.00000 -0.06268 -0.01020 -0.07293 1.96206 D35 -2.11900 -0.00004 -0.06966 -0.01113 -0.08094 -2.19994 D36 -0.04807 -0.00005 -0.07084 -0.01146 -0.08230 -0.13037 D37 -0.39661 0.00002 0.04781 0.00676 0.05457 -0.34204 D38 1.64796 -0.00002 0.05036 0.00697 0.05725 1.70520 D39 -2.55131 0.00005 0.04517 0.00777 0.05297 -2.49834 D40 -2.53112 -0.00004 0.05519 0.00728 0.06256 -2.46856 D41 -0.48655 -0.00008 0.05774 0.00748 0.06523 -0.42132 D42 1.59737 -0.00001 0.05255 0.00829 0.06095 1.65832 D43 1.68418 0.00006 0.05296 0.00809 0.06100 1.74519 D44 -2.55444 0.00002 0.05551 0.00829 0.06368 -2.49076 D45 -0.47052 0.00010 0.05033 0.00910 0.05940 -0.41112 D46 0.67845 0.00002 -0.02358 -0.00075 -0.02452 0.65392 D47 2.86444 0.00007 -0.01981 -0.00265 -0.02253 2.84191 D48 -1.30309 0.00000 -0.02003 -0.00193 -0.02201 -1.32510 D49 -1.38193 -0.00001 -0.02596 -0.00038 -0.02641 -1.40834 D50 0.80406 0.00004 -0.02219 -0.00229 -0.02442 0.77964 D51 2.91971 -0.00003 -0.02241 -0.00157 -0.02389 2.89582 D52 2.83332 0.00000 -0.02123 -0.00086 -0.02226 2.81106 D53 -1.26387 0.00006 -0.01746 -0.00276 -0.02027 -1.28414 D54 0.85178 -0.00002 -0.01768 -0.00204 -0.01975 0.83203 D55 3.12034 -0.00004 0.01139 -0.00573 0.00560 3.12594 D56 -1.06561 -0.00006 0.01280 -0.00689 0.00585 -1.05976 D57 1.03148 -0.00003 0.01197 -0.00621 0.00570 1.03718 D58 1.05467 -0.00002 0.00656 -0.00310 0.00352 1.05819 D59 -3.13129 -0.00004 0.00796 -0.00425 0.00377 -3.12752 D60 -1.03420 -0.00001 0.00714 -0.00358 0.00363 -1.03058 D61 -1.05672 -0.00000 0.00681 -0.00417 0.00264 -1.05408 D62 1.04051 -0.00002 0.00822 -0.00532 0.00289 1.04340 D63 3.13759 0.00001 0.00739 -0.00464 0.00275 3.14034 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.128048 0.001800 NO RMS Displacement 0.031101 0.001200 NO Predicted change in Energy=-1.425526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005738 -0.014707 0.011160 2 6 0 -0.003614 -0.061178 1.557344 3 6 0 1.488966 0.049367 1.991243 4 6 0 2.308841 0.003772 0.678644 5 6 0 1.367556 -0.618706 -0.368164 6 6 0 1.798329 -0.392063 -1.817215 7 1 0 2.784283 -0.830675 -2.013740 8 1 0 1.091164 -0.840405 -2.525000 9 1 0 1.862278 0.681029 -2.042455 10 1 0 1.313883 -1.704617 -0.181898 11 1 0 2.571489 1.022568 0.360154 12 1 0 3.251806 -0.546240 0.783363 13 1 0 1.684867 0.967657 2.555175 14 1 0 1.758428 -0.784737 2.648642 15 1 0 -0.628693 0.727574 1.991053 16 1 0 -0.425801 -1.017218 1.893452 17 6 0 -1.219243 -0.691865 -0.626107 18 1 0 -1.191528 -0.632449 -1.720579 19 1 0 -1.264539 -1.753440 -0.348624 20 1 0 -2.154374 -0.223633 -0.294823 21 1 0 0.009130 1.042146 -0.301879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546883 0.000000 3 C 2.481729 1.558296 0.000000 4 C 2.408973 2.474627 1.548286 0.000000 5 C 1.547462 2.428688 2.455171 1.539254 0.000000 6 C 2.596153 3.839808 3.846416 2.578104 1.528621 7 H 3.542632 4.595338 4.300257 2.858545 2.181735 8 H 2.883934 4.297821 4.620216 3.529689 2.185746 9 H 2.861970 4.122011 4.099888 2.839450 2.176537 10 H 2.152780 2.731602 2.798152 2.156169 1.103076 11 H 2.799971 3.039560 2.186190 1.099257 2.161871 12 H 3.389751 3.381137 2.218406 1.096659 2.209448 13 H 3.208613 2.214754 1.095287 2.199951 3.341129 14 H 3.265201 2.195282 1.095678 2.192166 3.046550 15 H 2.204321 1.095882 2.223611 3.297789 3.370962 16 H 2.173592 1.097827 2.193969 3.161715 2.913734 17 C 1.528806 2.577398 3.838535 3.825397 2.600657 18 H 2.187835 3.533025 4.628990 4.291111 2.894500 19 H 2.176514 2.843659 4.038178 4.112434 2.866343 20 H 2.180346 2.843005 4.309821 4.573799 3.544778 21 H 1.102340 2.161988 2.904123 2.707086 2.146659 6 7 8 9 10 6 C 0.000000 7 H 1.096862 0.000000 8 H 1.096382 1.768653 0.000000 9 H 1.098339 1.770922 1.772632 0.000000 10 H 2.152149 2.506291 2.507308 3.074689 0.000000 11 H 2.709224 3.019133 3.739805 2.528273 3.051709 12 H 2.983181 2.850134 3.962344 3.379678 2.455424 13 H 4.580339 5.031669 5.424919 4.609971 3.843207 14 H 4.483265 4.774127 5.216791 4.915857 3.009278 15 H 4.652626 5.487705 5.080472 4.740917 3.796165 16 H 4.371112 5.060196 4.674951 4.859086 2.793939 17 C 3.257969 4.239459 2.994301 3.658778 2.764003 18 H 3.001062 3.991530 2.429203 3.339845 3.129564 19 H 3.659408 4.474043 3.334604 4.309604 2.584268 20 H 4.239093 5.264362 3.985927 4.472821 3.772912 21 H 2.748533 3.760239 3.107582 2.567912 3.043268 11 12 13 14 15 11 H 0.000000 12 H 1.761560 0.000000 13 H 2.367959 2.808291 0.000000 14 H 3.027308 2.401317 1.756426 0.000000 15 H 3.603890 4.259036 2.393415 2.901354 0.000000 16 H 3.936430 3.870260 2.971957 2.322761 1.759258 17 C 4.275704 4.690212 4.616105 4.427091 3.035306 18 H 4.607476 5.101017 5.395930 5.274043 3.992825 19 H 4.787870 4.809999 4.953323 4.365812 3.468979 20 H 4.931105 5.522077 4.927619 4.928371 2.908216 21 H 2.646574 3.770366 3.313064 3.886273 2.400689 16 17 18 19 20 16 H 0.000000 17 C 2.661500 0.000000 18 H 3.714243 1.096433 0.000000 19 H 2.504478 1.098175 1.773193 0.000000 20 H 2.899360 1.097023 1.768327 1.770596 0.000000 21 H 3.041319 2.149610 2.501711 3.072413 2.506590 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 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 0.366673 0.701321 0.335537 2 6 0 -1.059519 1.224317 0.043476 3 6 0 -1.970518 -0.036084 -0.055294 4 6 0 -1.013352 -1.249857 0.032903 5 6 0 0.378300 -0.698032 -0.325004 6 6 0 1.540076 -1.601316 0.088559 7 1 0 1.479019 -2.580146 -0.402633 8 1 0 2.509149 -1.160768 -0.173870 9 1 0 1.533690 -1.774003 1.173219 10 1 0 0.419788 -0.547767 -1.417010 11 1 0 -0.988470 -1.639121 1.060628 12 1 0 -1.319532 -2.082516 -0.611764 13 1 0 -2.723932 -0.060461 0.739330 14 1 0 -2.517331 -0.038708 -1.004767 15 1 0 -1.399964 1.932247 0.807602 16 1 0 -1.059882 1.767445 -0.910587 17 6 0 1.477534 1.649618 -0.116091 18 1 0 2.472701 1.251041 0.114006 19 1 0 1.427279 1.822060 -1.199478 20 1 0 1.391615 2.625274 0.378047 21 1 0 0.460716 0.545614 1.422765 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0740893 2.7126285 1.5735340 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.6514017339 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.89D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417768/Gau-28564.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999980 0.000510 -0.000052 0.006310 Ang= 0.73 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.187580801 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0103 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 0.000789863 0.000197574 0.000368312 2 6 0.000909311 0.000171561 -0.000021732 3 6 -0.001222782 -0.000097988 0.000045291 4 6 0.001199235 0.000406258 0.000043924 5 6 -0.001298548 -0.000418846 0.000118904 6 6 0.000164442 0.000222070 -0.000036835 7 1 -0.000104307 0.000017437 0.000042773 8 1 0.000199443 -0.000033421 -0.000085656 9 1 -0.000105499 -0.000174979 0.000047744 10 1 -0.000016903 0.000100602 -0.000226135 11 1 -0.000087021 -0.000060397 -0.000067168 12 1 -0.000332515 0.000039129 -0.000105949 13 1 0.000174062 -0.000132146 -0.000001114 14 1 0.000110080 0.000148930 0.000156524 15 1 -0.000091761 -0.000219182 -0.000007017 16 1 -0.000162159 -0.000017863 0.000025778 17 6 -0.000127125 -0.000091906 0.000041795 18 1 -0.000071511 0.000021007 0.000067379 19 1 0.000055252 0.000089134 -0.000098298 20 1 0.000111870 -0.000080539 -0.000090391 21 1 -0.000093427 -0.000086434 -0.000218130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298548 RMS 0.000341916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629804 RMS 0.000127449 Search for a local minimum. Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.52D-05 DEPred=-1.43D-05 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 8.4853D-01 1.0236D+00 Trust test= 1.77D+00 RLast= 3.41D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00339 0.00435 0.00508 0.01976 Eigenvalues --- 0.02088 0.03704 0.03808 0.03933 0.04159 Eigenvalues --- 0.04495 0.04959 0.05247 0.05405 0.05449 Eigenvalues --- 0.05496 0.05520 0.05575 0.05806 0.06131 Eigenvalues --- 0.06842 0.07164 0.07219 0.08185 0.09291 Eigenvalues --- 0.10481 0.12323 0.15218 0.16000 0.16000 Eigenvalues --- 0.16002 0.16011 0.16228 0.16942 0.18452 Eigenvalues --- 0.20536 0.26592 0.27035 0.28415 0.28938 Eigenvalues --- 0.29220 0.29853 0.30676 0.31753 0.31864 Eigenvalues --- 0.31893 0.31938 0.31968 0.31984 0.32096 Eigenvalues --- 0.32105 0.32161 0.32189 0.32203 0.32209 Eigenvalues --- 0.32709 0.47633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.43296351D-05. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.47428 0.54717 -1.02145 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02946240 RMS(Int)= 0.00065413 Iteration 2 RMS(Cart)= 0.00071723 RMS(Int)= 0.00032421 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00032421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92319 -0.00007 -0.00368 -0.00026 -0.00400 2.91919 R2 2.92428 -0.00063 0.00191 -0.00136 0.00071 2.92499 R3 2.88902 0.00008 -0.00083 0.00028 -0.00055 2.88848 R4 2.08312 -0.00002 0.00058 -0.00013 0.00045 2.08358 R5 2.94475 -0.00056 0.00174 -0.00190 -0.00038 2.94437 R6 2.07092 -0.00011 0.00029 -0.00014 0.00015 2.07107 R7 2.07459 0.00009 0.00039 0.00011 0.00050 2.07509 R8 2.92584 0.00041 0.00308 0.00060 0.00363 2.92946 R9 2.06979 -0.00008 0.00029 -0.00012 0.00017 2.06996 R10 2.07053 0.00001 -0.00040 0.00001 -0.00039 2.07014 R11 2.90877 0.00043 -0.00055 0.00119 0.00082 2.90959 R12 2.07729 -0.00006 -0.00007 -0.00018 -0.00025 2.07704 R13 2.07239 -0.00031 0.00081 -0.00058 0.00022 2.07261 R14 2.88867 0.00008 -0.00031 0.00014 -0.00017 2.88851 R15 2.08451 -0.00014 0.00038 -0.00031 0.00007 2.08459 R16 2.07277 -0.00011 0.00035 -0.00019 0.00016 2.07293 R17 2.07186 -0.00006 0.00020 -0.00014 0.00006 2.07192 R18 2.07556 -0.00019 0.00035 -0.00022 0.00013 2.07569 R19 2.07196 -0.00007 0.00017 -0.00013 0.00005 2.07200 R20 2.07525 -0.00012 0.00024 -0.00013 0.00012 2.07537 R21 2.07307 -0.00016 0.00044 -0.00027 0.00016 2.07324 A1 1.80500 0.00009 -0.00546 0.00057 -0.00573 1.79927 A2 1.98716 0.00004 0.00083 -0.00018 0.00111 1.98826 A3 1.88876 0.00003 -0.00076 0.00079 0.00009 1.88885 A4 2.01458 -0.00017 0.00234 -0.00090 0.00182 2.01640 A5 1.86777 0.00008 0.00067 0.00036 0.00113 1.86890 A6 1.89335 -0.00004 0.00204 -0.00048 0.00134 1.89469 A7 1.85199 0.00014 -0.00211 0.00047 -0.00336 1.84863 A8 1.95323 -0.00005 0.00528 -0.00034 0.00554 1.95876 A9 1.90885 -0.00006 -0.00471 -0.00000 -0.00431 1.90454 A10 1.96609 -0.00001 0.00136 0.00027 0.00219 1.96828 A11 1.92290 0.00005 -0.00263 0.00045 -0.00179 1.92111 A12 1.86112 -0.00007 0.00252 -0.00083 0.00143 1.86256 A13 1.84321 -0.00004 0.00081 0.00044 -0.00049 1.84272 A14 1.95428 0.00014 -0.00535 0.00056 -0.00431 1.94997 A15 1.92690 0.00005 0.00166 0.00049 0.00261 1.92951 A16 1.94601 -0.00008 -0.00442 -0.00031 -0.00427 1.94174 A17 1.93479 0.00004 0.00656 -0.00040 0.00668 1.94147 A18 1.86016 -0.00011 0.00096 -0.00077 -0.00007 1.86009 A19 1.83862 -0.00022 0.00635 -0.00028 0.00492 1.84354 A20 1.92288 0.00012 -0.00094 -0.00004 -0.00083 1.92205 A21 1.97049 0.00009 -0.00127 0.00044 -0.00034 1.97016 A22 1.90062 -0.00001 0.00045 -0.00056 0.00020 1.90082 A23 1.96919 0.00002 -0.00174 -0.00042 -0.00180 1.96738 A24 1.86193 0.00001 -0.00274 0.00081 -0.00214 1.85980 A25 1.79071 -0.00003 0.00097 0.00053 0.00093 1.79164 A26 2.00930 0.00017 0.00048 0.00049 0.00133 2.01063 A27 1.87514 0.00001 -0.00309 0.00055 -0.00256 1.87258 A28 1.99587 -0.00021 0.00119 -0.00158 -0.00009 1.99578 A29 1.88917 0.00012 0.00016 0.00045 0.00063 1.88980 A30 1.89625 -0.00005 0.00006 -0.00029 -0.00036 1.89589 A31 1.94321 -0.00009 0.00108 -0.00069 0.00040 1.94361 A32 1.94934 0.00025 -0.00119 0.00075 -0.00043 1.94890 A33 1.93442 -0.00007 -0.00001 0.00007 0.00006 1.93448 A34 1.87611 -0.00011 0.00059 -0.00041 0.00018 1.87629 A35 1.87717 0.00007 -0.00066 0.00027 -0.00039 1.87678 A36 1.88041 -0.00006 0.00019 0.00000 0.00019 1.88061 A37 1.95199 0.00004 0.00064 -0.00026 0.00038 1.95236 A38 1.93434 -0.00001 -0.00028 0.00023 -0.00005 1.93428 A39 1.94088 0.00006 -0.00037 0.00014 -0.00023 1.94065 A40 1.88142 -0.00003 0.00004 -0.00012 -0.00008 1.88134 A41 1.87534 -0.00007 0.00029 -0.00019 0.00010 1.87544 A42 1.87668 0.00001 -0.00034 0.00021 -0.00012 1.87655 D1 0.50359 0.00014 0.04658 -0.00065 0.04576 0.54935 D2 2.65462 0.00019 0.05006 -0.00021 0.04959 2.70421 D3 -1.57021 0.00004 0.05342 -0.00144 0.05197 -1.51824 D4 2.70316 0.00001 0.04609 -0.00147 0.04460 2.74776 D5 -1.42900 0.00006 0.04957 -0.00103 0.04843 -1.38057 D6 0.62936 -0.00009 0.05293 -0.00227 0.05081 0.68017 D7 -1.47354 0.00000 0.04867 -0.00163 0.04708 -1.42645 D8 0.67749 0.00005 0.05216 -0.00120 0.05092 0.72841 D9 2.73585 -0.00010 0.05551 -0.00243 0.05329 2.78914 D10 -0.71131 -0.00009 -0.01456 0.00182 -0.01240 -0.72371 D11 -2.89049 0.00009 -0.01704 0.00313 -0.01376 -2.90425 D12 1.27801 0.00004 -0.01515 0.00277 -0.01227 1.26574 D13 -2.89325 -0.00009 -0.01300 0.00218 -0.01066 -2.90391 D14 1.21075 0.00008 -0.01548 0.00348 -0.01202 1.19874 D15 -0.90393 0.00003 -0.01358 0.00313 -0.01053 -0.91446 D16 1.28099 0.00001 -0.01758 0.00310 -0.01438 1.26661 D17 -0.89819 0.00019 -0.02006 0.00441 -0.01574 -0.91393 D18 -3.01287 0.00014 -0.01816 0.00405 -0.01425 -3.02713 D19 3.13329 -0.00002 0.00665 -0.00370 0.00319 3.13648 D20 -1.04995 -0.00004 0.00694 -0.00388 0.00330 -1.04665 D21 1.03659 -0.00000 0.00610 -0.00337 0.00296 1.03955 D22 -1.06563 -0.00000 0.00174 -0.00376 -0.00227 -1.06790 D23 1.03431 -0.00002 0.00203 -0.00394 -0.00215 1.03216 D24 3.12085 0.00002 0.00119 -0.00343 -0.00249 3.11836 D25 1.02938 -0.00005 0.00564 -0.00425 0.00140 1.03077 D26 3.12932 -0.00007 0.00593 -0.00442 0.00151 3.13083 D27 -1.06733 -0.00003 0.00508 -0.00392 0.00117 -1.06615 D28 -0.10246 0.00002 -0.06102 -0.00039 -0.06130 -0.16375 D29 2.01873 -0.00002 -0.06903 -0.00016 -0.06928 1.94945 D30 -2.19488 -0.00003 -0.07016 -0.00044 -0.07041 -2.26529 D31 -2.24537 -0.00000 -0.06698 -0.00045 -0.06723 -2.31261 D32 -0.12419 -0.00005 -0.07499 -0.00022 -0.07521 -0.19940 D33 1.94539 -0.00006 -0.07613 -0.00050 -0.07635 1.86904 D34 1.96206 0.00005 -0.06927 0.00011 -0.06925 1.89281 D35 -2.19994 0.00001 -0.07729 0.00035 -0.07723 -2.27718 D36 -0.13037 -0.00000 -0.07842 0.00006 -0.07836 -0.20873 D37 -0.34204 0.00003 0.05165 0.00178 0.05343 -0.28861 D38 1.70520 -0.00004 0.05520 0.00094 0.05599 1.76119 D39 -2.49834 0.00011 0.05022 0.00222 0.05249 -2.44585 D40 -2.46856 -0.00007 0.06024 0.00099 0.06141 -2.40715 D41 -0.42132 -0.00014 0.06380 0.00015 0.06397 -0.35735 D42 1.65832 0.00001 0.05881 0.00144 0.06047 1.71879 D43 1.74519 0.00009 0.05756 0.00242 0.05989 1.80508 D44 -2.49076 0.00001 0.06112 0.00158 0.06245 -2.42831 D45 -0.41112 0.00017 0.05614 0.00286 0.05895 -0.35216 D46 0.65392 0.00002 -0.02310 -0.00230 -0.02575 0.62817 D47 2.84191 0.00010 -0.02111 -0.00224 -0.02348 2.81843 D48 -1.32510 -0.00002 -0.02014 -0.00333 -0.02355 -1.34865 D49 -1.40834 0.00001 -0.02558 -0.00181 -0.02752 -1.43586 D50 0.77964 0.00008 -0.02359 -0.00176 -0.02525 0.75439 D51 2.89582 -0.00004 -0.02262 -0.00285 -0.02532 2.87050 D52 2.81106 -0.00001 -0.02138 -0.00219 -0.02389 2.78717 D53 -1.28414 0.00006 -0.01939 -0.00214 -0.02162 -1.30576 D54 0.83203 -0.00005 -0.01841 -0.00323 -0.02168 0.81035 D55 3.12594 -0.00009 0.01090 -0.00752 0.00326 3.12920 D56 -1.05976 -0.00012 0.01159 -0.00801 0.00346 -1.05630 D57 1.03718 -0.00007 0.01103 -0.00746 0.00345 1.04063 D58 1.05819 -0.00002 0.00831 -0.00738 0.00105 1.05924 D59 -3.12752 -0.00006 0.00899 -0.00787 0.00125 -3.12626 D60 -1.03058 -0.00001 0.00843 -0.00731 0.00125 -1.02933 D61 -1.05408 0.00000 0.00727 -0.00669 0.00057 -1.05351 D62 1.04340 -0.00003 0.00796 -0.00718 0.00077 1.04417 D63 3.14034 0.00001 0.00740 -0.00663 0.00077 3.14111 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.125828 0.001800 NO RMS Displacement 0.029474 0.001200 NO Predicted change in Energy=-1.003440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005558 -0.015976 0.016147 2 6 0 -0.000909 -0.088366 1.559210 3 6 0 1.487503 0.074584 1.990184 4 6 0 2.311758 -0.007474 0.679839 5 6 0 1.365670 -0.622941 -0.367420 6 6 0 1.795812 -0.395207 -1.816394 7 1 0 2.778846 -0.839237 -2.015842 8 1 0 1.084551 -0.837367 -2.524011 9 1 0 1.866241 0.678107 -2.038972 10 1 0 1.306281 -1.709092 -0.184079 11 1 0 2.599976 1.000792 0.350589 12 1 0 3.242305 -0.576197 0.796279 13 1 0 1.658057 1.024804 2.507714 14 1 0 1.774330 -0.718151 2.689722 15 1 0 -0.658239 0.662954 2.011508 16 1 0 -0.379228 -1.069855 1.874417 17 6 0 -1.222568 -0.676061 -0.631569 18 1 0 -1.194215 -0.600785 -1.725072 19 1 0 -1.274515 -1.741366 -0.369747 20 1 0 -2.154973 -0.207048 -0.293487 21 1 0 0.016365 1.046066 -0.279270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544767 0.000000 3 C 2.476742 1.558095 0.000000 4 C 2.410500 2.475533 1.550205 0.000000 5 C 1.547836 2.421820 2.461642 1.539686 0.000000 6 C 2.597490 3.836282 3.847829 2.578316 1.528532 7 H 3.543958 4.590408 4.307073 2.859492 2.182005 8 H 2.883648 4.290912 4.622984 3.529789 2.185381 9 H 2.865117 4.125609 4.091672 2.839091 2.176553 10 H 2.151198 2.715613 2.818112 2.157044 1.103115 11 H 2.816819 3.067838 2.187174 1.099125 2.162304 12 H 3.386896 3.367266 2.219967 1.096778 2.208652 13 H 3.171552 2.211555 1.095375 2.198648 3.326703 14 H 3.287713 2.196852 1.095469 2.198527 3.085804 15 H 2.206446 1.095964 2.225048 3.323206 3.377725 16 H 2.168746 1.098090 2.192675 3.130028 2.875801 17 C 1.528516 2.576305 3.844676 3.828610 2.602224 18 H 2.187865 3.531722 4.631507 4.292722 2.897709 19 H 2.176268 2.841718 4.061489 4.119389 2.867308 20 H 2.179993 2.843689 4.308375 4.575902 3.545893 21 H 1.102581 2.160381 2.873751 2.701604 2.148017 6 7 8 9 10 6 C 0.000000 7 H 1.096949 0.000000 8 H 1.096412 1.768862 0.000000 9 H 1.098410 1.770795 1.772841 0.000000 10 H 2.151833 2.506083 2.506861 3.074557 0.000000 11 H 2.700242 3.002948 3.733452 2.520415 3.050079 12 H 2.991849 2.862169 3.968431 3.391973 2.448007 13 H 4.553385 5.019300 5.395818 4.564635 3.852750 14 H 4.517725 4.813112 5.260516 4.931383 3.075673 15 H 4.668501 5.503606 5.085196 4.772799 3.782398 16 H 4.336823 5.016047 4.641430 4.838607 2.736232 17 C 3.254736 4.237234 2.988337 3.654489 2.768118 18 H 2.998477 3.990817 2.426325 3.331740 3.139344 19 H 3.651279 4.466900 3.320130 4.301687 2.587668 20 H 4.238320 5.263909 3.983348 4.472178 3.774703 21 H 2.757979 3.768468 3.118847 2.579532 3.043655 11 12 13 14 15 11 H 0.000000 12 H 1.760148 0.000000 13 H 2.353928 2.828790 0.000000 14 H 3.017947 2.400047 1.756286 0.000000 15 H 3.672703 4.269252 2.396327 2.878336 0.000000 16 H 3.935135 3.810719 2.989849 2.329427 1.760473 17 C 4.288159 4.688690 4.587596 4.473717 3.016170 18 H 4.611865 5.102992 5.356722 5.321320 3.980745 19 H 4.801041 4.808212 4.952925 4.438782 3.439612 20 H 4.948055 5.518557 4.889109 4.959858 2.882728 21 H 2.659665 3.767656 3.234638 3.875283 2.418580 16 17 18 19 20 16 H 0.000000 17 C 2.673249 0.000000 18 H 3.720289 1.096457 0.000000 19 H 2.507736 1.098238 1.773211 0.000000 20 H 2.932152 1.097110 1.768479 1.770637 0.000000 21 H 3.044993 2.150532 2.503590 3.073164 2.507031 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 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 0.369676 0.699224 0.332763 2 6 0 -1.044486 1.233783 0.015430 3 6 0 -1.973849 -0.016020 -0.028574 4 6 0 -1.026158 -1.241667 0.024380 5 6 0 0.371682 -0.700629 -0.327693 6 6 0 1.524254 -1.614622 0.087765 7 1 0 1.457516 -2.591634 -0.406491 8 1 0 2.497781 -1.180778 -0.169419 9 1 0 1.511986 -1.790732 1.171896 10 1 0 0.418804 -0.548120 -1.419199 11 1 0 -1.001509 -1.656981 1.041720 12 1 0 -1.344507 -2.055825 -0.637981 13 1 0 -2.681410 -0.024780 0.807564 14 1 0 -2.573441 -0.017333 -0.945384 15 1 0 -1.376740 1.984175 0.741829 16 1 0 -1.030633 1.727827 -0.965146 17 6 0 1.497755 1.634462 -0.102128 18 1 0 2.484906 1.225258 0.143439 19 1 0 1.466086 1.806660 -1.186319 20 1 0 1.414820 2.611492 0.389997 21 1 0 0.443096 0.543576 1.421831 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0777236 2.7106643 1.5726324 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.6521373158 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.90D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417768/Gau-28564.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999987 0.000435 -0.000037 0.005082 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.187589189 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0103 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 0.001016304 0.000313283 0.000352085 2 6 0.001298554 0.000182438 0.000177712 3 6 -0.001758348 -0.000118724 -0.000086506 4 6 0.001679539 0.000495128 0.000146336 5 6 -0.001741497 -0.000560200 0.000117906 6 6 0.000205387 0.000323835 -0.000050042 7 1 -0.000148733 0.000023242 0.000079013 8 1 0.000255672 -0.000035547 -0.000082755 9 1 -0.000133660 -0.000211384 0.000044149 10 1 0.000004828 0.000137632 -0.000292423 11 1 -0.000119248 -0.000078435 -0.000059813 12 1 -0.000466175 0.000022055 -0.000131541 13 1 0.000156698 -0.000154544 0.000012683 14 1 0.000168304 0.000138265 0.000109214 15 1 -0.000025251 -0.000193517 -0.000062511 16 1 -0.000234836 0.000003014 0.000083677 17 6 -0.000163134 -0.000200191 0.000039029 18 1 -0.000062213 0.000026886 0.000104534 19 1 0.000055599 0.000102669 -0.000125543 20 1 0.000167402 -0.000101096 -0.000118777 21 1 -0.000155193 -0.000114811 -0.000256429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001758348 RMS 0.000466803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931389 RMS 0.000171289 Search for a local minimum. Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -8.39D-06 DEPred=-1.00D-05 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 1.4270D+00 9.7980D-01 Trust test= 8.36D-01 RLast= 3.27D-01 DXMaxT set to 9.80D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00339 0.00435 0.00567 0.01977 Eigenvalues --- 0.02100 0.03704 0.03799 0.03917 0.04150 Eigenvalues --- 0.04483 0.04962 0.05257 0.05404 0.05448 Eigenvalues --- 0.05496 0.05520 0.05562 0.05811 0.06142 Eigenvalues --- 0.06855 0.07186 0.07198 0.08195 0.09300 Eigenvalues --- 0.10487 0.12313 0.15206 0.16000 0.16000 Eigenvalues --- 0.16002 0.16013 0.16238 0.16915 0.18492 Eigenvalues --- 0.20530 0.26726 0.27137 0.28494 0.28930 Eigenvalues --- 0.29222 0.29816 0.30760 0.31751 0.31861 Eigenvalues --- 0.31893 0.31936 0.31968 0.31984 0.32101 Eigenvalues --- 0.32115 0.32161 0.32189 0.32203 0.32209 Eigenvalues --- 0.32680 0.48551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.46509059D-05. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: -0.52110 3.00000 -1.47890 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01488327 RMS(Int)= 0.00042497 Iteration 2 RMS(Cart)= 0.00018155 RMS(Int)= 0.00039989 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00039989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91919 -0.00000 -0.00028 -0.00177 -0.00213 2.91705 R2 2.92499 -0.00083 0.00053 -0.00101 -0.00030 2.92468 R3 2.88848 0.00012 -0.00025 0.00008 -0.00017 2.88831 R4 2.08358 -0.00004 -0.00011 0.00032 0.00021 2.08379 R5 2.94437 -0.00093 0.00188 -0.00259 -0.00098 2.94339 R6 2.07107 -0.00014 -0.00024 0.00027 0.00003 2.07110 R7 2.07509 0.00010 -0.00029 0.00062 0.00033 2.07542 R8 2.92946 0.00046 -0.00023 0.00243 0.00214 2.93160 R9 2.06996 -0.00010 -0.00027 0.00031 0.00004 2.07000 R10 2.07014 0.00001 -0.00040 0.00025 -0.00015 2.06999 R11 2.90959 0.00059 -0.00105 0.00179 0.00098 2.91057 R12 2.07704 -0.00009 -0.00019 0.00004 -0.00015 2.07690 R13 2.07261 -0.00042 0.00007 -0.00022 -0.00015 2.07246 R14 2.88851 0.00007 -0.00018 0.00017 -0.00001 2.88849 R15 2.08459 -0.00018 -0.00002 -0.00004 -0.00006 2.08452 R16 2.07293 -0.00016 -0.00015 0.00017 0.00002 2.07295 R17 2.07192 -0.00010 -0.00023 0.00023 0.00000 2.07192 R18 2.07569 -0.00023 -0.00000 -0.00004 -0.00004 2.07565 R19 2.07200 -0.00010 -0.00024 0.00024 0.00000 2.07200 R20 2.07537 -0.00013 -0.00005 0.00004 -0.00000 2.07536 R21 2.07324 -0.00022 -0.00010 0.00008 -0.00002 2.07322 A1 1.79927 0.00010 0.00012 -0.00208 -0.00300 1.79627 A2 1.98826 0.00009 -0.00069 0.00073 0.00061 1.98888 A3 1.88885 0.00001 -0.00036 0.00086 0.00058 1.88943 A4 2.01640 -0.00026 0.00049 -0.00032 0.00063 2.01703 A5 1.86890 0.00011 -0.00031 0.00097 0.00079 1.86969 A6 1.89469 -0.00003 0.00072 -0.00010 0.00035 1.89504 A7 1.84863 0.00014 0.00122 -0.00112 -0.00204 1.84659 A8 1.95876 -0.00006 -0.00024 0.00230 0.00281 1.96157 A9 1.90454 -0.00006 -0.00086 -0.00168 -0.00205 1.90249 A10 1.96828 -0.00002 -0.00011 0.00090 0.00149 1.96977 A11 1.92111 0.00007 -0.00045 -0.00064 -0.00063 1.92049 A12 1.86256 -0.00007 0.00045 0.00013 0.00026 1.86282 A13 1.84272 0.00006 0.00149 -0.00010 -0.00073 1.84199 A14 1.94997 0.00012 -0.00027 -0.00188 -0.00157 1.94840 A15 1.92951 0.00003 -0.00077 0.00179 0.00161 1.93112 A16 1.94174 -0.00011 -0.00034 -0.00237 -0.00216 1.93958 A17 1.94147 -0.00001 -0.00033 0.00311 0.00342 1.94490 A18 1.86009 -0.00008 0.00030 -0.00048 -0.00049 1.85960 A19 1.84354 -0.00034 0.00121 0.00214 0.00195 1.84549 A20 1.92205 0.00014 -0.00028 -0.00023 -0.00031 1.92174 A21 1.97016 0.00014 -0.00041 -0.00003 0.00016 1.97032 A22 1.90082 0.00001 -0.00039 -0.00014 -0.00012 1.90071 A23 1.96738 0.00003 0.00030 -0.00170 -0.00098 1.96640 A24 1.85980 0.00002 -0.00042 -0.00007 -0.00073 1.85907 A25 1.79164 -0.00003 -0.00013 0.00105 0.00023 1.79186 A26 2.01063 0.00020 -0.00051 0.00109 0.00101 2.01164 A27 1.87258 0.00002 -0.00026 -0.00065 -0.00093 1.87165 A28 1.99578 -0.00026 0.00039 -0.00143 -0.00067 1.99511 A29 1.88980 0.00013 -0.00005 0.00073 0.00070 1.89050 A30 1.89589 -0.00005 0.00051 -0.00069 -0.00033 1.89557 A31 1.94361 -0.00014 0.00039 -0.00049 -0.00010 1.94351 A32 1.94890 0.00030 -0.00040 0.00058 0.00019 1.94909 A33 1.93448 -0.00006 0.00006 -0.00007 -0.00001 1.93447 A34 1.87629 -0.00012 0.00005 -0.00016 -0.00011 1.87618 A35 1.87678 0.00010 -0.00013 0.00005 -0.00007 1.87671 A36 1.88061 -0.00008 0.00002 0.00008 0.00010 1.88071 A37 1.95236 0.00002 0.00004 0.00010 0.00014 1.95251 A38 1.93428 0.00001 0.00008 -0.00007 0.00001 1.93429 A39 1.94065 0.00006 0.00004 -0.00010 -0.00006 1.94058 A40 1.88134 -0.00004 0.00006 -0.00015 -0.00009 1.88125 A41 1.87544 -0.00007 -0.00009 0.00005 -0.00005 1.87539 A42 1.87655 0.00001 -0.00014 0.00018 0.00004 1.87660 D1 0.54935 0.00017 0.00325 0.02031 0.02333 0.57268 D2 2.70421 0.00020 0.00379 0.02206 0.02552 2.72973 D3 -1.51824 0.00004 0.00370 0.02253 0.02622 -1.49201 D4 2.74776 -0.00003 0.00351 0.01886 0.02234 2.77010 D5 -1.38057 0.00000 0.00404 0.02062 0.02452 -1.35604 D6 0.68017 -0.00016 0.00396 0.02109 0.02523 0.70540 D7 -1.42645 -0.00001 0.00371 0.01983 0.02360 -1.40286 D8 0.72841 0.00002 0.00425 0.02158 0.02578 0.75419 D9 2.78914 -0.00014 0.00416 0.02205 0.02649 2.81563 D10 -0.72371 -0.00008 -0.00393 -0.00275 -0.00624 -0.72995 D11 -2.90425 0.00014 -0.00401 -0.00237 -0.00618 -2.91042 D12 1.26574 0.00007 -0.00414 -0.00172 -0.00572 1.26002 D13 -2.90391 -0.00010 -0.00345 -0.00193 -0.00517 -2.90908 D14 1.19874 0.00012 -0.00352 -0.00156 -0.00510 1.19363 D15 -0.91446 0.00004 -0.00366 -0.00090 -0.00465 -0.91911 D16 1.26661 0.00003 -0.00441 -0.00232 -0.00661 1.26000 D17 -0.91393 0.00024 -0.00449 -0.00195 -0.00654 -0.92047 D18 -3.02713 0.00017 -0.00462 -0.00129 -0.00609 -3.03322 D19 3.13648 -0.00002 0.00059 -0.00109 -0.00020 3.13628 D20 -1.04665 -0.00004 0.00075 -0.00126 -0.00021 -1.04686 D21 1.03955 0.00002 0.00066 -0.00115 -0.00019 1.03936 D22 -1.06790 -0.00001 0.00059 -0.00357 -0.00329 -1.07119 D23 1.03216 -0.00004 0.00074 -0.00374 -0.00330 1.02886 D24 3.11836 0.00002 0.00065 -0.00362 -0.00328 3.11508 D25 1.03077 -0.00006 0.00100 -0.00260 -0.00159 1.02918 D26 3.13083 -0.00009 0.00116 -0.00277 -0.00160 3.12923 D27 -1.06615 -0.00003 0.00106 -0.00265 -0.00158 -1.06774 D28 -0.16375 0.00003 -0.00184 -0.02935 -0.03103 -0.19479 D29 1.94945 -0.00000 -0.00156 -0.03335 -0.03501 1.91444 D30 -2.26529 -0.00001 -0.00184 -0.03398 -0.03558 -2.30087 D31 -2.31261 0.00002 -0.00231 -0.03199 -0.03405 -2.34666 D32 -0.19940 -0.00001 -0.00203 -0.03599 -0.03802 -0.23743 D33 1.86904 -0.00002 -0.00231 -0.03663 -0.03859 1.83045 D34 1.89281 0.00008 -0.00252 -0.03230 -0.03492 1.85789 D35 -2.27718 0.00005 -0.00223 -0.03630 -0.03890 -2.31607 D36 -0.20873 0.00004 -0.00251 -0.03694 -0.03947 -0.24820 D37 -0.28861 0.00006 -0.00057 0.02771 0.02713 -0.26147 D38 1.76119 -0.00005 -0.00051 0.02863 0.02793 1.78912 D39 -2.44585 0.00016 -0.00151 0.02837 0.02691 -2.41895 D40 -2.40715 -0.00006 -0.00089 0.03139 0.03071 -2.37644 D41 -0.35735 -0.00017 -0.00083 0.03231 0.03150 -0.32585 D42 1.71879 0.00005 -0.00184 0.03205 0.03048 1.74927 D43 1.80508 0.00013 -0.00088 0.03151 0.03050 1.83559 D44 -2.42831 0.00002 -0.00082 0.03243 0.03130 -2.39701 D45 -0.35216 0.00023 -0.00183 0.03216 0.03028 -0.32189 D46 0.62817 0.00001 0.00290 -0.01562 -0.01315 0.61503 D47 2.81843 0.00009 0.00239 -0.01435 -0.01212 2.80631 D48 -1.34865 -0.00005 0.00327 -0.01565 -0.01247 -1.36112 D49 -1.43586 0.00002 0.00281 -0.01644 -0.01378 -1.44965 D50 0.75439 0.00010 0.00229 -0.01517 -0.01276 0.74163 D51 2.87050 -0.00004 0.00317 -0.01647 -0.01311 2.85739 D52 2.78717 -0.00003 0.00341 -0.01523 -0.01220 2.77497 D53 -1.30576 0.00005 0.00290 -0.01396 -0.01118 -1.31694 D54 0.81035 -0.00009 0.00378 -0.01526 -0.01153 0.79882 D55 3.12920 -0.00011 0.00333 -0.00540 -0.00222 3.12698 D56 -1.05630 -0.00016 0.00339 -0.00554 -0.00230 -1.05860 D57 1.04063 -0.00009 0.00319 -0.00509 -0.00205 1.03858 D58 1.05924 -0.00003 0.00361 -0.00654 -0.00278 1.05646 D59 -3.12626 -0.00008 0.00367 -0.00668 -0.00286 -3.12912 D60 -1.02933 -0.00001 0.00347 -0.00624 -0.00262 -1.03195 D61 -1.05351 0.00001 0.00304 -0.00602 -0.00299 -1.05650 D62 1.04417 -0.00004 0.00310 -0.00616 -0.00307 1.04110 D63 3.14111 0.00002 0.00289 -0.00572 -0.00283 3.13828 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.065456 0.001800 NO RMS Displacement 0.014888 0.001200 NO Predicted change in Energy=-8.805738D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005306 -0.016401 0.018812 2 6 0 0.000981 -0.101774 1.560075 3 6 0 1.486269 0.087275 1.989286 4 6 0 2.313102 -0.013561 0.680535 5 6 0 1.364187 -0.625413 -0.367049 6 6 0 1.794741 -0.396831 -1.815759 7 1 0 2.777754 -0.840959 -2.015145 8 1 0 1.083730 -0.838401 -2.523997 9 1 0 1.865590 0.676592 -2.037566 10 1 0 1.301645 -1.711680 -0.185654 11 1 0 2.614257 0.988975 0.345679 12 1 0 3.236807 -0.591933 0.803004 13 1 0 1.644328 1.052317 2.482846 14 1 0 1.781254 -0.683513 2.709527 15 1 0 -0.671966 0.629959 2.021461 16 1 0 -0.355217 -1.095002 1.864709 17 6 0 -1.224286 -0.667763 -0.633804 18 1 0 -1.196689 -0.582895 -1.726623 19 1 0 -1.278579 -1.735235 -0.381459 20 1 0 -2.155279 -0.199527 -0.290825 21 1 0 0.020168 1.047951 -0.268306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543639 0.000000 3 C 2.473523 1.557576 0.000000 4 C 2.410996 2.475334 1.551338 0.000000 5 C 1.547675 2.417920 2.464780 1.540206 0.000000 6 C 2.598182 3.834175 3.848101 2.578193 1.528525 7 H 3.544333 4.586836 4.308714 2.857827 2.181937 8 H 2.885751 4.288894 4.624785 3.529977 2.185508 9 H 2.865167 4.126215 4.087385 2.839833 2.176523 10 H 2.150326 2.707600 2.828549 2.157994 1.103083 11 H 2.824842 3.081186 2.187891 1.099046 2.162615 12 H 3.384892 3.359164 2.221029 1.096696 2.208358 13 H 3.151970 2.209982 1.095395 2.198109 3.318909 14 H 3.297997 2.197506 1.095389 2.201933 3.105260 15 H 2.207446 1.095978 2.225651 3.335091 3.380364 16 H 2.166368 1.098262 2.191887 3.113151 2.856152 17 C 1.528428 2.575797 3.846790 3.829959 2.602527 18 H 2.187888 3.531045 4.631995 4.293855 2.899714 19 H 2.176196 2.841659 4.072635 4.122156 2.866379 20 H 2.179860 2.843386 4.306046 4.576522 3.545960 21 H 1.102692 2.159910 2.858159 2.699010 2.148554 6 7 8 9 10 6 C 0.000000 7 H 1.096958 0.000000 8 H 1.096413 1.768800 0.000000 9 H 1.098388 1.770737 1.772886 0.000000 10 H 2.151561 2.506808 2.505584 3.074322 0.000000 11 H 2.695158 2.991467 3.730530 2.517527 3.049394 12 H 2.995920 2.866130 3.970569 3.399740 2.444612 13 H 4.538795 5.010097 5.381223 4.541393 3.857202 14 H 4.534378 4.831183 5.282074 4.938815 3.109538 15 H 4.675810 5.509841 5.089178 4.787177 3.774887 16 H 4.319214 4.993326 4.625705 4.826829 2.707300 17 C 3.253452 4.237266 2.988124 3.650367 2.769644 18 H 2.998537 3.993249 2.429280 3.325740 3.144903 19 H 3.646072 4.463462 3.312896 4.294811 2.587750 20 H 4.238751 5.264933 3.985774 4.470579 3.774651 21 H 2.762447 3.771433 3.126920 2.583364 3.043777 11 12 13 14 15 11 H 0.000000 12 H 1.759541 0.000000 13 H 2.347820 2.839264 0.000000 14 H 3.013120 2.400386 1.755916 0.000000 15 H 3.706265 4.272723 2.399267 2.866520 0.000000 16 H 3.932962 3.779276 2.998542 2.333999 1.760793 17 C 4.294017 4.687379 4.571775 4.495707 3.006588 18 H 4.613949 5.104408 5.335253 5.343941 3.974227 19 H 4.806685 4.806121 4.951573 4.474695 3.425806 20 H 4.956425 5.515889 4.867995 4.973193 2.869656 21 H 2.666412 3.766124 3.194801 3.868706 2.428332 16 17 18 19 20 16 H 0.000000 17 C 2.679623 0.000000 18 H 3.723975 1.096457 0.000000 19 H 2.511527 1.098235 1.773149 0.000000 20 H 2.947613 1.097099 1.768440 1.770653 0.000000 21 H 3.046787 2.150797 2.503415 3.073380 2.507843 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 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 0.370431 0.698376 0.331424 2 6 0 -1.038010 1.237050 0.001355 3 6 0 -1.974891 -0.007147 -0.015009 4 6 0 -1.031531 -1.238206 0.019883 5 6 0 0.369184 -0.701213 -0.329217 6 6 0 1.517310 -1.620187 0.087533 7 1 0 1.446112 -2.597314 -0.405897 8 1 0 2.493042 -1.191331 -0.169666 9 1 0 1.503695 -1.795356 1.171777 10 1 0 0.419564 -0.547661 -1.420398 11 1 0 -1.006631 -1.666587 1.031698 12 1 0 -1.355118 -2.042775 -0.651461 13 1 0 -2.658556 -0.009186 0.840848 14 1 0 -2.600585 -0.007664 -0.914111 15 1 0 -1.366278 2.007943 0.707848 16 1 0 -1.017933 1.706036 -0.991535 17 6 0 1.506099 1.628115 -0.095116 18 1 0 2.489406 1.215480 0.159953 19 1 0 1.484820 1.798362 -1.179866 20 1 0 1.422733 2.606380 0.394449 21 1 0 0.434184 0.542951 1.421244 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0795334 2.7102612 1.5725955 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.6724461738 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.90D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417768/Gau-28564.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.000256 -0.000016 0.002147 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.187590941 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0103 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 0.000918936 0.000274647 0.000245197 2 6 0.001357082 0.000219575 0.000324034 3 6 -0.001830565 -0.000179451 -0.000175509 4 6 0.001725044 0.000477549 0.000205240 5 6 -0.001707022 -0.000504247 0.000076570 6 6 0.000196013 0.000339275 -0.000053370 7 1 -0.000146652 0.000022155 0.000084128 8 1 0.000241395 -0.000029827 -0.000067625 9 1 -0.000124845 -0.000197518 0.000032790 10 1 0.000027699 0.000149569 -0.000283306 11 1 -0.000107985 -0.000088118 -0.000030994 12 1 -0.000462675 -0.000021483 -0.000114431 13 1 0.000083159 -0.000112796 0.000003927 14 1 0.000201959 0.000098008 0.000053545 15 1 0.000030970 -0.000113485 -0.000077250 16 1 -0.000237338 0.000013821 0.000102690 17 6 -0.000161673 -0.000247141 0.000020311 18 1 -0.000042106 0.000021116 0.000110118 19 1 0.000044818 0.000093132 -0.000119822 20 1 0.000164942 -0.000096309 -0.000117787 21 1 -0.000171157 -0.000118473 -0.000218456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001830565 RMS 0.000469605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001045145 RMS 0.000172260 Search for a local minimum. Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.75D-06 DEPred=-8.81D-07 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.6478D+00 4.9481D-01 Trust test= 1.99D+00 RLast= 1.65D-01 DXMaxT set to 9.80D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.00339 0.00407 0.00641 0.01979 Eigenvalues --- 0.02077 0.03705 0.03794 0.03912 0.04148 Eigenvalues --- 0.04483 0.04962 0.05266 0.05403 0.05448 Eigenvalues --- 0.05496 0.05520 0.05552 0.05785 0.06168 Eigenvalues --- 0.06799 0.07186 0.07196 0.07849 0.09304 Eigenvalues --- 0.10381 0.12283 0.15155 0.16000 0.16000 Eigenvalues --- 0.16001 0.16015 0.16232 0.16702 0.18470 Eigenvalues --- 0.20546 0.26788 0.27059 0.28456 0.28926 Eigenvalues --- 0.29222 0.29796 0.30844 0.31750 0.31859 Eigenvalues --- 0.31895 0.31936 0.31967 0.31983 0.32095 Eigenvalues --- 0.32156 0.32161 0.32189 0.32203 0.32210 Eigenvalues --- 0.32676 0.43278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.77394683D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.10873 -0.12850 0.01978 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00435972 RMS(Int)= 0.00000828 Iteration 2 RMS(Cart)= 0.00001197 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91705 0.00007 -0.00015 0.00021 0.00006 2.91712 R2 2.92468 -0.00078 -0.00005 -0.00080 -0.00085 2.92383 R3 2.88831 0.00014 -0.00001 0.00023 0.00023 2.88854 R4 2.08379 -0.00006 0.00001 -0.00004 -0.00003 2.08376 R5 2.94339 -0.00105 -0.00010 -0.00201 -0.00210 2.94129 R6 2.07110 -0.00013 -0.00000 -0.00004 -0.00004 2.07106 R7 2.07542 0.00009 0.00003 0.00018 0.00021 2.07562 R8 2.93160 0.00040 0.00016 0.00039 0.00055 2.93216 R9 2.07000 -0.00009 0.00000 0.00001 0.00002 2.07001 R10 2.06999 0.00002 -0.00001 0.00013 0.00012 2.07010 R11 2.91057 0.00061 0.00009 0.00111 0.00120 2.91177 R12 2.07690 -0.00010 -0.00001 -0.00008 -0.00009 2.07680 R13 2.07246 -0.00039 -0.00002 -0.00037 -0.00039 2.07206 R14 2.88849 0.00007 0.00000 0.00013 0.00013 2.88862 R15 2.08452 -0.00019 -0.00001 -0.00021 -0.00022 2.08431 R16 2.07295 -0.00016 -0.00000 -0.00011 -0.00011 2.07284 R17 2.07192 -0.00010 -0.00000 -0.00004 -0.00004 2.07188 R18 2.07565 -0.00021 -0.00001 -0.00019 -0.00020 2.07546 R19 2.07200 -0.00011 -0.00000 -0.00005 -0.00005 2.07196 R20 2.07536 -0.00012 -0.00000 -0.00009 -0.00010 2.07527 R21 2.07322 -0.00022 -0.00001 -0.00018 -0.00019 2.07303 A1 1.79627 0.00008 -0.00021 0.00121 0.00100 1.79727 A2 1.98888 0.00013 0.00004 -0.00012 -0.00008 1.98880 A3 1.88943 -0.00002 0.00006 0.00043 0.00049 1.88992 A4 2.01703 -0.00027 0.00003 -0.00130 -0.00127 2.01576 A5 1.86969 0.00011 0.00006 0.00033 0.00039 1.87007 A6 1.89504 -0.00002 0.00001 -0.00038 -0.00037 1.89467 A7 1.84659 0.00013 -0.00016 0.00096 0.00080 1.84739 A8 1.96157 -0.00005 0.00020 -0.00050 -0.00031 1.96127 A9 1.90249 -0.00005 -0.00014 0.00015 0.00001 1.90251 A10 1.96977 -0.00003 0.00012 -0.00046 -0.00035 1.96943 A11 1.92049 0.00005 -0.00003 0.00030 0.00026 1.92075 A12 1.86282 -0.00005 -0.00000 -0.00041 -0.00040 1.86241 A13 1.84199 0.00015 -0.00007 0.00090 0.00083 1.84282 A14 1.94840 0.00006 -0.00009 -0.00037 -0.00046 1.94793 A15 1.93112 0.00002 0.00012 0.00062 0.00075 1.93187 A16 1.93958 -0.00012 -0.00015 -0.00048 -0.00063 1.93894 A17 1.94490 -0.00006 0.00024 -0.00038 -0.00014 1.94475 A18 1.85960 -0.00004 -0.00005 -0.00029 -0.00034 1.85926 A19 1.84549 -0.00038 0.00011 0.00014 0.00025 1.84574 A20 1.92174 0.00013 -0.00002 0.00009 0.00007 1.92182 A21 1.97032 0.00016 0.00002 0.00000 0.00003 1.97035 A22 1.90071 0.00003 -0.00002 -0.00003 -0.00004 1.90067 A23 1.96640 0.00005 -0.00007 -0.00093 -0.00100 1.96540 A24 1.85907 0.00002 -0.00004 0.00071 0.00068 1.85975 A25 1.79186 -0.00001 0.00001 0.00155 0.00155 1.79342 A26 2.01164 0.00018 0.00008 0.00005 0.00014 2.01177 A27 1.87165 0.00001 -0.00005 0.00029 0.00024 1.87188 A28 1.99511 -0.00024 -0.00007 -0.00137 -0.00144 1.99367 A29 1.89050 0.00011 0.00006 0.00009 0.00015 1.89065 A30 1.89557 -0.00004 -0.00003 -0.00045 -0.00048 1.89509 A31 1.94351 -0.00015 -0.00002 -0.00048 -0.00050 1.94301 A32 1.94909 0.00027 0.00003 0.00060 0.00063 1.94972 A33 1.93447 -0.00004 -0.00000 0.00002 0.00002 1.93449 A34 1.87618 -0.00011 -0.00002 -0.00033 -0.00035 1.87583 A35 1.87671 0.00009 -0.00000 0.00018 0.00018 1.87689 A36 1.88071 -0.00007 0.00001 -0.00000 0.00000 1.88071 A37 1.95251 -0.00001 0.00001 -0.00014 -0.00014 1.95237 A38 1.93429 0.00003 0.00000 0.00011 0.00011 1.93440 A39 1.94058 0.00006 -0.00000 0.00015 0.00015 1.94073 A40 1.88125 -0.00003 -0.00001 -0.00017 -0.00018 1.88107 A41 1.87539 -0.00005 -0.00001 -0.00014 -0.00015 1.87525 A42 1.87660 0.00001 0.00001 0.00019 0.00020 1.87679 D1 0.57268 0.00013 0.00163 -0.00368 -0.00205 0.57063 D2 2.72973 0.00015 0.00179 -0.00391 -0.00212 2.72760 D3 -1.49201 0.00003 0.00182 -0.00462 -0.00280 -1.49482 D4 2.77010 -0.00007 0.00155 -0.00451 -0.00297 2.76713 D5 -1.35604 -0.00005 0.00171 -0.00475 -0.00304 -1.35908 D6 0.70540 -0.00018 0.00174 -0.00546 -0.00372 0.70168 D7 -1.40286 -0.00003 0.00163 -0.00477 -0.00314 -1.40600 D8 0.75419 -0.00000 0.00180 -0.00501 -0.00321 0.75098 D9 2.81563 -0.00013 0.00183 -0.00572 -0.00389 2.81174 D10 -0.72995 -0.00003 -0.00043 0.00542 0.00499 -0.72496 D11 -2.91042 0.00017 -0.00040 0.00598 0.00558 -2.90485 D12 1.26002 0.00009 -0.00038 0.00631 0.00593 1.26595 D13 -2.90908 -0.00008 -0.00035 0.00547 0.00512 -2.90396 D14 1.19363 0.00012 -0.00032 0.00603 0.00571 1.19934 D15 -0.91911 0.00004 -0.00030 0.00636 0.00606 -0.91305 D16 1.26000 0.00003 -0.00043 0.00656 0.00613 1.26613 D17 -0.92047 0.00023 -0.00040 0.00712 0.00672 -0.91375 D18 -3.03322 0.00015 -0.00038 0.00746 0.00707 -3.02614 D19 3.13628 -0.00001 -0.00008 -0.00213 -0.00221 3.13407 D20 -1.04686 -0.00004 -0.00009 -0.00236 -0.00245 -1.04931 D21 1.03936 0.00002 -0.00008 -0.00195 -0.00203 1.03733 D22 -1.07119 -0.00001 -0.00031 -0.00159 -0.00190 -1.07309 D23 1.02886 -0.00004 -0.00032 -0.00182 -0.00214 1.02672 D24 3.11508 0.00002 -0.00031 -0.00141 -0.00172 3.11336 D25 1.02918 -0.00006 -0.00020 -0.00232 -0.00252 1.02666 D26 3.12923 -0.00009 -0.00020 -0.00256 -0.00276 3.12647 D27 -1.06774 -0.00002 -0.00020 -0.00215 -0.00234 -1.07008 D28 -0.19479 0.00005 -0.00216 0.00080 -0.00136 -0.19615 D29 1.91444 0.00002 -0.00244 0.00057 -0.00186 1.91257 D30 -2.30087 0.00002 -0.00248 0.00038 -0.00210 -2.30297 D31 -2.34666 0.00003 -0.00237 0.00106 -0.00132 -2.34797 D32 -0.23743 0.00001 -0.00265 0.00082 -0.00182 -0.23925 D33 1.83045 0.00001 -0.00269 0.00063 -0.00206 1.82839 D34 1.85789 0.00008 -0.00243 0.00167 -0.00076 1.85713 D35 -2.31607 0.00006 -0.00270 0.00144 -0.00126 -2.31734 D36 -0.24820 0.00006 -0.00274 0.00124 -0.00150 -0.24970 D37 -0.26147 0.00006 0.00189 0.00274 0.00463 -0.25684 D38 1.78912 -0.00005 0.00193 0.00283 0.00476 1.79388 D39 -2.41895 0.00017 0.00189 0.00380 0.00568 -2.41326 D40 -2.37644 -0.00003 0.00212 0.00290 0.00503 -2.37142 D41 -0.32585 -0.00014 0.00216 0.00299 0.00515 -0.32069 D42 1.74927 0.00008 0.00212 0.00396 0.00608 1.75535 D43 1.83559 0.00014 0.00213 0.00383 0.00596 1.84155 D44 -2.39701 0.00003 0.00217 0.00392 0.00609 -2.39091 D45 -0.32189 0.00025 0.00213 0.00489 0.00702 -0.31487 D46 0.61503 -0.00002 -0.00092 -0.00504 -0.00596 0.60907 D47 2.80631 0.00006 -0.00085 -0.00469 -0.00554 2.80077 D48 -1.36112 -0.00007 -0.00089 -0.00610 -0.00699 -1.36811 D49 -1.44965 0.00002 -0.00095 -0.00520 -0.00616 -1.45580 D50 0.74163 0.00010 -0.00089 -0.00485 -0.00574 0.73590 D51 2.85739 -0.00003 -0.00092 -0.00627 -0.00719 2.85020 D52 2.77497 -0.00005 -0.00085 -0.00551 -0.00636 2.76860 D53 -1.31694 0.00003 -0.00079 -0.00516 -0.00595 -1.32288 D54 0.79882 -0.00010 -0.00082 -0.00657 -0.00740 0.79143 D55 3.12698 -0.00009 -0.00031 -0.00486 -0.00517 3.12181 D56 -1.05860 -0.00014 -0.00032 -0.00520 -0.00552 -1.06412 D57 1.03858 -0.00008 -0.00029 -0.00479 -0.00509 1.03349 D58 1.05646 -0.00003 -0.00032 -0.00592 -0.00624 1.05022 D59 -3.12912 -0.00008 -0.00034 -0.00626 -0.00659 -3.13572 D60 -1.03195 -0.00002 -0.00031 -0.00585 -0.00616 -1.03810 D61 -1.05650 0.00002 -0.00034 -0.00479 -0.00513 -1.06163 D62 1.04110 -0.00004 -0.00035 -0.00514 -0.00549 1.03562 D63 3.13828 0.00003 -0.00032 -0.00473 -0.00505 3.13323 Item Value Threshold Converged? Maximum Force 0.001045 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.020703 0.001800 NO RMS Displacement 0.004360 0.001200 NO Predicted change in Energy=-8.887811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005858 -0.016601 0.018497 2 6 0 0.001198 -0.098938 1.559955 3 6 0 1.485665 0.088187 1.988812 4 6 0 2.313999 -0.018372 0.681117 5 6 0 1.362941 -0.625493 -0.368207 6 6 0 1.795085 -0.392537 -1.815818 7 1 0 2.780118 -0.832644 -2.013828 8 1 0 1.087578 -0.835604 -2.526592 9 1 0 1.862241 0.681458 -2.035483 10 1 0 1.299302 -1.712269 -0.190989 11 1 0 2.621710 0.982070 0.346118 12 1 0 3.233389 -0.602889 0.805009 13 1 0 1.645205 1.054781 2.478865 14 1 0 1.779300 -0.680214 2.712242 15 1 0 -0.670252 0.634995 2.019977 16 1 0 -0.357271 -1.090780 1.866827 17 6 0 -1.224432 -0.670866 -0.632254 18 1 0 -1.198469 -0.586131 -1.725098 19 1 0 -1.275966 -1.738408 -0.379851 20 1 0 -2.155953 -0.204627 -0.288309 21 1 0 0.017962 1.047064 -0.271244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543672 0.000000 3 C 2.473411 1.556462 0.000000 4 C 2.412635 2.475459 1.551631 0.000000 5 C 1.547223 2.418556 2.465753 1.540840 0.000000 6 C 2.597967 3.834068 3.847343 2.577587 1.528592 7 H 3.543717 4.586136 4.306351 2.853600 2.181598 8 H 2.888571 4.292175 4.626093 3.530067 2.186000 9 H 2.862851 4.123066 4.085184 2.841436 2.176518 10 H 2.150026 2.711773 2.833355 2.158579 1.102968 11 H 2.829982 3.083677 2.188166 1.098997 2.163104 12 H 3.384532 3.357226 2.221151 1.096489 2.208060 13 H 3.150759 2.208669 1.095404 2.197918 3.317954 14 H 3.299005 2.197110 1.095451 2.202138 3.108942 15 H 2.207242 1.095957 2.224398 3.335444 3.380255 16 H 2.166489 1.098372 2.191177 3.113142 2.858496 17 C 1.528548 2.575859 3.845877 3.830298 2.601206 18 H 2.187877 3.531024 4.631674 4.295306 2.898882 19 H 2.176344 2.842861 4.071070 4.119712 2.864008 20 H 2.179998 2.842631 4.304927 4.577658 3.544873 21 H 1.102679 2.160299 2.860323 2.704428 2.148445 6 7 8 9 10 6 C 0.000000 7 H 1.096901 0.000000 8 H 1.096391 1.768510 0.000000 9 H 1.098284 1.770726 1.772785 0.000000 10 H 2.151178 2.507848 2.503680 3.073920 0.000000 11 H 2.691992 2.981212 3.729606 2.517773 3.049050 12 H 2.996949 2.864278 3.969664 3.405582 2.442014 13 H 4.534479 5.003468 5.379508 4.534955 3.860613 14 H 4.537217 4.833282 5.286587 4.939830 3.118378 15 H 4.674080 5.507322 5.091553 4.781467 3.778512 16 H 4.322274 4.996932 4.631936 4.826498 2.713869 17 C 3.255115 4.239261 2.993500 3.650395 2.765586 18 H 3.001179 3.996659 2.435290 3.327322 3.140149 19 H 3.647564 4.465658 3.318116 4.294789 2.582316 20 H 4.240200 5.266556 3.991057 4.470307 3.771106 21 H 2.759769 3.768210 3.126517 2.578289 3.043384 11 12 13 14 15 11 H 0.000000 12 H 1.759780 0.000000 13 H 2.346798 2.841125 0.000000 14 H 3.011874 2.399561 1.755749 0.000000 15 H 3.709350 4.271640 2.397527 2.865189 0.000000 16 H 3.934920 3.776021 2.997988 2.334144 1.760600 17 C 4.299095 4.684284 4.570747 4.495347 3.007776 18 H 4.619844 5.103243 5.334077 5.344712 3.974386 19 H 4.808317 4.798706 4.950495 4.473864 3.429155 20 H 4.963548 5.513526 4.867459 4.971489 2.870620 21 H 2.676727 3.770894 3.195478 3.871303 2.427577 16 17 18 19 20 16 H 0.000000 17 C 2.678376 0.000000 18 H 3.723467 1.096431 0.000000 19 H 2.512167 1.098185 1.772974 0.000000 20 H 2.943660 1.097000 1.768243 1.770662 0.000000 21 H 3.046723 2.150616 2.502143 3.073255 2.508570 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 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 0.370741 0.698671 0.331572 2 6 0 -1.038881 1.236328 0.004746 3 6 0 -1.974447 -0.007436 -0.013779 4 6 0 -1.031177 -1.239100 0.014595 5 6 0 0.370827 -0.700304 -0.329311 6 6 0 1.516916 -1.620340 0.090937 7 1 0 1.443268 -2.598814 -0.399324 8 1 0 2.493913 -1.195224 -0.167576 9 1 0 1.502642 -1.791754 1.175667 10 1 0 0.425370 -0.546729 -1.420172 11 1 0 -1.007775 -1.674002 1.023608 12 1 0 -1.353331 -2.038778 -0.662914 13 1 0 -2.655574 -0.012678 0.844095 14 1 0 -2.603146 -0.005461 -0.910856 15 1 0 -1.366951 2.004898 0.713824 16 1 0 -1.020582 1.708587 -0.986746 17 6 0 1.504761 1.629270 -0.097898 18 1 0 2.488817 1.218345 0.156925 19 1 0 1.482339 1.797386 -1.182907 20 1 0 1.420810 2.608209 0.389996 21 1 0 0.437758 0.543476 1.421216 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0779719 2.7109981 1.5725869 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.6650746886 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.91D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417768/Gau-28564.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000138 -0.000010 -0.000174 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.187605579 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0103 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 0.000797675 0.000346244 0.000152538 2 6 0.000946934 0.000013686 0.000250689 3 6 -0.001310462 -0.000111691 -0.000093911 4 6 0.001271378 0.000475383 0.000089129 5 6 -0.001334013 -0.000515437 0.000158581 6 6 0.000143192 0.000243206 -0.000071243 7 1 -0.000105718 0.000014235 0.000059513 8 1 0.000174592 -0.000017758 -0.000051839 9 1 -0.000092190 -0.000138884 0.000030113 10 1 0.000032270 0.000103883 -0.000204800 11 1 -0.000067256 -0.000087088 -0.000010076 12 1 -0.000339783 -0.000011898 -0.000098702 13 1 0.000104162 -0.000107221 0.000016656 14 1 0.000152896 0.000111740 0.000034140 15 1 -0.000010271 -0.000111068 -0.000083949 16 1 -0.000202184 0.000046287 0.000067249 17 6 -0.000147172 -0.000179844 -0.000007312 18 1 -0.000022808 0.000020358 0.000083583 19 1 0.000043316 0.000076245 -0.000077912 20 1 0.000108163 -0.000074326 -0.000090302 21 1 -0.000142721 -0.000096051 -0.000152146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001334013 RMS 0.000357065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000665913 RMS 0.000126602 Search for a local minimum. Step number 9 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.46D-05 DEPred=-8.89D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 1.6478D+00 1.1359D-01 Trust test= 1.65D+00 RLast= 3.79D-02 DXMaxT set to 9.80D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00334 0.00353 0.00498 0.01983 Eigenvalues --- 0.02136 0.03709 0.03801 0.03926 0.04098 Eigenvalues --- 0.04548 0.04919 0.05199 0.05398 0.05448 Eigenvalues --- 0.05492 0.05514 0.05543 0.05584 0.06078 Eigenvalues --- 0.06760 0.07166 0.07232 0.07356 0.09264 Eigenvalues --- 0.10404 0.12365 0.14540 0.15916 0.16000 Eigenvalues --- 0.16002 0.16010 0.16102 0.16492 0.18471 Eigenvalues --- 0.20493 0.24992 0.26980 0.27068 0.28572 Eigenvalues --- 0.28943 0.29223 0.30047 0.31762 0.31873 Eigenvalues --- 0.31895 0.31931 0.31968 0.31983 0.32028 Eigenvalues --- 0.32108 0.32161 0.32191 0.32204 0.32210 Eigenvalues --- 0.32555 0.33994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.87176503D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.65026 -0.23292 -2.00000 0.58266 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00982197 RMS(Int)= 0.00010185 Iteration 2 RMS(Cart)= 0.00007532 RMS(Int)= 0.00008424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91712 0.00005 -0.00059 0.00022 -0.00034 2.91678 R2 2.92383 -0.00061 -0.00225 -0.00065 -0.00295 2.92088 R3 2.88854 0.00012 0.00046 0.00046 0.00092 2.88946 R4 2.08376 -0.00006 -0.00001 -0.00021 -0.00022 2.08354 R5 2.94129 -0.00067 -0.00464 -0.00029 -0.00486 2.93642 R6 2.07106 -0.00010 -0.00012 -0.00001 -0.00013 2.07093 R7 2.07562 0.00004 0.00051 -0.00015 0.00036 2.07598 R8 2.93216 0.00032 0.00184 0.00058 0.00243 2.93459 R9 2.07001 -0.00007 -0.00001 0.00002 0.00001 2.07002 R10 2.07010 -0.00001 0.00021 -0.00017 0.00004 2.07014 R11 2.91177 0.00046 0.00289 0.00081 0.00364 2.91541 R12 2.07680 -0.00010 -0.00022 -0.00033 -0.00055 2.07625 R13 2.07206 -0.00029 -0.00100 -0.00007 -0.00106 2.07100 R14 2.88862 0.00008 0.00029 0.00043 0.00072 2.88934 R15 2.08431 -0.00014 -0.00049 -0.00017 -0.00066 2.08365 R16 2.07284 -0.00011 -0.00025 -0.00000 -0.00025 2.07259 R17 2.07188 -0.00007 -0.00010 0.00002 -0.00008 2.07180 R18 2.07546 -0.00015 -0.00046 -0.00005 -0.00051 2.07494 R19 2.07196 -0.00008 -0.00011 -0.00004 -0.00015 2.07180 R20 2.07527 -0.00010 -0.00023 -0.00010 -0.00034 2.07493 R21 2.07303 -0.00015 -0.00043 0.00002 -0.00041 2.07262 A1 1.79727 0.00007 0.00073 -0.00041 0.00054 1.79781 A2 1.98880 0.00008 0.00009 0.00027 0.00024 1.98904 A3 1.88992 0.00001 0.00159 0.00022 0.00178 1.89170 A4 2.01576 -0.00021 -0.00226 -0.00084 -0.00320 2.01256 A5 1.87007 0.00010 0.00109 0.00104 0.00210 1.87217 A6 1.89467 -0.00002 -0.00090 -0.00016 -0.00100 1.89367 A7 1.84739 0.00007 0.00040 -0.00052 0.00034 1.84774 A8 1.96127 -0.00005 0.00025 -0.00102 -0.00094 1.96032 A9 1.90251 -0.00003 -0.00037 0.00046 -0.00001 1.90250 A10 1.96943 0.00000 0.00026 0.00012 0.00024 1.96967 A11 1.92075 0.00007 0.00059 0.00151 0.00200 1.92274 A12 1.86241 -0.00006 -0.00113 -0.00046 -0.00153 1.86089 A13 1.84282 0.00009 0.00062 0.00041 0.00148 1.84430 A14 1.94793 0.00007 -0.00048 0.00011 -0.00049 1.94745 A15 1.93187 0.00002 0.00199 0.00099 0.00286 1.93473 A16 1.93894 -0.00010 -0.00162 -0.00041 -0.00213 1.93681 A17 1.94475 -0.00004 0.00073 -0.00057 0.00000 1.94476 A18 1.85926 -0.00005 -0.00122 -0.00052 -0.00168 1.85758 A19 1.84574 -0.00029 0.00031 -0.00072 -0.00014 1.84560 A20 1.92182 0.00011 0.00017 0.00067 0.00081 1.92263 A21 1.97035 0.00012 0.00047 -0.00019 0.00016 1.97051 A22 1.90067 0.00004 -0.00035 0.00106 0.00063 1.90130 A23 1.96540 0.00003 -0.00199 -0.00103 -0.00310 1.96230 A24 1.85975 0.00001 0.00133 0.00030 0.00168 1.86143 A25 1.79342 0.00000 0.00234 0.00025 0.00272 1.79613 A26 2.01177 0.00011 0.00088 -0.00032 0.00048 2.01226 A27 1.87188 0.00003 0.00055 0.00076 0.00132 1.87320 A28 1.99367 -0.00019 -0.00326 -0.00064 -0.00397 1.98970 A29 1.89065 0.00010 0.00088 0.00009 0.00095 1.89160 A30 1.89509 -0.00003 -0.00104 -0.00003 -0.00105 1.89403 A31 1.94301 -0.00010 -0.00119 -0.00010 -0.00128 1.94173 A32 1.94972 0.00020 0.00156 0.00032 0.00187 1.95159 A33 1.93449 -0.00004 -0.00001 -0.00020 -0.00022 1.93427 A34 1.87583 -0.00008 -0.00083 -0.00006 -0.00089 1.87494 A35 1.87689 0.00007 0.00043 0.00008 0.00051 1.87740 A36 1.88071 -0.00005 0.00003 -0.00003 -0.00001 1.88070 A37 1.95237 -0.00002 -0.00024 -0.00036 -0.00060 1.95177 A38 1.93440 -0.00000 0.00023 -0.00040 -0.00017 1.93424 A39 1.94073 0.00006 0.00029 0.00063 0.00092 1.94165 A40 1.88107 -0.00001 -0.00037 0.00002 -0.00035 1.88072 A41 1.87525 -0.00004 -0.00037 0.00003 -0.00033 1.87491 A42 1.87679 0.00000 0.00046 0.00008 0.00054 1.87733 D1 0.57063 0.00013 0.00302 0.00250 0.00556 0.57619 D2 2.72760 0.00015 0.00377 0.00167 0.00551 2.73311 D3 -1.49482 0.00003 0.00226 0.00077 0.00303 -1.49178 D4 2.76713 -0.00004 0.00077 0.00131 0.00209 2.76922 D5 -1.35908 -0.00002 0.00152 0.00049 0.00204 -1.35704 D6 0.70168 -0.00015 0.00002 -0.00041 -0.00043 0.70125 D7 -1.40600 -0.00002 0.00083 0.00143 0.00224 -1.40375 D8 0.75098 0.00001 0.00158 0.00060 0.00219 0.75317 D9 2.81174 -0.00012 0.00007 -0.00029 -0.00028 2.81146 D10 -0.72496 -0.00008 0.00661 -0.00139 0.00513 -0.71983 D11 -2.90485 0.00010 0.00847 -0.00058 0.00785 -2.89699 D12 1.26595 0.00004 0.00883 -0.00089 0.00791 1.27386 D13 -2.90396 -0.00010 0.00733 -0.00091 0.00638 -2.89757 D14 1.19934 0.00008 0.00919 -0.00009 0.00910 1.20844 D15 -0.91305 0.00002 0.00955 -0.00041 0.00916 -0.90389 D16 1.26613 -0.00000 0.00913 -0.00093 0.00819 1.27432 D17 -0.91375 0.00017 0.01099 -0.00011 0.01090 -0.90285 D18 -3.02614 0.00011 0.01135 -0.00042 0.01096 -3.01518 D19 3.13407 0.00000 -0.00578 0.00141 -0.00444 3.12963 D20 -1.04931 -0.00002 -0.00627 0.00092 -0.00541 -1.05472 D21 1.03733 0.00002 -0.00535 0.00117 -0.00424 1.03309 D22 -1.07309 -0.00001 -0.00647 0.00042 -0.00598 -1.07907 D23 1.02672 -0.00004 -0.00695 -0.00007 -0.00695 1.01977 D24 3.11336 0.00001 -0.00603 0.00018 -0.00578 3.10758 D25 1.02666 -0.00004 -0.00723 0.00108 -0.00615 1.02051 D26 3.12647 -0.00006 -0.00771 0.00059 -0.00712 3.11935 D27 -1.07008 -0.00002 -0.00679 0.00084 -0.00595 -1.07603 D28 -0.19615 0.00002 -0.01051 -0.00272 -0.01329 -0.20943 D29 1.91257 0.00000 -0.01233 -0.00290 -0.01522 1.89735 D30 -2.30297 0.00000 -0.01287 -0.00283 -0.01577 -2.31874 D31 -2.34797 0.00003 -0.01126 -0.00117 -0.01249 -2.36047 D32 -0.23925 0.00001 -0.01308 -0.00135 -0.01443 -0.25368 D33 1.82839 0.00002 -0.01361 -0.00128 -0.01497 1.81342 D34 1.85713 0.00006 -0.01040 -0.00170 -0.01208 1.84504 D35 -2.31734 0.00004 -0.01221 -0.00188 -0.01402 -2.33135 D36 -0.24970 0.00004 -0.01275 -0.00181 -0.01456 -0.26426 D37 -0.25684 0.00004 0.01496 0.00216 0.01712 -0.23972 D38 1.79388 -0.00002 0.01482 0.00335 0.01821 1.81209 D39 -2.41326 0.00013 0.01693 0.00407 0.02100 -2.39227 D40 -2.37142 -0.00005 0.01604 0.00200 0.01799 -2.35342 D41 -0.32069 -0.00012 0.01589 0.00319 0.01907 -0.30162 D42 1.75535 0.00004 0.01800 0.00391 0.02186 1.77721 D43 1.84155 0.00010 0.01818 0.00330 0.02150 1.86305 D44 -2.39091 0.00004 0.01803 0.00449 0.02258 -2.36833 D45 -0.31487 0.00019 0.02014 0.00521 0.02537 -0.28950 D46 0.60907 0.00002 -0.01346 -0.00053 -0.01389 0.59518 D47 2.80077 0.00005 -0.01264 -0.00113 -0.01373 2.78704 D48 -1.36811 -0.00004 -0.01549 -0.00153 -0.01699 -1.38510 D49 -1.45580 0.00004 -0.01366 -0.00146 -0.01508 -1.47089 D50 0.73590 0.00006 -0.01284 -0.00206 -0.01492 0.72097 D51 2.85020 -0.00003 -0.01569 -0.00246 -0.01819 2.83202 D52 2.76860 -0.00001 -0.01388 -0.00190 -0.01569 2.75291 D53 -1.32288 0.00001 -0.01306 -0.00250 -0.01554 -1.33842 D54 0.79143 -0.00008 -0.01591 -0.00290 -0.01880 0.77263 D55 3.12181 -0.00008 -0.01357 -0.00133 -0.01487 3.10694 D56 -1.06412 -0.00011 -0.01438 -0.00126 -0.01562 -1.07974 D57 1.03349 -0.00007 -0.01332 -0.00123 -0.01452 1.01897 D58 1.05022 -0.00001 -0.01485 -0.00092 -0.01580 1.03442 D59 -3.13572 -0.00005 -0.01566 -0.00085 -0.01654 3.13093 D60 -1.03810 -0.00001 -0.01460 -0.00082 -0.01544 -1.05354 D61 -1.06163 0.00001 -0.01305 -0.00059 -0.01363 -1.07526 D62 1.03562 -0.00002 -0.01386 -0.00052 -0.01438 1.02124 D63 3.13323 0.00002 -0.01279 -0.00049 -0.01328 3.11995 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.048565 0.001800 NO RMS Displacement 0.009824 0.001200 NO Predicted change in Energy=-1.384563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006498 -0.016466 0.019241 2 6 0 0.002531 -0.098579 1.560522 3 6 0 1.484125 0.093989 1.987564 4 6 0 2.316255 -0.028803 0.682177 5 6 0 1.359197 -0.626960 -0.369669 6 6 0 1.794709 -0.385729 -1.815316 7 1 0 2.784954 -0.815530 -2.009194 8 1 0 1.096199 -0.834167 -2.531532 9 1 0 1.851895 0.689255 -2.031577 10 1 0 1.292789 -1.714536 -0.200733 11 1 0 2.640406 0.965326 0.344861 12 1 0 3.224505 -0.628588 0.810217 13 1 0 1.642925 1.067698 2.463583 14 1 0 1.779414 -0.662311 2.723004 15 1 0 -0.671456 0.633132 2.020214 16 1 0 -0.354281 -1.091043 1.868000 17 6 0 -1.224926 -0.673116 -0.630522 18 1 0 -1.201859 -0.584112 -1.723011 19 1 0 -1.271112 -1.741745 -0.382494 20 1 0 -2.157487 -0.212106 -0.283064 21 1 0 0.015205 1.046571 -0.272525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543493 0.000000 3 C 2.471529 1.553888 0.000000 4 C 2.415537 2.475818 1.552918 0.000000 5 C 1.545664 2.417719 2.468182 1.542767 0.000000 6 C 2.597364 3.832837 3.845580 2.576213 1.528972 7 H 3.541928 4.582441 4.300402 2.842902 2.180914 8 H 2.896726 4.299082 4.629708 3.530591 2.187637 9 H 2.856138 4.116310 4.079595 2.845294 2.176490 10 H 2.149413 2.716266 2.845350 2.160719 1.102620 11 H 2.841839 3.093237 2.189678 1.098704 2.165047 12 H 3.382265 3.350371 2.221978 1.095926 2.207150 13 H 3.141785 2.206040 1.095409 2.197521 3.313561 14 H 3.304078 2.196923 1.095471 2.203294 3.121291 15 H 2.206363 1.095890 2.222222 3.339898 3.379781 16 H 2.166467 1.098563 2.190510 3.109066 2.856316 17 C 1.529034 2.576318 3.844708 3.831224 2.597665 18 H 2.187819 3.530990 4.630627 4.297723 2.896960 19 H 2.176517 2.845606 4.071662 4.115446 2.856822 20 H 2.180921 2.842073 4.302417 4.580356 3.542128 21 H 1.102564 2.161387 2.858871 2.713433 2.148594 6 7 8 9 10 6 C 0.000000 7 H 1.096769 0.000000 8 H 1.096348 1.767788 0.000000 9 H 1.098012 1.770728 1.772526 0.000000 10 H 2.150472 2.511036 2.499264 3.072914 0.000000 11 H 2.684570 2.955320 3.727786 2.519012 3.048837 12 H 2.999453 2.859586 3.967270 3.420024 2.435740 13 H 4.521555 4.985631 5.372818 4.515900 3.868075 14 H 4.546765 4.840277 5.301553 4.943483 3.145190 15 H 4.672401 5.502865 5.098624 4.773621 3.781852 16 H 4.322319 4.996333 4.639587 4.821138 2.716844 17 C 3.256458 4.242659 3.004563 3.644974 2.758290 18 H 3.004545 4.003764 2.448939 3.322964 3.133442 19 H 3.645684 4.467180 3.323586 4.287471 2.570480 20 H 4.242381 5.269855 4.003629 4.465971 3.764104 21 H 2.756505 3.762306 3.131906 2.568145 3.043204 11 12 13 14 15 11 H 0.000000 12 H 1.760196 0.000000 13 H 2.344021 2.848228 0.000000 14 H 3.007669 2.397536 1.754668 0.000000 15 H 3.726337 4.270192 2.396201 2.859868 0.000000 16 H 3.939132 3.760383 3.000618 2.338268 1.759700 17 C 4.310064 4.677087 4.563823 4.502478 3.006495 18 H 4.630319 5.100188 5.324363 5.353611 3.971744 19 H 4.812199 4.782494 4.948205 4.484976 3.431128 20 H 4.980002 5.507682 4.860566 4.973764 2.868416 21 H 2.698045 3.778637 3.183741 3.873746 2.428804 16 17 18 19 20 16 H 0.000000 17 C 2.678675 0.000000 18 H 3.724343 1.096352 0.000000 19 H 2.515695 1.098007 1.772539 0.000000 20 H 2.941286 1.096781 1.767785 1.770690 0.000000 21 H 3.047583 2.150211 2.498856 3.072688 2.510970 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 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 0.371386 0.698593 0.331785 2 6 0 -1.038123 1.236415 0.005592 3 6 0 -1.973788 -0.004125 -0.007033 4 6 0 -1.032760 -1.239397 0.004090 5 6 0 0.372664 -0.698055 -0.330368 6 6 0 1.513118 -1.622515 0.096828 7 1 0 1.430474 -2.604487 -0.384634 8 1 0 2.493545 -1.208907 -0.167121 9 1 0 1.499033 -1.783666 1.182858 10 1 0 0.435817 -0.544613 -1.420432 11 1 0 -1.012015 -1.690577 1.005668 12 1 0 -1.353517 -2.026132 -0.688165 13 1 0 -2.642744 -0.013068 0.860342 14 1 0 -2.616585 0.001291 -0.894073 15 1 0 -1.363307 2.007607 0.713048 16 1 0 -1.020475 1.707562 -0.986653 17 6 0 1.506064 1.627961 -0.100335 18 1 0 2.489509 1.218286 0.158490 19 1 0 1.485946 1.789848 -1.186156 20 1 0 1.421717 2.609269 0.382209 21 1 0 0.441227 0.544332 1.421268 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0769382 2.7120492 1.5729383 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.6730209302 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.92D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417768/Gau-28564.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000118 -0.000026 0.000616 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.187619895 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0103 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 0.000117900 0.000053776 -0.000041337 2 6 -0.000051008 -0.000053336 0.000031960 3 6 0.000010822 -0.000003261 0.000028423 4 6 0.000005190 0.000087982 -0.000073012 5 6 -0.000079660 -0.000068764 0.000030437 6 6 0.000022572 -0.000009668 -0.000045796 7 1 -0.000007331 0.000002399 -0.000002660 8 1 0.000005810 0.000006290 0.000010756 9 1 -0.000000250 0.000009899 0.000006522 10 1 0.000011564 0.000006039 0.000019049 11 1 0.000004237 -0.000028247 0.000003774 12 1 -0.000001347 0.000000419 -0.000003623 13 1 0.000014707 -0.000022567 0.000004795 14 1 -0.000003209 0.000029591 0.000009767 15 1 -0.000028875 -0.000024685 -0.000001784 16 1 -0.000000895 0.000024343 -0.000012419 17 6 -0.000041415 -0.000003018 -0.000007258 18 1 0.000012440 0.000010732 0.000016060 19 1 0.000003979 -0.000006763 0.000009859 20 1 0.000005543 -0.000006036 -0.000006278 21 1 -0.000000774 -0.000005126 0.000022764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117900 RMS 0.000031501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048325 RMS 0.000013219 Search for a local minimum. Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.43D-05 DEPred=-1.38D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.6478D+00 3.1685D-01 Trust test= 1.03D+00 RLast= 1.06D-01 DXMaxT set to 9.80D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00332 0.00347 0.00499 0.01985 Eigenvalues --- 0.02119 0.03711 0.03812 0.03928 0.04095 Eigenvalues --- 0.04556 0.04906 0.05180 0.05398 0.05444 Eigenvalues --- 0.05484 0.05510 0.05524 0.05561 0.06069 Eigenvalues --- 0.06743 0.07172 0.07229 0.07325 0.09268 Eigenvalues --- 0.10394 0.12358 0.14440 0.15892 0.16000 Eigenvalues --- 0.16002 0.16009 0.16102 0.16491 0.18438 Eigenvalues --- 0.20432 0.24620 0.26945 0.27028 0.28577 Eigenvalues --- 0.28941 0.29224 0.30045 0.31761 0.31868 Eigenvalues --- 0.31896 0.31936 0.31965 0.31984 0.32014 Eigenvalues --- 0.32107 0.32161 0.32191 0.32204 0.32210 Eigenvalues --- 0.32552 0.33722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.54647303D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.30667 -0.75303 0.19035 0.73037 -0.47436 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01171031 RMS(Int)= 0.00016905 Iteration 2 RMS(Cart)= 0.00011354 RMS(Int)= 0.00014331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91678 0.00001 -0.00148 0.00008 -0.00141 2.91537 R2 2.92088 -0.00004 -0.00011 -0.00019 -0.00021 2.92067 R3 2.88946 0.00001 -0.00004 0.00000 -0.00004 2.88942 R4 2.08354 -0.00001 0.00011 -0.00002 0.00008 2.08363 R5 2.93642 0.00004 -0.00048 -0.00023 -0.00080 2.93562 R6 2.07093 0.00000 0.00005 0.00001 0.00005 2.07099 R7 2.07598 -0.00003 0.00017 -0.00005 0.00012 2.07611 R8 2.93459 0.00005 0.00167 0.00015 0.00178 2.93637 R9 2.07002 -0.00002 0.00006 -0.00006 0.00000 2.07003 R10 2.07014 -0.00001 -0.00019 0.00001 -0.00018 2.06996 R11 2.91541 -0.00001 0.00072 -0.00001 0.00077 2.91618 R12 2.07625 -0.00003 -0.00021 -0.00006 -0.00027 2.07598 R13 2.07100 -0.00000 -0.00000 -0.00005 -0.00005 2.07095 R14 2.88934 0.00004 0.00009 0.00007 0.00016 2.88950 R15 2.08365 -0.00000 -0.00005 -0.00003 -0.00009 2.08356 R16 2.07259 -0.00001 0.00004 -0.00005 -0.00001 2.07258 R17 2.07180 -0.00001 0.00002 -0.00008 -0.00006 2.07174 R18 2.07494 0.00001 0.00001 0.00001 0.00002 2.07496 R19 2.07180 -0.00001 -0.00000 -0.00007 -0.00007 2.07174 R20 2.07493 0.00001 -0.00000 0.00004 0.00004 2.07497 R21 2.07262 -0.00001 0.00004 -0.00008 -0.00004 2.07257 A1 1.79781 0.00003 -0.00223 0.00020 -0.00235 1.79546 A2 1.98904 -0.00003 0.00048 -0.00017 0.00050 1.98954 A3 1.89170 0.00000 0.00022 -0.00014 0.00009 1.89179 A4 2.01256 -0.00001 0.00029 -0.00005 0.00038 2.01294 A5 1.87217 0.00000 0.00081 0.00004 0.00089 1.87306 A6 1.89367 0.00001 0.00041 0.00011 0.00044 1.89410 A7 1.84774 -0.00003 -0.00133 -0.00014 -0.00220 1.84554 A8 1.96032 0.00000 0.00175 0.00009 0.00210 1.96242 A9 1.90250 0.00000 -0.00153 0.00006 -0.00129 1.90120 A10 1.96967 0.00002 0.00089 0.00006 0.00118 1.97085 A11 1.92274 0.00002 -0.00019 -0.00005 -0.00007 1.92267 A12 1.86089 -0.00002 0.00033 -0.00001 0.00020 1.86109 A13 1.84430 -0.00001 0.00004 0.00007 -0.00068 1.84362 A14 1.94745 0.00001 -0.00159 -0.00005 -0.00144 1.94601 A15 1.93473 0.00000 0.00137 -0.00010 0.00149 1.93623 A16 1.93681 -0.00000 -0.00184 0.00012 -0.00152 1.93530 A17 1.94476 0.00001 0.00236 0.00003 0.00262 1.94738 A18 1.85758 -0.00001 -0.00027 -0.00007 -0.00045 1.85713 A19 1.84560 -0.00000 0.00168 0.00001 0.00112 1.84672 A20 1.92263 0.00001 -0.00010 0.00011 0.00011 1.92275 A21 1.97051 -0.00001 -0.00017 -0.00006 -0.00001 1.97050 A22 1.90130 0.00000 0.00034 -0.00007 0.00043 1.90173 A23 1.96230 -0.00000 -0.00111 -0.00004 -0.00098 1.96132 A24 1.86143 -0.00000 -0.00061 0.00007 -0.00064 1.86078 A25 1.79613 -0.00001 0.00052 -0.00013 0.00015 1.79628 A26 2.01226 0.00001 0.00046 0.00018 0.00077 2.01303 A27 1.87320 0.00000 -0.00067 0.00003 -0.00064 1.87257 A28 1.98970 -0.00001 -0.00045 -0.00013 -0.00042 1.98928 A29 1.89160 0.00001 0.00034 -0.00014 0.00020 1.89180 A30 1.89403 0.00000 -0.00020 0.00016 -0.00009 1.89395 A31 1.94173 0.00001 0.00004 -0.00002 0.00002 1.94175 A32 1.95159 -0.00000 0.00004 -0.00004 -0.00000 1.95159 A33 1.93427 -0.00001 -0.00005 0.00000 -0.00004 1.93423 A34 1.87494 -0.00000 -0.00001 -0.00001 -0.00002 1.87492 A35 1.87740 0.00000 -0.00009 0.00004 -0.00005 1.87735 A36 1.88070 0.00001 0.00006 0.00004 0.00010 1.88080 A37 1.95177 -0.00003 0.00002 -0.00021 -0.00019 1.95158 A38 1.93424 -0.00001 -0.00013 0.00012 -0.00001 1.93423 A39 1.94165 0.00001 0.00012 -0.00006 0.00007 1.94172 A40 1.88072 0.00002 -0.00004 0.00009 0.00005 1.88077 A41 1.87491 0.00001 0.00002 0.00000 0.00002 1.87494 A42 1.87733 0.00000 0.00001 0.00005 0.00006 1.87739 D1 0.57619 0.00002 0.01835 0.00003 0.01831 0.59450 D2 2.73311 0.00003 0.01963 0.00006 0.01957 2.75268 D3 -1.49178 0.00001 0.02012 0.00014 0.02025 -1.47153 D4 2.76922 0.00001 0.01740 0.00002 0.01742 2.78664 D5 -1.35704 0.00001 0.01868 0.00005 0.01867 -1.33837 D6 0.70125 -0.00000 0.01917 0.00012 0.01936 0.72061 D7 -1.40375 0.00000 0.01838 -0.00005 0.01836 -1.38539 D8 0.75317 0.00001 0.01966 -0.00002 0.01962 0.77279 D9 2.81146 -0.00001 0.02015 0.00006 0.02030 2.83177 D10 -0.71983 -0.00003 -0.00493 -0.00001 -0.00476 -0.72459 D11 -2.89699 -0.00001 -0.00503 0.00013 -0.00481 -2.90180 D12 1.27386 -0.00003 -0.00458 -0.00021 -0.00472 1.26914 D13 -2.89757 -0.00001 -0.00406 0.00008 -0.00389 -2.90147 D14 1.20844 0.00001 -0.00415 0.00022 -0.00394 1.20451 D15 -0.90389 -0.00000 -0.00370 -0.00012 -0.00385 -0.90774 D16 1.27432 -0.00002 -0.00536 -0.00006 -0.00536 1.26896 D17 -0.90285 0.00000 -0.00545 0.00008 -0.00540 -0.90825 D18 -3.01518 -0.00001 -0.00500 -0.00027 -0.00532 -3.02050 D19 3.12963 -0.00001 0.00119 -0.00013 0.00114 3.13077 D20 -1.05472 -0.00001 0.00105 -0.00007 0.00107 -1.05365 D21 1.03309 -0.00000 0.00106 0.00004 0.00119 1.03428 D22 -1.07907 0.00000 -0.00122 -0.00003 -0.00134 -1.08041 D23 1.01977 0.00000 -0.00135 0.00004 -0.00141 1.01836 D24 3.10758 0.00000 -0.00135 0.00015 -0.00129 3.10628 D25 1.02051 0.00000 0.00031 0.00007 0.00039 1.02090 D26 3.11935 0.00000 0.00018 0.00014 0.00032 3.11967 D27 -1.07603 0.00001 0.00018 0.00025 0.00043 -1.07559 D28 -0.20943 -0.00000 -0.02460 0.00003 -0.02453 -0.23396 D29 1.89735 -0.00000 -0.02774 0.00019 -0.02759 1.86976 D30 -2.31874 -0.00001 -0.02819 0.00000 -0.02810 -2.34684 D31 -2.36047 0.00000 -0.02642 -0.00002 -0.02635 -2.38682 D32 -0.25368 0.00000 -0.02955 0.00015 -0.02941 -0.28309 D33 1.81342 -0.00000 -0.03001 -0.00004 -0.02993 1.78349 D34 1.84504 -0.00000 -0.02728 -0.00001 -0.02733 1.81772 D35 -2.33135 -0.00000 -0.03041 0.00015 -0.03039 -2.36174 D36 -0.26426 -0.00001 -0.03087 -0.00003 -0.03090 -0.29516 D37 -0.23972 -0.00000 0.02158 0.00001 0.02158 -0.21814 D38 1.81209 0.00000 0.02287 -0.00002 0.02278 1.83486 D39 -2.39227 0.00001 0.02191 0.00010 0.02203 -2.37023 D40 -2.35342 -0.00001 0.02454 -0.00004 0.02457 -2.32885 D41 -0.30162 -0.00000 0.02583 -0.00007 0.02577 -0.27585 D42 1.77721 -0.00000 0.02487 0.00005 0.02503 1.80224 D43 1.86305 -0.00000 0.02453 -0.00005 0.02443 1.88748 D44 -2.36833 0.00001 0.02582 -0.00008 0.02562 -2.34271 D45 -0.28950 0.00001 0.02486 0.00004 0.02488 -0.26462 D46 0.59518 0.00002 -0.01045 -0.00005 -0.01062 0.58456 D47 2.78704 0.00001 -0.00977 0.00001 -0.00980 2.77724 D48 -1.38510 0.00001 -0.01007 0.00003 -0.01005 -1.39515 D49 -1.47089 -0.00000 -0.01140 -0.00014 -0.01158 -1.48246 D50 0.72097 -0.00000 -0.01073 -0.00008 -0.01076 0.71021 D51 2.83202 -0.00001 -0.01102 -0.00006 -0.01101 2.82101 D52 2.75291 0.00001 -0.01018 -0.00015 -0.01046 2.74244 D53 -1.33842 0.00000 -0.00950 -0.00009 -0.00965 -1.34806 D54 0.77263 0.00000 -0.00980 -0.00007 -0.00990 0.76273 D55 3.10694 -0.00001 -0.00014 -0.00010 -0.00029 3.10665 D56 -1.07974 -0.00001 -0.00010 -0.00016 -0.00031 -1.08005 D57 1.01897 -0.00001 -0.00002 -0.00014 -0.00021 1.01876 D58 1.03442 0.00001 -0.00085 0.00004 -0.00076 1.03367 D59 3.13093 0.00001 -0.00080 -0.00002 -0.00077 3.13015 D60 -1.05354 0.00001 -0.00073 -0.00000 -0.00068 -1.05422 D61 -1.07526 0.00000 -0.00085 0.00019 -0.00067 -1.07593 D62 1.02124 0.00001 -0.00081 0.00012 -0.00068 1.02056 D63 3.11995 0.00000 -0.00073 0.00014 -0.00058 3.11937 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.053347 0.001800 NO RMS Displacement 0.011716 0.001200 NO Predicted change in Energy=-4.893075D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006308 -0.016876 0.021456 2 6 0 0.004062 -0.109264 1.561397 3 6 0 1.482950 0.103969 1.986447 4 6 0 2.317262 -0.033516 0.682797 5 6 0 1.358092 -0.628746 -0.369383 6 6 0 1.793842 -0.386648 -1.814901 7 1 0 2.783466 -0.817624 -2.009315 8 1 0 1.094674 -0.833392 -2.531489 9 1 0 1.852574 0.688495 -2.030013 10 1 0 1.289548 -1.716358 -0.201838 11 1 0 2.652222 0.955494 0.341474 12 1 0 3.219473 -0.641194 0.815967 13 1 0 1.631431 1.088532 2.443081 14 1 0 1.784673 -0.634081 2.737510 15 1 0 -0.681680 0.607002 2.028047 16 1 0 -0.335362 -1.110361 1.860699 17 6 0 -1.226168 -0.666948 -0.632176 18 1 0 -1.202776 -0.571321 -1.724062 19 1 0 -1.274621 -1.736984 -0.390633 20 1 0 -2.157732 -0.206040 -0.281985 21 1 0 0.017869 1.048044 -0.263334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542745 0.000000 3 C 2.468539 1.553462 0.000000 4 C 2.415911 2.475595 1.553860 0.000000 5 C 1.545551 2.414782 2.470303 1.543174 0.000000 6 C 2.597976 3.831403 3.845466 2.576270 1.529056 7 H 3.542325 4.580049 4.301952 2.842470 2.180996 8 H 2.897652 4.297152 4.630459 3.530744 2.187686 9 H 2.856837 4.117238 4.075567 2.845448 2.176540 10 H 2.148800 2.710024 2.852996 2.161188 1.102575 11 H 2.848806 3.103978 2.190486 1.098563 2.165619 12 H 3.380337 3.343275 2.222792 1.095898 2.206795 13 H 3.125441 2.204634 1.095411 2.197260 3.306616 14 H 3.311420 2.197555 1.095376 2.205940 3.136045 15 H 2.207206 1.095919 2.222700 3.348672 3.381628 16 H 2.164902 1.098629 2.190129 3.095716 2.841304 17 C 1.529016 2.576090 3.845884 3.832269 2.597869 18 H 2.187643 3.530467 4.630013 4.298008 2.897672 19 H 2.176512 2.845158 4.079683 4.117727 2.856540 20 H 2.180937 2.842671 4.300751 4.581063 3.542223 21 H 1.102607 2.160832 2.845919 2.711483 2.149201 6 7 8 9 10 6 C 0.000000 7 H 1.096765 0.000000 8 H 1.096318 1.767748 0.000000 9 H 1.098022 1.770701 1.772577 0.000000 10 H 2.150446 2.511272 2.498975 3.072872 0.000000 11 H 2.681066 2.947436 3.725585 2.516879 3.048092 12 H 3.003112 2.864165 3.969530 3.425797 2.432389 13 H 4.509206 4.978397 5.359873 4.496388 3.870386 14 H 4.559139 4.854237 5.317722 4.948039 3.171157 15 H 4.678012 5.507911 5.100934 4.785074 3.775728 16 H 4.308980 4.978935 4.627421 4.812545 2.694740 17 C 3.255437 4.242215 3.003565 3.642778 2.759580 18 H 3.003678 4.004019 2.449265 3.319022 3.136871 19 H 3.642446 4.464686 3.318629 4.283674 2.571192 20 H 4.242333 5.270023 4.003996 4.465238 3.764469 21 H 2.760395 3.765327 3.137488 2.572270 3.043496 11 12 13 14 15 11 H 0.000000 12 H 1.759639 0.000000 13 H 2.340185 2.856804 0.000000 14 H 3.003394 2.398130 1.754299 0.000000 15 H 3.752450 4.271548 2.398876 2.850705 0.000000 16 H 3.937189 3.734760 3.007087 2.343114 1.759907 17 C 4.315348 4.675629 4.550251 4.518963 2.999367 18 H 4.632345 5.100286 5.305932 5.369768 3.967153 19 H 4.817210 4.780535 4.945564 4.512311 3.419921 20 H 4.987337 5.505379 4.843517 4.984288 2.859374 21 H 2.704473 3.777390 3.151174 3.867325 2.436044 16 17 18 19 20 16 H 0.000000 17 C 2.684134 0.000000 18 H 3.727396 1.096315 0.000000 19 H 2.518603 1.098028 1.772559 0.000000 20 H 2.954645 1.096759 1.767755 1.770728 0.000000 21 H 3.048770 2.150552 2.499209 3.072965 2.511238 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 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 0.371604 0.698074 0.330742 2 6 0 -1.033698 1.238571 -0.005488 3 6 0 -1.974112 0.002131 0.003690 4 6 0 -1.036568 -1.237015 0.000431 5 6 0 0.370944 -0.698400 -0.331518 6 6 0 1.508298 -1.626292 0.096799 7 1 0 1.423470 -2.607866 -0.385080 8 1 0 2.490194 -1.215403 -0.165813 9 1 0 1.492326 -1.787798 1.182761 10 1 0 0.436364 -0.544291 -1.421308 11 1 0 -1.016111 -1.699045 0.996899 12 1 0 -1.361091 -2.015486 -0.699326 13 1 0 -2.623451 -0.001812 0.885885 14 1 0 -2.636974 0.008023 -0.868335 15 1 0 -1.355941 2.025059 0.686347 16 1 0 -1.011732 1.690167 -1.006769 17 6 0 1.511900 1.623492 -0.094952 18 1 0 2.492280 1.210689 0.170299 19 1 0 1.499059 1.784650 -1.181014 20 1 0 1.427812 2.605380 0.386406 21 1 0 0.433580 0.544359 1.420822 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0781853 2.7118995 1.5730496 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.6908360446 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.91D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417768/Gau-28564.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000170 -0.000008 0.001491 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.187619873 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0103 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 -0.000041624 -0.000064586 -0.000057431 2 6 0.000058654 0.000038088 0.000082010 3 6 -0.000057611 -0.000029007 -0.000054174 4 6 0.000053933 -0.000003257 0.000060370 5 6 -0.000024934 0.000052948 -0.000049007 6 6 -0.000005393 0.000020509 0.000005750 7 1 -0.000001190 0.000000286 0.000007521 8 1 -0.000005773 0.000000853 -0.000000714 9 1 -0.000000796 0.000000501 -0.000000093 10 1 0.000004987 0.000008574 -0.000004001 11 1 0.000001610 0.000009115 0.000016008 12 1 -0.000013652 -0.000028177 0.000020238 13 1 -0.000042491 0.000029386 -0.000012765 14 1 0.000029808 -0.000037782 -0.000020829 15 1 0.000030219 0.000041593 -0.000009993 16 1 0.000007930 -0.000003114 0.000016107 17 6 0.000003375 -0.000027402 -0.000003465 18 1 0.000002442 -0.000004896 -0.000005536 19 1 -0.000000168 0.000000968 -0.000001347 20 1 0.000003140 0.000000457 0.000002152 21 1 -0.000002465 -0.000005057 0.000009198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082010 RMS 0.000028827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084349 RMS 0.000016376 Search for a local minimum. Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= 2.26D-08 DEPred=-4.89D-07 R=-4.63D-02 Trust test=-4.63D-02 RLast= 1.30D-01 DXMaxT set to 4.90D-01 ITU= -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00332 0.00348 0.00553 0.01985 Eigenvalues --- 0.02113 0.03713 0.03813 0.03930 0.04093 Eigenvalues --- 0.04571 0.04922 0.05184 0.05399 0.05444 Eigenvalues --- 0.05486 0.05510 0.05512 0.05567 0.06063 Eigenvalues --- 0.06793 0.07166 0.07232 0.07443 0.09265 Eigenvalues --- 0.10443 0.12351 0.14415 0.15883 0.16000 Eigenvalues --- 0.16002 0.16011 0.16094 0.16498 0.18470 Eigenvalues --- 0.20361 0.24453 0.26868 0.27421 0.28598 Eigenvalues --- 0.28941 0.29230 0.30045 0.31761 0.31868 Eigenvalues --- 0.31899 0.31936 0.31970 0.31984 0.32029 Eigenvalues --- 0.32107 0.32161 0.32193 0.32204 0.32210 Eigenvalues --- 0.32561 0.33953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.56447032D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07220 -0.14647 0.36825 -0.75525 0.46127 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00639902 RMS(Int)= 0.00005054 Iteration 2 RMS(Cart)= 0.00003321 RMS(Int)= 0.00004327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91537 0.00005 0.00093 0.00006 0.00099 2.91635 R2 2.92067 -0.00001 0.00009 -0.00012 -0.00006 2.92061 R3 2.88942 0.00001 0.00007 0.00001 0.00008 2.88950 R4 2.08363 -0.00001 -0.00008 -0.00000 -0.00008 2.08354 R5 2.93562 -0.00008 0.00014 0.00006 0.00023 2.93584 R6 2.07099 0.00000 -0.00001 -0.00001 -0.00002 2.07096 R7 2.07611 0.00000 -0.00011 0.00000 -0.00011 2.07600 R8 2.93637 -0.00005 -0.00088 -0.00010 -0.00096 2.93541 R9 2.07003 0.00002 -0.00001 0.00003 0.00001 2.07004 R10 2.06996 0.00002 0.00009 0.00003 0.00011 2.07007 R11 2.91618 0.00005 -0.00031 0.00012 -0.00021 2.91597 R12 2.07598 0.00000 0.00006 0.00003 0.00009 2.07607 R13 2.07095 0.00001 0.00003 0.00000 0.00004 2.07098 R14 2.88950 -0.00001 0.00000 -0.00003 -0.00003 2.88947 R15 2.08356 -0.00001 0.00001 0.00001 0.00002 2.08358 R16 2.07258 -0.00000 -0.00002 0.00001 -0.00001 2.07257 R17 2.07174 0.00000 -0.00001 0.00003 0.00002 2.07176 R18 2.07496 -0.00000 0.00000 -0.00001 -0.00001 2.07495 R19 2.07174 0.00001 -0.00001 0.00004 0.00003 2.07176 R20 2.07497 -0.00000 0.00000 -0.00003 -0.00003 2.07495 R21 2.07257 -0.00000 -0.00002 0.00002 0.00000 2.07257 A1 1.79546 -0.00002 0.00147 -0.00003 0.00153 1.79699 A2 1.98954 0.00003 -0.00029 0.00007 -0.00027 1.98926 A3 1.89179 -0.00002 -0.00025 0.00002 -0.00023 1.89156 A4 2.01294 -0.00000 -0.00040 0.00004 -0.00039 2.01255 A5 1.87306 -0.00000 -0.00034 -0.00007 -0.00043 1.87264 A6 1.89410 0.00001 -0.00016 -0.00003 -0.00018 1.89393 A7 1.84554 0.00001 0.00099 0.00002 0.00122 1.84676 A8 1.96242 0.00000 -0.00116 -0.00015 -0.00138 1.96104 A9 1.90120 0.00000 0.00086 0.00009 0.00088 1.90209 A10 1.97085 -0.00001 -0.00072 0.00001 -0.00078 1.97007 A11 1.92267 -0.00002 0.00021 -0.00001 0.00015 1.92282 A12 1.86109 0.00001 -0.00011 0.00004 -0.00003 1.86106 A13 1.84362 0.00004 0.00042 -0.00003 0.00063 1.84425 A14 1.94601 -0.00003 0.00052 0.00004 0.00050 1.94651 A15 1.93623 -0.00000 -0.00063 0.00006 -0.00063 1.93559 A16 1.93530 -0.00001 0.00086 -0.00003 0.00077 1.93606 A17 1.94738 -0.00003 -0.00143 -0.00011 -0.00161 1.94576 A18 1.85713 0.00003 0.00022 0.00007 0.00032 1.85745 A19 1.84672 -0.00002 -0.00073 0.00001 -0.00054 1.84618 A20 1.92275 -0.00001 0.00011 -0.00004 0.00003 1.92278 A21 1.97050 0.00000 -0.00008 -0.00014 -0.00029 1.97021 A22 1.90173 0.00001 0.00003 0.00013 0.00010 1.90183 A23 1.96132 0.00001 0.00032 -0.00002 0.00024 1.96156 A24 1.86078 0.00001 0.00036 0.00007 0.00046 1.86125 A25 1.79628 0.00001 0.00016 0.00001 0.00024 1.79653 A26 2.01303 -0.00001 -0.00041 -0.00008 -0.00052 2.01251 A27 1.87257 -0.00001 0.00036 -0.00002 0.00034 1.87290 A28 1.98928 0.00001 0.00015 0.00002 0.00012 1.98940 A29 1.89180 -0.00001 -0.00033 0.00007 -0.00025 1.89154 A30 1.89395 0.00001 0.00008 0.00000 0.00010 1.89404 A31 1.94175 -0.00001 -0.00001 -0.00004 -0.00004 1.94170 A32 1.95159 -0.00000 -0.00004 0.00005 0.00001 1.95160 A33 1.93423 0.00000 0.00002 -0.00006 -0.00003 1.93419 A34 1.87492 0.00001 0.00001 0.00002 0.00004 1.87495 A35 1.87735 0.00000 0.00005 0.00002 0.00007 1.87741 A36 1.88080 0.00000 -0.00004 0.00001 -0.00003 1.88077 A37 1.95158 0.00000 -0.00007 0.00008 0.00000 1.95159 A38 1.93423 0.00000 0.00004 -0.00008 -0.00004 1.93419 A39 1.94172 -0.00001 0.00001 -0.00000 0.00001 1.94173 A40 1.88077 -0.00000 0.00002 -0.00000 0.00002 1.88079 A41 1.87494 0.00000 0.00000 0.00001 0.00001 1.87495 A42 1.87739 0.00000 0.00000 0.00000 0.00001 1.87740 D1 0.59450 -0.00003 -0.01046 0.00003 -0.01041 0.58409 D2 2.75268 -0.00003 -0.01139 -0.00004 -0.01140 2.74128 D3 -1.47153 -0.00001 -0.01168 -0.00002 -0.01170 -1.48323 D4 2.78664 -0.00002 -0.01007 0.00010 -0.00998 2.77666 D5 -1.33837 -0.00002 -0.01101 0.00003 -0.01096 -1.34933 D6 0.72061 -0.00000 -0.01130 0.00005 -0.01127 0.70934 D7 -1.38539 -0.00001 -0.01065 0.00011 -0.01055 -1.39594 D8 0.77279 -0.00001 -0.01158 0.00004 -0.01153 0.76126 D9 2.83177 0.00001 -0.01187 0.00006 -0.01184 2.81993 D10 -0.72459 0.00004 0.00362 -0.00000 0.00355 -0.72103 D11 -2.90180 0.00002 0.00356 0.00002 0.00354 -2.89826 D12 1.26914 0.00002 0.00346 0.00008 0.00351 1.27265 D13 -2.90147 0.00001 0.00313 -0.00009 0.00301 -2.89845 D14 1.20451 0.00000 0.00307 -0.00007 0.00300 1.20751 D15 -0.90774 0.00000 0.00297 -0.00001 0.00297 -0.90477 D16 1.26896 0.00001 0.00385 -0.00002 0.00381 1.27277 D17 -0.90825 -0.00000 0.00379 -0.00000 0.00380 -0.90445 D18 -3.02050 -0.00000 0.00369 0.00006 0.00376 -3.01674 D19 3.13077 0.00000 -0.00015 -0.00006 -0.00023 3.13054 D20 -1.05365 0.00000 -0.00014 -0.00006 -0.00023 -1.05388 D21 1.03428 0.00000 -0.00011 -0.00012 -0.00025 1.03403 D22 -1.08041 0.00000 0.00131 -0.00001 0.00132 -1.07910 D23 1.01836 0.00000 0.00131 -0.00002 0.00131 1.01967 D24 3.10628 0.00000 0.00134 -0.00007 0.00130 3.10758 D25 1.02090 0.00000 0.00048 -0.00010 0.00037 1.02127 D26 3.11967 0.00000 0.00048 -0.00011 0.00037 3.12004 D27 -1.07559 0.00000 0.00052 -0.00016 0.00035 -1.07524 D28 -0.23396 0.00001 0.01313 -0.00000 0.01312 -0.22084 D29 1.86976 0.00001 0.01474 -0.00003 0.01472 1.88449 D30 -2.34684 0.00002 0.01494 0.00012 0.01503 -2.33181 D31 -2.38682 0.00001 0.01434 0.00016 0.01448 -2.37234 D32 -0.28309 0.00001 0.01595 0.00013 0.01608 -0.26701 D33 1.78349 0.00002 0.01615 0.00028 0.01639 1.79988 D34 1.81772 0.00001 0.01481 0.00010 0.01493 1.83264 D35 -2.36174 0.00001 0.01642 0.00007 0.01653 -2.34521 D36 -0.29516 0.00002 0.01661 0.00022 0.01684 -0.27832 D37 -0.21814 0.00001 -0.01087 0.00001 -0.01085 -0.22899 D38 1.83486 0.00000 -0.01119 0.00015 -0.01102 1.82384 D39 -2.37023 0.00000 -0.01071 0.00012 -0.01060 -2.38083 D40 -2.32885 0.00002 -0.01225 -0.00000 -0.01227 -2.34112 D41 -0.27585 0.00002 -0.01257 0.00014 -0.01243 -0.28829 D42 1.80224 0.00002 -0.01209 0.00011 -0.01202 1.79022 D43 1.88748 0.00001 -0.01215 0.00000 -0.01213 1.87535 D44 -2.34271 0.00001 -0.01247 0.00014 -0.01230 -2.35500 D45 -0.26462 0.00001 -0.01199 0.00011 -0.01188 -0.27649 D46 0.58456 -0.00002 0.00458 0.00003 0.00464 0.58920 D47 2.77724 -0.00001 0.00427 -0.00005 0.00423 2.78147 D48 -1.39515 -0.00001 0.00423 0.00001 0.00424 -1.39090 D49 -1.48246 0.00000 0.00483 -0.00000 0.00484 -1.47763 D50 0.71021 0.00000 0.00453 -0.00008 0.00443 0.71464 D51 2.82101 0.00001 0.00449 -0.00002 0.00444 2.82545 D52 2.74244 -0.00002 0.00417 -0.00015 0.00405 2.74650 D53 -1.34806 -0.00002 0.00386 -0.00023 0.00365 -1.34442 D54 0.76273 -0.00001 0.00382 -0.00017 0.00366 0.76639 D55 3.10665 0.00001 0.00059 0.00012 0.00072 3.10737 D56 -1.08005 0.00001 0.00057 0.00016 0.00075 -1.07931 D57 1.01876 0.00001 0.00052 0.00016 0.00069 1.01945 D58 1.03367 -0.00001 0.00057 0.00015 0.00071 1.03437 D59 3.13015 -0.00001 0.00055 0.00019 0.00073 3.13088 D60 -1.05422 -0.00001 0.00050 0.00019 0.00067 -1.05355 D61 -1.07593 0.00000 0.00084 0.00005 0.00088 -1.07505 D62 1.02056 0.00000 0.00082 0.00009 0.00091 1.02146 D63 3.11937 0.00000 0.00076 0.00009 0.00085 3.12022 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.028809 0.001800 NO RMS Displacement 0.006398 0.001200 NO Predicted change in Energy=-6.749943D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006519 -0.016849 0.020158 2 6 0 0.003176 -0.103068 1.560984 3 6 0 1.483527 0.098759 1.986944 4 6 0 2.316887 -0.031675 0.682565 5 6 0 1.358564 -0.627697 -0.369775 6 6 0 1.794237 -0.385190 -1.815233 7 1 0 2.783972 -0.815870 -2.009692 8 1 0 1.095173 -0.831960 -2.531922 9 1 0 1.852634 0.690014 -2.030101 10 1 0 1.291170 -1.715367 -0.202083 11 1 0 2.647494 0.959662 0.343605 12 1 0 3.221436 -0.636408 0.813421 13 1 0 1.637637 1.077810 2.453471 14 1 0 1.781773 -0.648816 2.730020 15 1 0 -0.675871 0.622247 2.023397 16 1 0 -0.346119 -1.099174 1.865335 17 6 0 -1.225448 -0.671122 -0.631114 18 1 0 -1.201992 -0.579800 -1.723383 19 1 0 -1.272503 -1.740235 -0.385312 20 1 0 -2.157679 -0.210064 -0.282904 21 1 0 0.015940 1.046984 -0.268634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543266 0.000000 3 C 2.470192 1.553582 0.000000 4 C 2.416034 2.475879 1.553353 0.000000 5 C 1.545521 2.416639 2.469307 1.543064 0.000000 6 C 2.597510 3.832275 3.845425 2.576263 1.529042 7 H 3.541972 4.581554 4.301256 2.842777 2.180946 8 H 2.896765 4.298328 4.630033 3.530718 2.187688 9 H 2.856513 4.116474 4.077066 2.845158 2.176499 10 H 2.149035 2.714193 2.849543 2.160907 1.102583 11 H 2.846397 3.099004 2.190100 1.098610 2.165631 12 H 3.381244 3.346714 2.222150 1.095917 2.206879 13 H 3.134093 2.205101 1.095417 2.197372 3.310189 14 H 3.307676 2.197247 1.095436 2.204378 3.128623 15 H 2.206681 1.095907 2.222244 3.343957 3.380615 16 H 2.165972 1.098573 2.190305 3.103240 2.850254 17 C 1.529058 2.576334 3.845191 3.831812 2.597557 18 H 2.187694 3.530831 4.630225 4.297853 2.896722 19 H 2.176507 2.845301 4.074948 4.116219 2.856658 20 H 2.180979 2.842652 4.301856 4.581016 3.542024 21 H 1.102563 2.161084 2.853169 2.713419 2.148820 6 7 8 9 10 6 C 0.000000 7 H 1.096757 0.000000 8 H 1.096329 1.767774 0.000000 9 H 1.098017 1.770733 1.772562 0.000000 10 H 2.150511 2.510976 2.499394 3.072905 0.000000 11 H 2.682770 2.951126 3.726696 2.517735 3.048470 12 H 3.001637 2.862437 3.968697 3.423248 2.433377 13 H 4.515165 4.981960 5.366156 4.505443 3.869605 14 H 4.552909 4.847389 5.309708 4.945325 3.158394 15 H 4.674552 5.504953 5.099240 4.777947 3.779742 16 H 4.317114 4.989345 4.635148 4.817689 2.708252 17 C 3.256131 4.242273 3.004034 3.644783 2.758239 18 H 3.003947 4.003201 2.448324 3.322235 3.133644 19 H 3.644957 4.466324 3.322467 4.286947 2.570333 20 H 4.242210 5.269603 4.003234 4.466033 3.763912 21 H 2.757795 3.763444 3.133313 2.569755 3.043226 11 12 13 14 15 11 H 0.000000 12 H 1.759993 0.000000 13 H 2.342072 2.852494 0.000000 14 H 3.005271 2.397110 1.754563 0.000000 15 H 3.739025 4.270510 2.396836 2.855684 0.000000 16 H 3.939059 3.748082 3.003407 2.340604 1.759832 17 C 4.313840 4.675752 4.557487 4.510111 3.003543 18 H 4.632594 5.099538 5.315757 5.361009 3.969897 19 H 4.815302 4.780259 4.946613 4.497232 3.426247 20 H 4.985024 5.506231 4.852916 4.978906 2.864878 21 H 2.703246 3.778870 3.168707 3.871154 2.431545 16 17 18 19 20 16 H 0.000000 17 C 2.681176 0.000000 18 H 3.725743 1.096330 0.000000 19 H 2.516855 1.098014 1.772573 0.000000 20 H 2.947406 1.096759 1.767773 1.770720 0.000000 21 H 3.048098 2.150424 2.499216 3.072830 2.510974 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 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 0.371663 0.698333 0.331275 2 6 0 -1.036163 1.237515 0.001152 3 6 0 -1.973880 -0.001150 -0.001892 4 6 0 -1.034626 -1.238363 0.001456 5 6 0 0.372057 -0.698150 -0.330896 6 6 0 1.510747 -1.624355 0.097473 7 1 0 1.427493 -2.605948 -0.384626 8 1 0 2.492075 -1.211894 -0.164842 9 1 0 1.494795 -1.786041 1.183403 10 1 0 0.436828 -0.544405 -1.420784 11 1 0 -1.014637 -1.696026 0.999999 12 1 0 -1.357028 -2.020086 -0.695681 13 1 0 -2.633366 -0.008181 0.872733 14 1 0 -2.626385 0.004819 -0.881768 15 1 0 -1.359769 2.015116 0.702315 16 1 0 -1.016973 1.700526 -0.994898 17 6 0 1.508785 1.625878 -0.098414 18 1 0 2.490901 1.214440 0.162557 19 1 0 1.491230 1.787743 -1.184290 20 1 0 1.425099 2.607304 0.383957 21 1 0 0.438242 0.544384 1.421005 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0773095 2.7119318 1.5729446 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.6760957108 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.92D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417768/Gau-28564.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000145 0.000005 -0.000783 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.187620498 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0103 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 0.000017720 0.000014223 0.000005350 2 6 -0.000025901 -0.000013660 -0.000012787 3 6 0.000018019 0.000007978 0.000014759 4 6 -0.000006473 0.000002240 -0.000019381 5 6 -0.000001514 -0.000009647 0.000012779 6 6 0.000004832 -0.000004982 -0.000003496 7 1 0.000000731 0.000002482 -0.000003138 8 1 0.000000809 0.000001261 0.000001658 9 1 -0.000001219 0.000002610 0.000001025 10 1 0.000006825 -0.000002290 0.000002545 11 1 -0.000001949 -0.000005298 -0.000007549 12 1 0.000005230 0.000009371 -0.000006922 13 1 0.000008722 -0.000009049 0.000004105 14 1 -0.000009721 0.000011826 0.000005306 15 1 -0.000009091 -0.000012051 0.000002004 16 1 -0.000000691 -0.000000196 -0.000006595 17 6 -0.000003684 0.000005412 0.000002464 18 1 0.000000103 0.000000294 0.000002472 19 1 0.000001405 -0.000003350 0.000000964 20 1 -0.000000730 -0.000002152 0.000000552 21 1 -0.000003423 0.000004979 0.000003885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025901 RMS 0.000008062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026446 RMS 0.000005098 Search for a local minimum. Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -6.26D-07 DEPred=-6.75D-07 R= 9.27D-01 Trust test= 9.27D-01 RLast= 6.91D-02 DXMaxT set to 4.90D-01 ITU= 0 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00330 0.00339 0.00449 0.01904 Eigenvalues --- 0.01991 0.03713 0.03818 0.03942 0.04097 Eigenvalues --- 0.04589 0.04923 0.05180 0.05398 0.05443 Eigenvalues --- 0.05492 0.05493 0.05515 0.05564 0.06071 Eigenvalues --- 0.06681 0.07167 0.07238 0.07332 0.09267 Eigenvalues --- 0.10308 0.12343 0.14517 0.15917 0.15982 Eigenvalues --- 0.16002 0.16007 0.16062 0.16475 0.18471 Eigenvalues --- 0.20340 0.24891 0.26557 0.27092 0.28591 Eigenvalues --- 0.28951 0.29228 0.30046 0.31766 0.31873 Eigenvalues --- 0.31902 0.31936 0.31964 0.31984 0.32060 Eigenvalues --- 0.32100 0.32161 0.32195 0.32204 0.32210 Eigenvalues --- 0.32561 0.33553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.41501494D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.90347 0.20400 -0.11995 0.04544 -0.03296 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00181506 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91635 -0.00001 -0.00024 -0.00001 -0.00025 2.91610 R2 2.92061 0.00001 -0.00001 0.00002 0.00001 2.92062 R3 2.88950 -0.00000 -0.00002 -0.00000 -0.00002 2.88948 R4 2.08354 0.00000 0.00002 0.00001 0.00003 2.08357 R5 2.93584 0.00003 -0.00012 0.00002 -0.00009 2.93575 R6 2.07096 -0.00000 0.00001 -0.00000 0.00001 2.07097 R7 2.07600 -0.00000 0.00003 0.00000 0.00003 2.07603 R8 2.93541 0.00002 0.00027 0.00002 0.00029 2.93570 R9 2.07004 -0.00001 -0.00000 -0.00000 -0.00000 2.07004 R10 2.07007 -0.00001 -0.00003 -0.00001 -0.00003 2.07004 R11 2.91597 -0.00001 0.00010 -0.00001 0.00009 2.91605 R12 2.07607 -0.00000 -0.00003 -0.00000 -0.00004 2.07604 R13 2.07098 -0.00000 -0.00001 0.00000 -0.00001 2.07097 R14 2.88947 0.00000 0.00001 -0.00001 0.00001 2.88948 R15 2.08358 0.00000 -0.00001 0.00000 -0.00001 2.08357 R16 2.07257 0.00000 0.00000 0.00000 0.00000 2.07257 R17 2.07176 -0.00000 -0.00001 0.00000 -0.00001 2.07176 R18 2.07495 0.00000 0.00000 -0.00000 0.00000 2.07495 R19 2.07176 -0.00000 -0.00001 0.00000 -0.00001 2.07176 R20 2.07495 0.00000 0.00001 0.00000 0.00001 2.07495 R21 2.07257 0.00000 -0.00001 0.00000 -0.00000 2.07257 A1 1.79699 0.00001 -0.00037 -0.00001 -0.00038 1.79661 A2 1.98926 -0.00001 0.00007 -0.00002 0.00006 1.98932 A3 1.89156 0.00000 0.00003 -0.00003 -0.00000 1.89156 A4 2.01255 0.00000 0.00008 0.00001 0.00009 2.01264 A5 1.87264 0.00000 0.00012 0.00004 0.00016 1.87280 A6 1.89393 -0.00000 0.00006 -0.00000 0.00006 1.89399 A7 1.84676 -0.00001 -0.00033 -0.00001 -0.00034 1.84642 A8 1.96104 -0.00000 0.00036 -0.00002 0.00034 1.96138 A9 1.90209 0.00000 -0.00022 -0.00000 -0.00023 1.90186 A10 1.97007 0.00000 0.00019 -0.00000 0.00019 1.97025 A11 1.92282 0.00001 -0.00004 0.00002 -0.00002 1.92280 A12 1.86106 -0.00000 0.00003 0.00001 0.00004 1.86110 A13 1.84425 -0.00001 -0.00012 0.00001 -0.00011 1.84414 A14 1.94651 0.00001 -0.00021 0.00000 -0.00021 1.94630 A15 1.93559 -0.00000 0.00021 -0.00003 0.00018 1.93578 A16 1.93606 0.00000 -0.00023 0.00001 -0.00022 1.93584 A17 1.94576 0.00001 0.00043 0.00001 0.00044 1.94620 A18 1.85745 -0.00001 -0.00007 -0.00001 -0.00008 1.85738 A19 1.84618 0.00000 0.00018 -0.00002 0.00017 1.84635 A20 1.92278 0.00001 0.00000 0.00002 0.00002 1.92280 A21 1.97021 0.00000 0.00003 0.00003 0.00006 1.97027 A22 1.90183 -0.00000 0.00003 -0.00004 -0.00001 1.90182 A23 1.96156 -0.00000 -0.00012 0.00001 -0.00011 1.96145 A24 1.86125 -0.00000 -0.00011 -0.00001 -0.00012 1.86112 A25 1.79653 -0.00000 0.00001 0.00002 0.00003 1.79655 A26 2.01251 0.00000 0.00013 -0.00000 0.00013 2.01264 A27 1.87290 0.00000 -0.00011 0.00004 -0.00007 1.87284 A28 1.98940 -0.00000 -0.00005 -0.00001 -0.00006 1.98934 A29 1.89154 0.00000 0.00004 -0.00003 0.00001 1.89155 A30 1.89404 -0.00000 -0.00002 -0.00002 -0.00004 1.89401 A31 1.94170 0.00000 0.00001 0.00001 0.00001 1.94172 A32 1.95160 -0.00000 -0.00000 -0.00001 -0.00001 1.95159 A33 1.93419 -0.00000 0.00000 -0.00000 -0.00000 1.93419 A34 1.87495 -0.00000 -0.00001 0.00000 -0.00000 1.87495 A35 1.87741 -0.00000 -0.00001 0.00000 -0.00001 1.87740 A36 1.88077 0.00000 0.00001 -0.00000 0.00001 1.88079 A37 1.95159 -0.00000 -0.00002 0.00001 -0.00001 1.95158 A38 1.93419 -0.00000 0.00001 -0.00000 0.00001 1.93419 A39 1.94173 0.00000 0.00000 -0.00001 -0.00001 1.94172 A40 1.88079 0.00000 0.00000 -0.00000 -0.00000 1.88079 A41 1.87495 0.00000 0.00000 0.00000 0.00000 1.87495 A42 1.87740 0.00000 0.00001 -0.00000 0.00001 1.87740 D1 0.58409 0.00001 0.00284 0.00001 0.00285 0.58694 D2 2.74128 0.00001 0.00306 -0.00001 0.00306 2.74434 D3 -1.48323 0.00000 0.00318 -0.00001 0.00317 -1.48006 D4 2.77666 0.00001 0.00271 0.00001 0.00272 2.77938 D5 -1.34933 0.00001 0.00294 -0.00001 0.00293 -1.34640 D6 0.70934 0.00000 0.00305 -0.00000 0.00305 0.71238 D7 -1.39594 0.00000 0.00286 -0.00002 0.00284 -1.39310 D8 0.76126 0.00000 0.00309 -0.00004 0.00305 0.76430 D9 2.81993 -0.00000 0.00320 -0.00004 0.00316 2.82309 D10 -0.72103 -0.00001 -0.00075 -0.00001 -0.00076 -0.72180 D11 -2.89826 -0.00001 -0.00077 -0.00001 -0.00078 -2.89904 D12 1.27265 -0.00001 -0.00075 -0.00002 -0.00077 1.27188 D13 -2.89845 -0.00000 -0.00062 0.00001 -0.00061 -2.89907 D14 1.20751 0.00000 -0.00064 0.00001 -0.00063 1.20688 D15 -0.90477 0.00000 -0.00062 -0.00000 -0.00062 -0.90539 D16 1.27277 -0.00000 -0.00084 -0.00003 -0.00087 1.27190 D17 -0.90445 -0.00000 -0.00086 -0.00003 -0.00089 -0.90534 D18 -3.01674 -0.00000 -0.00084 -0.00004 -0.00087 -3.01761 D19 3.13054 -0.00000 0.00013 -0.00001 0.00012 3.13066 D20 -1.05388 -0.00000 0.00012 -0.00001 0.00011 -1.05376 D21 1.03403 -0.00000 0.00014 -0.00002 0.00012 1.03415 D22 -1.07910 -0.00000 -0.00026 -0.00002 -0.00028 -1.07938 D23 1.01967 -0.00000 -0.00026 -0.00002 -0.00028 1.01939 D24 3.10758 -0.00000 -0.00025 -0.00003 -0.00027 3.10730 D25 1.02127 0.00000 -0.00000 0.00004 0.00004 1.02131 D26 3.12004 0.00000 -0.00000 0.00004 0.00004 3.12007 D27 -1.07524 0.00000 0.00001 0.00003 0.00004 -1.07520 D28 -0.22084 -0.00000 -0.00378 -0.00003 -0.00381 -0.22465 D29 1.88449 -0.00000 -0.00426 -0.00000 -0.00426 1.88022 D30 -2.33181 -0.00001 -0.00434 -0.00003 -0.00437 -2.33618 D31 -2.37234 -0.00000 -0.00412 0.00001 -0.00411 -2.37645 D32 -0.26701 -0.00000 -0.00459 0.00003 -0.00457 -0.27158 D33 1.79988 -0.00001 -0.00468 0.00000 -0.00468 1.79521 D34 1.83264 -0.00000 -0.00425 -0.00002 -0.00428 1.82837 D35 -2.34521 -0.00000 -0.00473 -0.00000 -0.00473 -2.34995 D36 -0.27832 -0.00001 -0.00481 -0.00003 -0.00484 -0.28316 D37 -0.22899 -0.00000 0.00331 0.00002 0.00333 -0.22567 D38 1.82384 -0.00000 0.00344 -0.00002 0.00342 1.82726 D39 -2.38083 -0.00000 0.00332 0.00000 0.00332 -2.37751 D40 -2.34112 -0.00001 0.00377 0.00001 0.00377 -2.33735 D41 -0.28829 -0.00001 0.00390 -0.00004 0.00386 -0.28442 D42 1.79022 -0.00000 0.00378 -0.00001 0.00376 1.79399 D43 1.87535 -0.00000 0.00372 0.00000 0.00373 1.87907 D44 -2.35500 -0.00000 0.00386 -0.00004 0.00382 -2.35118 D45 -0.27649 -0.00000 0.00374 -0.00002 0.00372 -0.27277 D46 0.58920 0.00000 -0.00161 -0.00001 -0.00162 0.58757 D47 2.78147 0.00000 -0.00147 -0.00001 -0.00148 2.77998 D48 -1.39090 0.00000 -0.00151 -0.00006 -0.00156 -1.39247 D49 -1.47763 -0.00000 -0.00173 -0.00001 -0.00174 -1.47936 D50 0.71464 -0.00000 -0.00159 -0.00001 -0.00159 0.71305 D51 2.82545 -0.00001 -0.00162 -0.00005 -0.00168 2.82378 D52 2.74650 0.00001 -0.00153 0.00002 -0.00151 2.74499 D53 -1.34442 0.00001 -0.00139 0.00002 -0.00137 -1.34579 D54 0.76639 0.00000 -0.00143 -0.00003 -0.00145 0.76494 D55 3.10737 -0.00000 -0.00009 -0.00000 -0.00009 3.10728 D56 -1.07931 -0.00000 -0.00009 -0.00000 -0.00009 -1.07940 D57 1.01945 -0.00000 -0.00008 -0.00001 -0.00009 1.01937 D58 1.03437 0.00000 -0.00016 -0.00002 -0.00018 1.03420 D59 3.13088 0.00000 -0.00016 -0.00001 -0.00018 3.13070 D60 -1.05355 -0.00000 -0.00015 -0.00002 -0.00017 -1.05372 D61 -1.07505 0.00000 -0.00016 0.00003 -0.00012 -1.07517 D62 1.02146 0.00000 -0.00016 0.00004 -0.00012 1.02134 D63 3.12022 0.00000 -0.00015 0.00003 -0.00012 3.12011 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008220 0.001800 NO RMS Displacement 0.001815 0.001200 NO Predicted change in Energy=-7.053310D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006491 -0.016899 0.020499 2 6 0 0.003403 -0.104735 1.561099 3 6 0 1.483345 0.100296 1.986767 4 6 0 2.317050 -0.032398 0.682656 5 6 0 1.358417 -0.627974 -0.369721 6 6 0 1.794137 -0.385374 -1.815153 7 1 0 2.783801 -0.816197 -2.009673 8 1 0 1.094994 -0.831949 -2.531883 9 1 0 1.852722 0.689846 -2.029894 10 1 0 1.290727 -1.715654 -0.202232 11 1 0 2.649240 0.958157 0.343022 12 1 0 3.220725 -0.638266 0.814268 13 1 0 1.635861 1.081009 2.450317 14 1 0 1.782532 -0.644466 2.732259 15 1 0 -0.677478 0.618159 2.024614 16 1 0 -0.343179 -1.102204 1.864137 17 6 0 -1.225659 -0.670123 -0.631358 18 1 0 -1.202218 -0.577728 -1.723533 19 1 0 -1.273062 -1.739468 -0.386614 20 1 0 -2.157718 -0.209092 -0.282650 21 1 0 0.016341 1.047243 -0.267181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543134 0.000000 3 C 2.469728 1.553532 0.000000 4 C 2.416100 2.475856 1.553505 0.000000 5 C 1.545528 2.416176 2.469619 1.543109 0.000000 6 C 2.597624 3.832045 3.845395 2.576253 1.529045 7 H 3.542062 4.581179 4.301473 2.842679 2.180960 8 H 2.896934 4.298013 4.630128 3.530716 2.187679 9 H 2.856620 4.116622 4.076466 2.845200 2.176502 10 H 2.148989 2.713227 2.850700 2.160952 1.102580 11 H 2.847396 3.100630 2.190236 1.098590 2.165650 12 H 3.380989 3.345680 2.222321 1.095912 2.206836 13 H 3.131572 2.204908 1.095417 2.197344 3.309111 14 H 3.308790 2.197322 1.095418 2.204815 3.130883 15 H 2.206808 1.095911 2.222334 3.345336 3.380910 16 H 2.165698 1.098588 2.190259 3.101161 2.847884 17 C 1.529048 2.576262 3.845365 3.831986 2.597629 18 H 2.187678 3.530729 4.630150 4.297950 2.896926 19 H 2.176507 2.845223 4.076204 4.116591 2.856638 20 H 2.180966 2.842665 4.301548 4.581112 3.542068 21 H 1.102578 2.160979 2.851156 2.713131 2.148961 6 7 8 9 10 6 C 0.000000 7 H 1.096759 0.000000 8 H 1.096326 1.767772 0.000000 9 H 1.098018 1.770729 1.772569 0.000000 10 H 2.150484 2.511002 2.499304 3.072884 0.000000 11 H 2.682163 2.949849 3.726290 2.517373 3.048298 12 H 3.002159 2.863076 3.969001 3.424116 2.432884 13 H 4.513266 4.980830 5.364164 4.502481 3.869942 14 H 4.554802 4.849530 5.312160 4.946051 3.162365 15 H 4.675443 5.505751 5.099621 4.779759 3.778803 16 H 4.314990 4.986602 4.633181 4.816316 2.704782 17 C 3.256013 4.242270 3.003933 3.644427 2.758530 18 H 3.003920 4.003384 2.448518 3.321635 3.134327 19 H 3.644448 4.465969 3.321665 4.286311 2.570521 20 H 4.242263 5.269705 4.003390 4.465936 3.764036 21 H 2.758472 3.763976 3.134283 2.570445 3.043333 11 12 13 14 15 11 H 0.000000 12 H 1.759896 0.000000 13 H 2.341521 2.853832 0.000000 14 H 3.004669 2.397317 1.754499 0.000000 15 H 3.743047 4.270775 2.397288 2.854230 0.000000 16 H 3.938711 3.744178 3.004434 2.341325 1.759874 17 C 4.314575 4.675594 4.555380 4.512626 3.002393 18 H 4.632852 5.099658 5.312920 5.363512 3.969144 19 H 4.816015 4.780050 4.946220 4.501449 3.424492 20 H 4.986059 5.505912 4.850228 4.980441 2.863377 21 H 2.704153 3.778696 3.163666 3.870135 2.432658 16 17 18 19 20 16 H 0.000000 17 C 2.681970 0.000000 18 H 3.726177 1.096326 0.000000 19 H 2.517273 1.098019 1.772572 0.000000 20 H 2.949389 1.096759 1.767772 1.770727 0.000000 21 H 3.048260 2.150473 2.499275 3.072878 2.511005 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 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 0.371710 0.698255 0.331115 2 6 0 -1.035432 1.237872 -0.000590 3 6 0 -1.973924 -0.000148 -0.000236 4 6 0 -1.035233 -1.237983 0.000916 5 6 0 0.371764 -0.698230 -0.331067 6 6 0 1.509957 -1.624985 0.097445 7 1 0 1.426312 -2.606539 -0.384670 8 1 0 2.491507 -1.212979 -0.164740 9 1 0 1.493778 -1.786679 1.183373 10 1 0 0.436863 -0.544429 -1.420925 11 1 0 -1.015219 -1.697245 0.998703 12 1 0 -1.358233 -2.018505 -0.697282 13 1 0 -2.630392 -0.006375 0.876661 14 1 0 -2.629511 0.005944 -0.877794 15 1 0 -1.358581 2.017879 0.698111 16 1 0 -1.015526 1.697804 -0.998067 17 6 0 1.509703 1.625183 -0.097564 18 1 0 2.491352 1.213308 0.164459 19 1 0 1.493328 1.786897 -1.183485 20 1 0 1.426001 2.606717 0.384582 21 1 0 0.437041 0.544426 1.420953 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0774423 2.7119528 1.5729597 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.6787345918 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.91D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417768/Gau-28564.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 -0.000002 0.000240 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=40912049. 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. SCF Done: E(RB3LYP) = -275.187620584 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0103 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 0.000001836 -0.000001726 -0.000001298 2 6 -0.000001046 -0.000002439 0.000000869 3 6 0.000001967 0.000000698 0.000000284 4 6 -0.000001433 0.000002000 0.000001240 5 6 -0.000001369 0.000000679 -0.000000004 6 6 -0.000000198 0.000001318 -0.000000974 7 1 0.000000115 0.000002187 -0.000000608 8 1 -0.000000137 0.000001063 -0.000000531 9 1 -0.000001007 0.000001637 -0.000000174 10 1 -0.000000397 0.000000576 -0.000000738 11 1 -0.000000498 0.000002071 0.000000912 12 1 -0.000000076 0.000001586 -0.000000450 13 1 -0.000000970 0.000000163 0.000000231 14 1 0.000000851 -0.000000149 0.000000098 15 1 -0.000000205 -0.000001408 0.000000690 16 1 0.000001797 -0.000001152 0.000000179 17 6 0.000000336 -0.000001263 -0.000000167 18 1 -0.000000375 -0.000001305 -0.000000069 19 1 0.000001092 -0.000001497 -0.000000176 20 1 -0.000000081 -0.000001924 0.000000654 21 1 -0.000000200 -0.000001116 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002439 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003091 RMS 0.000000523 Search for a local minimum. Step number 13 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -8.60D-08 DEPred=-7.05D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 2.01D-02 DXMaxT set to 4.90D-01 ITU= 0 0 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00307 0.00338 0.00451 0.01850 Eigenvalues --- 0.01991 0.03715 0.03863 0.03949 0.04075 Eigenvalues --- 0.04599 0.04917 0.05166 0.05393 0.05439 Eigenvalues --- 0.05475 0.05492 0.05514 0.05554 0.06073 Eigenvalues --- 0.06645 0.07141 0.07247 0.07329 0.09270 Eigenvalues --- 0.10275 0.12340 0.14443 0.15903 0.15972 Eigenvalues --- 0.16001 0.16013 0.16066 0.16465 0.18483 Eigenvalues --- 0.20396 0.24703 0.26594 0.27097 0.28637 Eigenvalues --- 0.28949 0.29227 0.30009 0.31769 0.31864 Eigenvalues --- 0.31902 0.31937 0.31965 0.31986 0.32091 Eigenvalues --- 0.32111 0.32161 0.32204 0.32208 0.32210 Eigenvalues --- 0.32556 0.33285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.56204869D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53467 -0.43357 -0.10110 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033632 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91610 0.00000 -0.00003 0.00001 -0.00002 2.91608 R2 2.92062 -0.00000 0.00000 -0.00002 -0.00002 2.92060 R3 2.88948 0.00000 -0.00000 0.00000 0.00000 2.88948 R4 2.08357 -0.00000 0.00001 -0.00001 0.00000 2.08357 R5 2.93575 0.00000 -0.00003 -0.00001 -0.00004 2.93571 R6 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 R7 2.07603 -0.00000 0.00000 -0.00000 0.00000 2.07603 R8 2.93570 -0.00000 0.00006 -0.00002 0.00004 2.93574 R9 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R10 2.07004 0.00000 -0.00001 0.00001 -0.00000 2.07004 R11 2.91605 0.00000 0.00002 0.00002 0.00004 2.91610 R12 2.07604 0.00000 -0.00001 0.00001 -0.00000 2.07603 R13 2.07097 -0.00000 -0.00000 -0.00000 -0.00000 2.07097 R14 2.88948 0.00000 0.00000 0.00001 0.00001 2.88949 R15 2.08357 -0.00000 -0.00000 -0.00000 -0.00000 2.08357 R16 2.07257 0.00000 0.00000 -0.00000 0.00000 2.07257 R17 2.07176 0.00000 -0.00000 0.00000 0.00000 2.07176 R18 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R19 2.07176 0.00000 -0.00000 0.00000 0.00000 2.07176 R20 2.07495 0.00000 0.00000 -0.00000 -0.00000 2.07495 R21 2.07257 0.00000 -0.00000 0.00000 -0.00000 2.07257 A1 1.79661 0.00000 -0.00005 -0.00000 -0.00005 1.79656 A2 1.98932 0.00000 0.00000 0.00001 0.00002 1.98934 A3 1.89156 0.00000 -0.00002 0.00003 0.00001 1.89156 A4 2.01264 -0.00000 0.00001 -0.00001 0.00000 2.01264 A5 1.87280 -0.00000 0.00004 -0.00003 0.00001 1.87281 A6 1.89399 0.00000 0.00002 -0.00000 0.00001 1.89400 A7 1.84642 0.00000 -0.00006 0.00001 -0.00005 1.84637 A8 1.96138 0.00000 0.00004 0.00000 0.00005 1.96142 A9 1.90186 0.00000 -0.00003 0.00001 -0.00002 1.90184 A10 1.97025 -0.00000 0.00002 -0.00001 0.00001 1.97026 A11 1.92280 -0.00000 0.00001 -0.00002 -0.00001 1.92280 A12 1.86110 0.00000 0.00002 -0.00000 0.00002 1.86112 A13 1.84414 -0.00000 0.00000 -0.00001 -0.00001 1.84413 A14 1.94630 0.00000 -0.00006 0.00000 -0.00006 1.94624 A15 1.93578 0.00000 0.00003 0.00001 0.00005 1.93582 A16 1.93584 0.00000 -0.00004 -0.00000 -0.00004 1.93580 A17 1.94620 0.00000 0.00007 -0.00001 0.00007 1.94627 A18 1.85738 -0.00000 -0.00001 0.00001 0.00000 1.85738 A19 1.84635 0.00000 0.00003 0.00002 0.00005 1.84640 A20 1.92280 -0.00000 0.00002 -0.00002 -0.00001 1.92279 A21 1.97027 -0.00000 0.00000 -0.00002 -0.00001 1.97025 A22 1.90182 0.00000 0.00001 0.00003 0.00004 1.90186 A23 1.96145 -0.00000 -0.00004 -0.00001 -0.00005 1.96140 A24 1.86112 0.00000 -0.00002 0.00000 -0.00001 1.86111 A25 1.79655 -0.00000 0.00004 -0.00001 0.00003 1.79658 A26 2.01264 -0.00000 0.00002 -0.00001 0.00001 2.01265 A27 1.87284 -0.00000 -0.00000 -0.00004 -0.00004 1.87280 A28 1.98934 0.00000 -0.00002 0.00001 -0.00001 1.98933 A29 1.89155 0.00000 -0.00002 0.00004 0.00002 1.89157 A30 1.89401 -0.00000 -0.00001 0.00000 -0.00001 1.89400 A31 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94171 A32 1.95159 0.00000 -0.00001 0.00001 0.00000 1.95159 A33 1.93419 0.00000 -0.00000 0.00001 0.00000 1.93419 A34 1.87495 -0.00000 0.00000 -0.00000 -0.00000 1.87495 A35 1.87740 -0.00000 0.00000 -0.00000 -0.00000 1.87740 A36 1.88079 -0.00000 0.00000 -0.00000 0.00000 1.88079 A37 1.95158 0.00000 -0.00000 0.00001 0.00001 1.95159 A38 1.93419 -0.00000 -0.00000 -0.00000 -0.00000 1.93419 A39 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94171 A40 1.88079 -0.00000 0.00000 -0.00000 -0.00000 1.88079 A41 1.87495 -0.00000 0.00000 -0.00000 0.00000 1.87495 A42 1.87740 0.00000 0.00000 -0.00000 0.00000 1.87740 D1 0.58694 0.00000 0.00047 -0.00001 0.00046 0.58740 D2 2.74434 -0.00000 0.00048 -0.00001 0.00047 2.74481 D3 -1.48006 0.00000 0.00051 -0.00000 0.00051 -1.47956 D4 2.77938 0.00000 0.00045 -0.00001 0.00044 2.77982 D5 -1.34640 -0.00000 0.00046 -0.00001 0.00045 -1.34595 D6 0.71238 0.00000 0.00049 -0.00000 0.00049 0.71287 D7 -1.39310 0.00000 0.00045 0.00002 0.00047 -1.39263 D8 0.76430 0.00000 0.00046 0.00001 0.00048 0.76478 D9 2.82309 0.00000 0.00049 0.00002 0.00052 2.82360 D10 -0.72180 0.00000 -0.00005 0.00002 -0.00003 -0.72183 D11 -2.89904 -0.00000 -0.00006 0.00001 -0.00005 -2.89909 D12 1.27188 0.00000 -0.00006 0.00004 -0.00001 1.27186 D13 -2.89907 0.00000 -0.00002 0.00001 -0.00002 -2.89908 D14 1.20688 -0.00000 -0.00003 0.00000 -0.00003 1.20684 D15 -0.90539 0.00000 -0.00003 0.00003 -0.00000 -0.90539 D16 1.27190 0.00000 -0.00008 0.00004 -0.00004 1.27186 D17 -0.90534 -0.00000 -0.00009 0.00003 -0.00006 -0.90540 D18 -3.01761 0.00000 -0.00009 0.00006 -0.00003 -3.01764 D19 3.13066 -0.00000 0.00004 0.00001 0.00005 3.13071 D20 -1.05376 0.00000 0.00004 0.00001 0.00005 -1.05371 D21 1.03415 -0.00000 0.00004 0.00001 0.00005 1.03420 D22 -1.07938 0.00000 -0.00002 0.00002 -0.00000 -1.07938 D23 1.01939 0.00000 -0.00002 0.00002 -0.00000 1.01939 D24 3.10730 0.00000 -0.00002 0.00001 -0.00000 3.10730 D25 1.02131 -0.00000 0.00006 -0.00003 0.00002 1.02133 D26 3.12007 -0.00000 0.00006 -0.00003 0.00002 3.12010 D27 -1.07520 -0.00000 0.00006 -0.00004 0.00002 -1.07518 D28 -0.22465 0.00000 -0.00071 0.00001 -0.00070 -0.22535 D29 1.88022 0.00000 -0.00079 -0.00000 -0.00079 1.87943 D30 -2.33618 0.00000 -0.00082 0.00002 -0.00080 -2.33698 D31 -2.37645 0.00000 -0.00073 0.00000 -0.00073 -2.37718 D32 -0.27158 -0.00000 -0.00082 -0.00001 -0.00082 -0.27240 D33 1.79521 0.00000 -0.00084 0.00001 -0.00083 1.79438 D34 1.82837 0.00000 -0.00078 0.00002 -0.00075 1.82761 D35 -2.34995 0.00000 -0.00086 0.00001 -0.00085 -2.35079 D36 -0.28316 0.00000 -0.00089 0.00003 -0.00085 -0.28402 D37 -0.22567 0.00000 0.00068 0.00000 0.00068 -0.22498 D38 1.82726 0.00000 0.00072 0.00003 0.00075 1.82801 D39 -2.37751 0.00000 0.00070 0.00001 0.00071 -2.37680 D40 -2.33735 0.00000 0.00078 0.00001 0.00079 -2.33656 D41 -0.28442 0.00000 0.00081 0.00004 0.00085 -0.28357 D42 1.79399 0.00000 0.00080 0.00002 0.00082 1.79481 D43 1.87907 -0.00000 0.00077 0.00001 0.00077 1.87984 D44 -2.35118 0.00000 0.00080 0.00004 0.00084 -2.35035 D45 -0.27277 -0.00000 0.00079 0.00002 0.00080 -0.27197 D46 0.58757 0.00000 -0.00040 -0.00000 -0.00040 0.58717 D47 2.77998 0.00000 -0.00036 -0.00001 -0.00038 2.77961 D48 -1.39247 0.00000 -0.00041 0.00003 -0.00038 -1.39285 D49 -1.47936 0.00000 -0.00044 0.00000 -0.00044 -1.47980 D50 0.71305 0.00000 -0.00040 -0.00001 -0.00041 0.71264 D51 2.82378 0.00000 -0.00045 0.00003 -0.00042 2.82336 D52 2.74499 0.00000 -0.00040 -0.00002 -0.00042 2.74457 D53 -1.34579 -0.00000 -0.00036 -0.00003 -0.00039 -1.34618 D54 0.76494 0.00000 -0.00041 0.00001 -0.00039 0.76455 D55 3.10728 0.00000 0.00002 0.00001 0.00003 3.10731 D56 -1.07940 0.00000 0.00003 0.00000 0.00003 -1.07937 D57 1.01937 0.00000 0.00002 0.00001 0.00003 1.01940 D58 1.03420 0.00000 -0.00002 0.00001 -0.00001 1.03418 D59 3.13070 0.00000 -0.00002 0.00001 -0.00001 3.13069 D60 -1.05372 0.00000 -0.00002 0.00001 -0.00001 -1.05373 D61 -1.07517 -0.00000 0.00002 -0.00005 -0.00002 -1.07519 D62 1.02134 -0.00000 0.00003 -0.00005 -0.00002 1.02132 D63 3.12011 -0.00000 0.00002 -0.00004 -0.00002 3.12009 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001589 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-4.243045D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5431 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5455 -DE/DX = 0.0 ! ! R3 R(1,17) 1.529 -DE/DX = 0.0 ! ! R4 R(1,21) 1.1026 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5535 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0959 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0986 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5535 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0954 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0954 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5431 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0986 -DE/DX = 0.0 ! ! R13 R(4,12) 1.0959 -DE/DX = 0.0 ! ! R14 R(5,6) 1.529 -DE/DX = 0.0 ! ! R15 R(5,10) 1.1026 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0968 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0963 -DE/DX = 0.0 ! ! R18 R(6,9) 1.098 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0963 -DE/DX = 0.0 ! ! R20 R(17,19) 1.098 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,5) 102.9383 -DE/DX = 0.0 ! ! A2 A(2,1,17) 113.9796 -DE/DX = 0.0 ! ! A3 A(2,1,21) 108.3783 -DE/DX = 0.0 ! ! A4 A(5,1,17) 115.3158 -DE/DX = 0.0 ! ! A5 A(5,1,21) 107.3036 -DE/DX = 0.0 ! ! A6 A(17,1,21) 108.5176 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.792 -DE/DX = 0.0 ! ! A8 A(1,2,15) 112.3786 -DE/DX = 0.0 ! ! A9 A(1,2,16) 108.9685 -DE/DX = 0.0 ! ! A10 A(3,2,15) 112.8872 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.1686 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.6331 -DE/DX = 0.0 ! ! A13 A(2,3,4) 105.6615 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.5149 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.9117 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.9155 -DE/DX = 0.0 ! ! A17 A(4,3,14) 111.5093 -DE/DX = 0.0 ! ! A18 A(13,3,14) 106.4199 -DE/DX = 0.0 ! ! A19 A(3,4,5) 105.7878 -DE/DX = 0.0 ! ! A20 A(3,4,11) 110.1685 -DE/DX = 0.0 ! ! A21 A(3,4,12) 112.888 -DE/DX = 0.0 ! ! A22 A(5,4,11) 108.9664 -DE/DX = 0.0 ! ! A23 A(5,4,12) 112.3826 -DE/DX = 0.0 ! ! A24 A(11,4,12) 106.6346 -DE/DX = 0.0 ! ! A25 A(1,5,4) 102.9349 -DE/DX = 0.0 ! ! A26 A(1,5,6) 115.3156 -DE/DX = 0.0 ! ! A27 A(1,5,10) 107.3056 -DE/DX = 0.0 ! ! A28 A(4,5,6) 113.9805 -DE/DX = 0.0 ! ! A29 A(4,5,10) 108.3779 -DE/DX = 0.0 ! ! A30 A(6,5,10) 108.5185 -DE/DX = 0.0 ! ! A31 A(5,6,7) 111.2521 -DE/DX = 0.0 ! ! A32 A(5,6,8) 111.8176 -DE/DX = 0.0 ! ! A33 A(5,6,9) 110.8209 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.4268 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.5673 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.7611 -DE/DX = 0.0 ! ! A37 A(1,17,18) 111.8173 -DE/DX = 0.0 ! ! A38 A(1,17,19) 110.821 -DE/DX = 0.0 ! ! A39 A(1,17,20) 111.2524 -DE/DX = 0.0 ! ! A40 A(18,17,19) 107.7613 -DE/DX = 0.0 ! ! A41 A(18,17,20) 107.4267 -DE/DX = 0.0 ! ! A42 A(19,17,20) 107.5671 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 33.629 -DE/DX = 0.0 ! ! D2 D(5,1,2,15) 157.2391 -DE/DX = 0.0 ! ! D3 D(5,1,2,16) -84.8014 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 159.2469 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -77.143 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) 40.8165 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -79.8186 -DE/DX = 0.0 ! ! D8 D(21,1,2,15) 43.7914 -DE/DX = 0.0 ! ! D9 D(21,1,2,16) 161.751 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -41.3561 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -166.1029 -DE/DX = 0.0 ! ! D12 D(2,1,5,10) 72.8732 -DE/DX = 0.0 ! ! D13 D(17,1,5,4) -166.1042 -DE/DX = 0.0 ! ! D14 D(17,1,5,6) 69.1489 -DE/DX = 0.0 ! ! D15 D(17,1,5,10) -51.875 -DE/DX = 0.0 ! ! D16 D(21,1,5,4) 72.8744 -DE/DX = 0.0 ! ! D17 D(21,1,5,6) -51.8724 -DE/DX = 0.0 ! ! D18 D(21,1,5,10) -172.8963 -DE/DX = 0.0 ! ! D19 D(2,1,17,18) 179.3734 -DE/DX = 0.0 ! ! D20 D(2,1,17,19) -60.3761 -DE/DX = 0.0 ! ! D21 D(2,1,17,20) 59.2525 -DE/DX = 0.0 ! ! D22 D(5,1,17,18) -61.8437 -DE/DX = 0.0 ! ! D23 D(5,1,17,19) 58.4068 -DE/DX = 0.0 ! ! D24 D(5,1,17,20) 178.0354 -DE/DX = 0.0 ! ! D25 D(21,1,17,18) 58.5166 -DE/DX = 0.0 ! ! D26 D(21,1,17,19) 178.767 -DE/DX = 0.0 ! ! D27 D(21,1,17,20) -61.6043 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) -12.8714 -DE/DX = 0.0 ! ! D29 D(1,2,3,13) 107.7289 -DE/DX = 0.0 ! ! D30 D(1,2,3,14) -133.8532 -DE/DX = 0.0 ! ! D31 D(15,2,3,4) -136.1605 -DE/DX = 0.0 ! ! D32 D(15,2,3,13) -15.5602 -DE/DX = 0.0 ! ! D33 D(15,2,3,14) 102.8577 -DE/DX = 0.0 ! ! D34 D(16,2,3,4) 104.7578 -DE/DX = 0.0 ! ! D35 D(16,2,3,13) -134.642 -DE/DX = 0.0 ! ! D36 D(16,2,3,14) -16.2241 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -12.9297 -DE/DX = 0.0 ! ! D38 D(2,3,4,11) 104.6945 -DE/DX = 0.0 ! ! D39 D(2,3,4,12) -136.2214 -DE/DX = 0.0 ! ! D40 D(13,3,4,5) -133.9203 -DE/DX = 0.0 ! ! D41 D(13,3,4,11) -16.2962 -DE/DX = 0.0 ! ! D42 D(13,3,4,12) 102.788 -DE/DX = 0.0 ! ! D43 D(14,3,4,5) 107.663 -DE/DX = 0.0 ! ! D44 D(14,3,4,11) -134.7129 -DE/DX = 0.0 ! ! D45 D(14,3,4,12) -15.6287 -DE/DX = 0.0 ! ! D46 D(3,4,5,1) 33.6655 -DE/DX = 0.0 ! ! D47 D(3,4,5,6) 159.2814 -DE/DX = 0.0 ! ! D48 D(3,4,5,10) -79.7826 -DE/DX = 0.0 ! ! D49 D(11,4,5,1) -84.7614 -DE/DX = 0.0 ! ! D50 D(11,4,5,6) 40.8545 -DE/DX = 0.0 ! ! D51 D(11,4,5,10) 161.7905 -DE/DX = 0.0 ! ! D52 D(12,4,5,1) 157.2762 -DE/DX = 0.0 ! ! D53 D(12,4,5,6) -77.1079 -DE/DX = 0.0 ! ! D54 D(12,4,5,10) 43.828 -DE/DX = 0.0 ! ! D55 D(1,5,6,7) 178.034 -DE/DX = 0.0 ! ! D56 D(1,5,6,8) -61.845 -DE/DX = 0.0 ! ! D57 D(1,5,6,9) 58.4054 -DE/DX = 0.0 ! ! D58 D(4,5,6,7) 59.255 -DE/DX = 0.0 ! ! D59 D(4,5,6,8) 179.3761 -DE/DX = 0.0 ! ! D60 D(4,5,6,9) -60.3736 -DE/DX = 0.0 ! ! D61 D(10,5,6,7) -61.6025 -DE/DX = 0.0 ! ! D62 D(10,5,6,8) 58.5185 -DE/DX = 0.0 ! ! D63 D(10,5,6,9) 178.7689 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006491 -0.016899 0.020499 2 6 0 0.003403 -0.104735 1.561099 3 6 0 1.483345 0.100296 1.986767 4 6 0 2.317050 -0.032398 0.682656 5 6 0 1.358417 -0.627974 -0.369721 6 6 0 1.794137 -0.385374 -1.815153 7 1 0 2.783801 -0.816197 -2.009673 8 1 0 1.094994 -0.831949 -2.531883 9 1 0 1.852722 0.689846 -2.029894 10 1 0 1.290727 -1.715654 -0.202232 11 1 0 2.649240 0.958157 0.343022 12 1 0 3.220725 -0.638266 0.814268 13 1 0 1.635861 1.081009 2.450317 14 1 0 1.782532 -0.644466 2.732259 15 1 0 -0.677478 0.618159 2.024614 16 1 0 -0.343179 -1.102204 1.864137 17 6 0 -1.225659 -0.670123 -0.631358 18 1 0 -1.202218 -0.577728 -1.723533 19 1 0 -1.273062 -1.739468 -0.386614 20 1 0 -2.157718 -0.209092 -0.282650 21 1 0 0.016341 1.047243 -0.267181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543134 0.000000 3 C 2.469728 1.553532 0.000000 4 C 2.416100 2.475856 1.553505 0.000000 5 C 1.545528 2.416176 2.469619 1.543109 0.000000 6 C 2.597624 3.832045 3.845395 2.576253 1.529045 7 H 3.542062 4.581179 4.301473 2.842679 2.180960 8 H 2.896934 4.298013 4.630128 3.530716 2.187679 9 H 2.856620 4.116622 4.076466 2.845200 2.176502 10 H 2.148989 2.713227 2.850700 2.160952 1.102580 11 H 2.847396 3.100630 2.190236 1.098590 2.165650 12 H 3.380989 3.345680 2.222321 1.095912 2.206836 13 H 3.131572 2.204908 1.095417 2.197344 3.309111 14 H 3.308790 2.197322 1.095418 2.204815 3.130883 15 H 2.206808 1.095911 2.222334 3.345336 3.380910 16 H 2.165698 1.098588 2.190259 3.101161 2.847884 17 C 1.529048 2.576262 3.845365 3.831986 2.597629 18 H 2.187678 3.530729 4.630150 4.297950 2.896926 19 H 2.176507 2.845223 4.076204 4.116591 2.856638 20 H 2.180966 2.842665 4.301548 4.581112 3.542068 21 H 1.102578 2.160979 2.851156 2.713131 2.148961 6 7 8 9 10 6 C 0.000000 7 H 1.096759 0.000000 8 H 1.096326 1.767772 0.000000 9 H 1.098018 1.770729 1.772569 0.000000 10 H 2.150484 2.511002 2.499304 3.072884 0.000000 11 H 2.682163 2.949849 3.726290 2.517373 3.048298 12 H 3.002159 2.863076 3.969001 3.424116 2.432884 13 H 4.513266 4.980830 5.364164 4.502481 3.869942 14 H 4.554802 4.849530 5.312160 4.946051 3.162365 15 H 4.675443 5.505751 5.099621 4.779759 3.778803 16 H 4.314990 4.986602 4.633181 4.816316 2.704782 17 C 3.256013 4.242270 3.003933 3.644427 2.758530 18 H 3.003920 4.003384 2.448518 3.321635 3.134327 19 H 3.644448 4.465969 3.321665 4.286311 2.570521 20 H 4.242263 5.269705 4.003390 4.465936 3.764036 21 H 2.758472 3.763976 3.134283 2.570445 3.043333 11 12 13 14 15 11 H 0.000000 12 H 1.759896 0.000000 13 H 2.341521 2.853832 0.000000 14 H 3.004669 2.397317 1.754499 0.000000 15 H 3.743047 4.270775 2.397288 2.854230 0.000000 16 H 3.938711 3.744178 3.004434 2.341325 1.759874 17 C 4.314575 4.675594 4.555380 4.512626 3.002393 18 H 4.632852 5.099658 5.312920 5.363512 3.969144 19 H 4.816015 4.780050 4.946220 4.501449 3.424492 20 H 4.986059 5.505912 4.850228 4.980441 2.863377 21 H 2.704153 3.778696 3.163666 3.870135 2.432658 16 17 18 19 20 16 H 0.000000 17 C 2.681970 0.000000 18 H 3.726177 1.096326 0.000000 19 H 2.517273 1.098019 1.772572 0.000000 20 H 2.949389 1.096759 1.767772 1.770727 0.000000 21 H 3.048260 2.150473 2.499275 3.072878 2.511005 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 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 0.371710 0.698255 0.331115 2 6 0 -1.035432 1.237872 -0.000590 3 6 0 -1.973924 -0.000148 -0.000236 4 6 0 -1.035233 -1.237983 0.000916 5 6 0 0.371764 -0.698230 -0.331067 6 6 0 1.509957 -1.624985 0.097445 7 1 0 1.426312 -2.606539 -0.384670 8 1 0 2.491507 -1.212979 -0.164740 9 1 0 1.493778 -1.786679 1.183373 10 1 0 0.436863 -0.544429 -1.420925 11 1 0 -1.015219 -1.697245 0.998703 12 1 0 -1.358233 -2.018505 -0.697282 13 1 0 -2.630392 -0.006375 0.876661 14 1 0 -2.629511 0.005944 -0.877794 15 1 0 -1.358581 2.017879 0.698111 16 1 0 -1.015526 1.697804 -0.998067 17 6 0 1.509703 1.625183 -0.097564 18 1 0 2.491352 1.213308 0.164459 19 1 0 1.493328 1.786897 -1.183485 20 1 0 1.426001 2.606717 0.384582 21 1 0 0.437041 0.544426 1.420953 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0774423 2.7119528 1.5729597 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.17755 -10.17735 -10.17258 -10.17079 -10.17078 Alpha occ. eigenvalues -- -10.16886 -10.16885 -0.83277 -0.73514 -0.73438 Alpha occ. eigenvalues -- -0.65870 -0.63150 -0.55461 -0.54563 -0.45964 Alpha occ. eigenvalues -- -0.45079 -0.42576 -0.42347 -0.41047 -0.38140 Alpha occ. eigenvalues -- -0.37466 -0.35642 -0.32639 -0.32354 -0.31598 Alpha occ. eigenvalues -- -0.30773 -0.30605 -0.29576 Alpha virt. eigenvalues -- 0.08502 0.10372 0.11062 0.12322 0.15097 Alpha virt. eigenvalues -- 0.15934 0.16982 0.17159 0.17550 0.18289 Alpha virt. eigenvalues -- 0.19298 0.19492 0.20223 0.22118 0.22788 Alpha virt. eigenvalues -- 0.24008 0.26728 0.26824 0.29699 0.30009 Alpha virt. eigenvalues -- 0.33086 0.50806 0.51829 0.52246 0.53562 Alpha virt. eigenvalues -- 0.55092 0.56108 0.61442 0.63643 0.65432 Alpha virt. eigenvalues -- 0.65672 0.67172 0.68697 0.71765 0.73534 Alpha virt. eigenvalues -- 0.77209 0.79282 0.81641 0.83747 0.83939 Alpha virt. eigenvalues -- 0.87376 0.87819 0.87823 0.89230 0.90373 Alpha virt. eigenvalues -- 0.90710 0.91766 0.92435 0.93549 0.94578 Alpha virt. eigenvalues -- 0.95426 0.96532 0.97066 0.97940 1.01301 Alpha virt. eigenvalues -- 1.05132 1.23161 1.30005 1.32394 1.33891 Alpha virt. eigenvalues -- 1.38103 1.57375 1.58499 1.65560 1.70482 Alpha virt. eigenvalues -- 1.73217 1.75628 1.80823 1.81912 1.86765 Alpha virt. eigenvalues -- 1.87401 1.89840 1.93210 1.97541 1.97621 Alpha virt. eigenvalues -- 1.99160 2.02334 2.04093 2.09683 2.09865 Alpha virt. eigenvalues -- 2.15636 2.17326 2.20621 2.21877 2.25906 Alpha virt. eigenvalues -- 2.30288 2.37733 2.38279 2.39495 2.43093 Alpha virt. eigenvalues -- 2.50295 2.56774 2.58922 2.66603 2.69631 Alpha virt. eigenvalues -- 2.75430 2.77301 2.87527 4.14048 4.23900 Alpha virt. eigenvalues -- 4.24837 4.31641 4.43191 4.63932 4.66568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904360 0.391428 -0.060707 -0.063859 0.400878 -0.038925 2 C 0.391428 5.053780 0.369392 -0.068789 -0.063874 0.005490 3 C -0.060707 0.369392 5.031925 0.369426 -0.060702 0.004776 4 C -0.063859 -0.068789 0.369426 5.053733 0.391421 -0.042457 5 C 0.400878 -0.063874 -0.060702 0.391421 4.904389 0.375322 6 C -0.038925 0.005490 0.004776 -0.042457 0.375322 5.096349 7 H 0.004605 -0.000191 0.000002 -0.003920 -0.028396 0.370406 8 H -0.005039 0.000041 -0.000194 0.004845 -0.028367 0.369062 9 H -0.006848 0.000132 0.000049 -0.006512 -0.033484 0.371368 10 H -0.051101 -0.002908 0.000813 -0.046089 0.370538 -0.046824 11 H -0.003688 0.001451 -0.034306 0.370913 -0.040421 -0.006775 12 H 0.005659 0.004344 -0.030498 0.364568 -0.027458 0.000883 13 H 0.001882 -0.031974 0.372813 -0.030594 0.003007 -0.000152 14 H 0.003002 -0.030602 0.372823 -0.031984 0.001876 -0.000091 15 H -0.027455 0.364572 -0.030499 0.004341 0.005658 -0.000184 16 H -0.040419 0.370916 -0.034300 0.001456 -0.003679 -0.000069 17 C 0.375316 -0.042457 0.004776 0.005490 -0.038922 -0.001443 18 H -0.028367 0.004845 -0.000194 0.000041 -0.005040 0.001664 19 H -0.033484 -0.006511 0.000049 0.000132 -0.006848 -0.000215 20 H -0.028396 -0.003920 0.000002 -0.000191 0.004605 -0.000022 21 H 0.370538 -0.046079 0.000815 -0.002908 -0.051104 -0.006845 7 8 9 10 11 12 1 C 0.004605 -0.005039 -0.006848 -0.051101 -0.003688 0.005659 2 C -0.000191 0.000041 0.000132 -0.002908 0.001451 0.004344 3 C 0.000002 -0.000194 0.000049 0.000813 -0.034306 -0.030498 4 C -0.003920 0.004845 -0.006512 -0.046089 0.370913 0.364568 5 C -0.028396 -0.028367 -0.033484 0.370538 -0.040421 -0.027458 6 C 0.370406 0.369062 0.371368 -0.046824 -0.006775 0.000883 7 H 0.581981 -0.032129 -0.031865 -0.003146 -0.000192 0.001991 8 H -0.032129 0.579824 -0.031594 -0.003087 0.000066 -0.000171 9 H -0.031865 -0.031594 0.583351 0.005906 0.006359 -0.000225 10 H -0.003146 -0.003087 0.005906 0.652480 0.006286 -0.007024 11 H -0.000192 0.000066 0.006359 0.006286 0.612485 -0.038557 12 H 0.001991 -0.000171 -0.000225 -0.007024 -0.038557 0.601183 13 H 0.000001 0.000003 -0.000007 -0.000086 -0.009838 0.003356 14 H -0.000004 0.000004 0.000001 0.000715 0.004625 -0.008069 15 H 0.000003 -0.000001 -0.000000 -0.000074 -0.000085 -0.000109 16 H 0.000005 -0.000004 0.000003 0.003113 -0.000101 -0.000085 17 C -0.000022 0.001664 -0.000215 -0.006843 -0.000069 -0.000184 18 H -0.000099 0.003138 0.000148 -0.000130 -0.000004 -0.000001 19 H -0.000012 0.000148 0.000046 0.006118 0.000003 -0.000000 20 H 0.000003 -0.000099 -0.000012 -0.000017 0.000005 0.000003 21 H -0.000016 -0.000130 0.006118 0.007367 0.003118 -0.000074 13 14 15 16 17 18 1 C 0.001882 0.003002 -0.027455 -0.040419 0.375316 -0.028367 2 C -0.031974 -0.030602 0.364572 0.370916 -0.042457 0.004845 3 C 0.372813 0.372823 -0.030499 -0.034300 0.004776 -0.000194 4 C -0.030594 -0.031984 0.004341 0.001456 0.005490 0.000041 5 C 0.003007 0.001876 0.005658 -0.003679 -0.038922 -0.005040 6 C -0.000152 -0.000091 -0.000184 -0.000069 -0.001443 0.001664 7 H 0.000001 -0.000004 0.000003 0.000005 -0.000022 -0.000099 8 H 0.000003 0.000004 -0.000001 -0.000004 0.001664 0.003138 9 H -0.000007 0.000001 -0.000000 0.000003 -0.000215 0.000148 10 H -0.000086 0.000715 -0.000074 0.003113 -0.006843 -0.000130 11 H -0.009838 0.004625 -0.000085 -0.000101 -0.000069 -0.000004 12 H 0.003356 -0.008069 -0.000109 -0.000085 -0.000184 -0.000001 13 H 0.598901 -0.038913 -0.008071 0.004622 -0.000091 0.000004 14 H -0.038913 0.598911 0.003360 -0.009844 -0.000151 0.000003 15 H -0.008071 0.003360 0.601175 -0.038557 0.000887 -0.000171 16 H 0.004622 -0.009844 -0.038557 0.612466 -0.006777 0.000066 17 C -0.000091 -0.000151 0.000887 -0.006777 5.096363 0.369061 18 H 0.000004 0.000003 -0.000171 0.000066 0.369061 0.579827 19 H 0.000001 -0.000007 -0.000225 0.006360 0.371367 -0.031594 20 H -0.000004 0.000001 0.001989 -0.000192 0.370406 -0.032129 21 H 0.000711 -0.000086 -0.007030 0.006285 -0.046826 -0.003087 19 20 21 1 C -0.033484 -0.028396 0.370538 2 C -0.006511 -0.003920 -0.046079 3 C 0.000049 0.000002 0.000815 4 C 0.000132 -0.000191 -0.002908 5 C -0.006848 0.004605 -0.051104 6 C -0.000215 -0.000022 -0.006845 7 H -0.000012 0.000003 -0.000016 8 H 0.000148 -0.000099 -0.000130 9 H 0.000046 -0.000012 0.006118 10 H 0.006118 -0.000017 0.007367 11 H 0.000003 0.000005 0.003118 12 H -0.000000 0.000003 -0.000074 13 H 0.000001 -0.000004 0.000711 14 H -0.000007 0.000001 -0.000086 15 H -0.000225 0.001989 -0.007030 16 H 0.006360 -0.000192 0.006285 17 C 0.371367 0.370406 -0.046826 18 H -0.031594 -0.032129 -0.003087 19 H 0.583351 -0.031865 0.005906 20 H -0.031865 0.581981 -0.003146 21 H 0.005906 -0.003146 0.652477 Mulliken charges: 1 1 C -0.069379 2 C -0.269088 3 C -0.276260 4 C -0.269065 5 C -0.069399 6 C -0.451321 7 H 0.140997 8 H 0.142019 9 H 0.137280 10 H 0.113994 11 H 0.128725 12 H 0.130468 13 H 0.134426 14 H 0.134430 15 H 0.130476 16 H 0.128734 17 C -0.451331 18 H 0.142018 19 H 0.137281 20 H 0.140998 21 H 0.113996 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044617 2 C -0.009878 3 C -0.007405 4 C -0.009872 5 C 0.044595 6 C -0.031025 17 C -0.031033 Electronic spatial extent (au): = 863.1886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0183 Y= -0.0000 Z= -0.0000 Tot= 0.0183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0578 YY= -46.9039 ZZ= -45.6956 XY= -0.0000 XZ= -0.0001 YZ= 0.2701 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5054 YY= -0.3515 ZZ= 0.8568 XY= -0.0000 XZ= -0.0001 YZ= 0.2701 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6585 YYY= -0.0008 ZZZ= -0.0001 XYY= -0.8341 XXY= 0.0000 XXZ= 0.0009 XZZ= -1.2096 YZZ= 0.0004 YYZ= -0.0006 XYZ= -0.1367 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.4786 YYYY= -509.4750 ZZZZ= -106.6408 XXXY= 0.0013 XXXZ= -0.0051 YYYX= 0.0001 YYYZ= 6.4580 ZZZX= 0.0015 ZZZY= -1.7824 XXYY= -186.8721 XXZZ= -111.9743 YYZZ= -100.9164 XXYZ= 1.7573 YYXZ= 0.0008 ZZXY= -0.0011 N-N= 3.266787345918D+02 E-N=-1.288839074299D+03 KE= 2.723872816303D+02 B after Tr= -0.000070 0.000321 -0.005816 Rot= 0.999999 0.000964 0.000228 -0.001071 Ang= 0.17 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,2,B14,1,A13,5,D12,0 H,2,B15,1,A14,5,D13,0 C,1,B16,2,A15,3,D14,0 H,17,B17,1,A16,2,D15,0 H,17,B18,1,A17,2,D16,0 H,17,B19,1,A18,2,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.54313433 B2=1.55353184 B3=1.55350482 B4=1.54310901 B5=1.52904548 B6=1.09675878 B7=1.09632588 B8=1.09801843 B9=1.10257987 B10=1.09859049 B11=1.09591236 B12=1.09541684 B13=1.09541843 B14=1.09591059 B15=1.09858763 B16=1.52904848 B17=1.09632606 B18=1.09801853 B19=1.09675885 B20=1.10257829 A1=105.79198303 A2=105.66151395 A3=105.78783485 A4=113.98053838 A5=111.25211409 A6=111.81763074 A7=110.82089504 A8=108.37788806 A9=110.1684581 A10=112.88795474 A11=111.51485885 A12=110.91174886 A13=112.37863368 A14=108.96852405 A15=113.97956251 A16=111.81731041 A17=110.82104463 A18=111.25235317 A19=108.37833625 D1=-12.87136131 D2=-12.92967286 D3=159.28140457 D4=59.25504378 D5=179.3760778 D6=-60.37355545 D7=-79.7826246 D8=104.69447795 D9=-136.22137988 D10=107.72890876 D11=-133.85321136 D12=157.23906524 D13=-84.80139851 D14=159.24692446 D15=179.37340692 D16=-60.37611677 D17=59.25251008 D18=-79.81860728 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C7H14\BESSELMAN\30-Sep-2019\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H14 (S,S)-1,2-dimet hylpentane\\0,1\C,-0.0064913434,-0.0168992687,0.0204985018\C,0.0034026 301,-0.1047351455,1.5610992073\C,1.4833454311,0.1002959138,1.986766607 5\C,2.3170503218,-0.0323984671,0.6826555776\C,1.3584165281,-0.62797379 61,-0.3697211151\C,1.7941369734,-0.3853744966,-1.8151530101\H,2.783800 5058,-0.81619705,-2.0096725326\H,1.0949943087,-0.831948585,-2.53188277 68\H,1.8527224159,0.6898456488,-2.0298943842\H,1.2907272825,-1.7156537 978,-0.2022315701\H,2.6492400769,0.95815703,0.3430221855\H,3.220724556 1,-0.6382656144,0.8142678323\H,1.6358611392,1.0810088165,2.4503172728\ H,1.7825317028,-0.6444659029,2.7322590238\H,-0.6774775409,0.6181589477 ,2.024614412\H,-0.3431786807,-1.1022040845,1.8641369901\C,-1.225659317 4,-0.6701229679,-0.6313584561\H,-1.2022175962,-0.5777279951,-1.7235326 602\H,-1.2730615011,-1.7394675145,-0.3866137454\H,-2.1577179135,-0.209 0924949,-0.2826498976\H,0.0163407628,1.047242688,-0.2671809736\\Versio n=ES64L-G16RevC.01\State=1-A\HF=-275.1876206\RMSD=3.061e-09\RMSF=1.082 e-06\Dipole=0.0024816,0.0012984,0.0066401\Quadrupole=-0.2336269,0.5920 803,-0.3584534,-0.270857,-0.0000703,-0.0881781\PG=C01 [X(C7H14)]\\@ The archive entry for this job was punched. THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 24 minutes 6.8 seconds. Elapsed time: 0 days 0 hours 24 minutes 7.4 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 06:55:40 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/417768/Gau-28564.chk" ------------------------------- C7H14 (S,S)-1,2-dimethylpentane ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0064913434,-0.0168992687,0.0204985018 C,0,0.0034026301,-0.1047351455,1.5610992073 C,0,1.4833454311,0.1002959138,1.9867666075 C,0,2.3170503218,-0.0323984671,0.6826555776 C,0,1.3584165281,-0.6279737961,-0.3697211151 C,0,1.7941369734,-0.3853744966,-1.8151530101 H,0,2.7838005058,-0.81619705,-2.0096725326 H,0,1.0949943087,-0.831948585,-2.5318827768 H,0,1.8527224159,0.6898456488,-2.0298943842 H,0,1.2907272825,-1.7156537978,-0.2022315701 H,0,2.6492400769,0.95815703,0.3430221855 H,0,3.2207245561,-0.6382656144,0.8142678323 H,0,1.6358611392,1.0810088165,2.4503172728 H,0,1.7825317028,-0.6444659029,2.7322590238 H,0,-0.6774775409,0.6181589477,2.024614412 H,0,-0.3431786807,-1.1022040845,1.8641369901 C,0,-1.2256593174,-0.6701229679,-0.6313584561 H,0,-1.2022175962,-0.5777279951,-1.7235326602 H,0,-1.2730615011,-1.7394675145,-0.3866137454 H,0,-2.1577179135,-0.2090924949,-0.2826498976 H,0,0.0163407628,1.047242688,-0.2671809736 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5431 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5455 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.529 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.1026 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5535 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0959 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0986 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5535 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0954 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0954 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5431 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.0986 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.0959 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.529 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.1026 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0968 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0963 calculate D2E/DX2 analytically ! ! R18 R(6,9) 1.098 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0963 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.098 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0968 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 102.9383 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 113.9796 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 108.3783 calculate D2E/DX2 analytically ! ! A4 A(5,1,17) 115.3158 calculate D2E/DX2 analytically ! ! A5 A(5,1,21) 107.3036 calculate D2E/DX2 analytically ! ! A6 A(17,1,21) 108.5176 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.792 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 112.3786 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 108.9685 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 112.8872 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 110.1686 calculate D2E/DX2 analytically ! ! A12 A(15,2,16) 106.6331 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 105.6615 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 111.5149 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 110.9117 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 110.9155 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 111.5093 calculate D2E/DX2 analytically ! ! A18 A(13,3,14) 106.4199 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 105.7878 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 110.1685 calculate D2E/DX2 analytically ! ! A21 A(3,4,12) 112.888 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 108.9664 calculate D2E/DX2 analytically ! ! A23 A(5,4,12) 112.3826 calculate D2E/DX2 analytically ! ! A24 A(11,4,12) 106.6346 calculate D2E/DX2 analytically ! ! A25 A(1,5,4) 102.9349 calculate D2E/DX2 analytically ! ! A26 A(1,5,6) 115.3156 calculate D2E/DX2 analytically ! ! A27 A(1,5,10) 107.3056 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 113.9805 calculate D2E/DX2 analytically ! ! A29 A(4,5,10) 108.3779 calculate D2E/DX2 analytically ! ! A30 A(6,5,10) 108.5185 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 111.2521 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 111.8176 calculate D2E/DX2 analytically ! ! A33 A(5,6,9) 110.8209 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 107.4268 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 107.5673 calculate D2E/DX2 analytically ! ! A36 A(8,6,9) 107.7611 calculate D2E/DX2 analytically ! ! A37 A(1,17,18) 111.8173 calculate D2E/DX2 analytically ! ! A38 A(1,17,19) 110.821 calculate D2E/DX2 analytically ! ! A39 A(1,17,20) 111.2524 calculate D2E/DX2 analytically ! ! A40 A(18,17,19) 107.7613 calculate D2E/DX2 analytically ! ! A41 A(18,17,20) 107.4267 calculate D2E/DX2 analytically ! ! A42 A(19,17,20) 107.5671 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 33.629 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,15) 157.2391 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,16) -84.8014 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 159.2469 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,15) -77.143 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,16) 40.8165 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -79.8186 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,15) 43.7914 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,16) 161.751 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) -41.3561 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) -166.1029 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,10) 72.8732 calculate D2E/DX2 analytically ! ! D13 D(17,1,5,4) -166.1042 calculate D2E/DX2 analytically ! ! D14 D(17,1,5,6) 69.1489 calculate D2E/DX2 analytically ! ! D15 D(17,1,5,10) -51.875 calculate D2E/DX2 analytically ! ! D16 D(21,1,5,4) 72.8744 calculate D2E/DX2 analytically ! ! D17 D(21,1,5,6) -51.8724 calculate D2E/DX2 analytically ! ! D18 D(21,1,5,10) -172.8963 calculate D2E/DX2 analytically ! ! D19 D(2,1,17,18) 179.3734 calculate D2E/DX2 analytically ! ! D20 D(2,1,17,19) -60.3761 calculate D2E/DX2 analytically ! ! D21 D(2,1,17,20) 59.2525 calculate D2E/DX2 analytically ! ! D22 D(5,1,17,18) -61.8437 calculate D2E/DX2 analytically ! ! D23 D(5,1,17,19) 58.4068 calculate D2E/DX2 analytically ! ! D24 D(5,1,17,20) 178.0354 calculate D2E/DX2 analytically ! ! D25 D(21,1,17,18) 58.5166 calculate D2E/DX2 analytically ! ! D26 D(21,1,17,19) 178.767 calculate D2E/DX2 analytically ! ! D27 D(21,1,17,20) -61.6043 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,4) -12.8714 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,13) 107.7289 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,14) -133.8532 calculate D2E/DX2 analytically ! ! D31 D(15,2,3,4) -136.1605 calculate D2E/DX2 analytically ! ! D32 D(15,2,3,13) -15.5602 calculate D2E/DX2 analytically ! ! D33 D(15,2,3,14) 102.8577 calculate D2E/DX2 analytically ! ! D34 D(16,2,3,4) 104.7578 calculate D2E/DX2 analytically ! ! D35 D(16,2,3,13) -134.642 calculate D2E/DX2 analytically ! ! D36 D(16,2,3,14) -16.2241 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -12.9297 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,11) 104.6945 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,12) -136.2214 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,5) -133.9203 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,11) -16.2962 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,12) 102.788 calculate D2E/DX2 analytically ! ! D43 D(14,3,4,5) 107.663 calculate D2E/DX2 analytically ! ! D44 D(14,3,4,11) -134.7129 calculate D2E/DX2 analytically ! ! D45 D(14,3,4,12) -15.6287 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,1) 33.6655 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,6) 159.2814 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,10) -79.7826 calculate D2E/DX2 analytically ! ! D49 D(11,4,5,1) -84.7614 calculate D2E/DX2 analytically ! ! D50 D(11,4,5,6) 40.8545 calculate D2E/DX2 analytically ! ! D51 D(11,4,5,10) 161.7905 calculate D2E/DX2 analytically ! ! D52 D(12,4,5,1) 157.2762 calculate D2E/DX2 analytically ! ! D53 D(12,4,5,6) -77.1079 calculate D2E/DX2 analytically ! ! D54 D(12,4,5,10) 43.828 calculate D2E/DX2 analytically ! ! D55 D(1,5,6,7) 178.034 calculate D2E/DX2 analytically ! ! D56 D(1,5,6,8) -61.845 calculate D2E/DX2 analytically ! ! D57 D(1,5,6,9) 58.4054 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,7) 59.255 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,8) 179.3761 calculate D2E/DX2 analytically ! ! D60 D(4,5,6,9) -60.3736 calculate D2E/DX2 analytically ! ! D61 D(10,5,6,7) -61.6025 calculate D2E/DX2 analytically ! ! D62 D(10,5,6,8) 58.5185 calculate D2E/DX2 analytically ! ! D63 D(10,5,6,9) 178.7689 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006491 -0.016899 0.020499 2 6 0 0.003403 -0.104735 1.561099 3 6 0 1.483345 0.100296 1.986767 4 6 0 2.317050 -0.032398 0.682656 5 6 0 1.358417 -0.627974 -0.369721 6 6 0 1.794137 -0.385374 -1.815153 7 1 0 2.783801 -0.816197 -2.009673 8 1 0 1.094994 -0.831949 -2.531883 9 1 0 1.852722 0.689846 -2.029894 10 1 0 1.290727 -1.715654 -0.202232 11 1 0 2.649240 0.958157 0.343022 12 1 0 3.220725 -0.638266 0.814268 13 1 0 1.635861 1.081009 2.450317 14 1 0 1.782532 -0.644466 2.732259 15 1 0 -0.677478 0.618159 2.024614 16 1 0 -0.343179 -1.102204 1.864137 17 6 0 -1.225659 -0.670123 -0.631358 18 1 0 -1.202218 -0.577728 -1.723533 19 1 0 -1.273062 -1.739468 -0.386614 20 1 0 -2.157718 -0.209092 -0.282650 21 1 0 0.016341 1.047243 -0.267181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543134 0.000000 3 C 2.469728 1.553532 0.000000 4 C 2.416100 2.475856 1.553505 0.000000 5 C 1.545528 2.416176 2.469619 1.543109 0.000000 6 C 2.597624 3.832045 3.845395 2.576253 1.529045 7 H 3.542062 4.581179 4.301473 2.842679 2.180960 8 H 2.896934 4.298013 4.630128 3.530716 2.187679 9 H 2.856620 4.116622 4.076466 2.845200 2.176502 10 H 2.148989 2.713227 2.850700 2.160952 1.102580 11 H 2.847396 3.100630 2.190236 1.098590 2.165650 12 H 3.380989 3.345680 2.222321 1.095912 2.206836 13 H 3.131572 2.204908 1.095417 2.197344 3.309111 14 H 3.308790 2.197322 1.095418 2.204815 3.130883 15 H 2.206808 1.095911 2.222334 3.345336 3.380910 16 H 2.165698 1.098588 2.190259 3.101161 2.847884 17 C 1.529048 2.576262 3.845365 3.831986 2.597629 18 H 2.187678 3.530729 4.630150 4.297950 2.896926 19 H 2.176507 2.845223 4.076204 4.116591 2.856638 20 H 2.180966 2.842665 4.301548 4.581112 3.542068 21 H 1.102578 2.160979 2.851156 2.713131 2.148961 6 7 8 9 10 6 C 0.000000 7 H 1.096759 0.000000 8 H 1.096326 1.767772 0.000000 9 H 1.098018 1.770729 1.772569 0.000000 10 H 2.150484 2.511002 2.499304 3.072884 0.000000 11 H 2.682163 2.949849 3.726290 2.517373 3.048298 12 H 3.002159 2.863076 3.969001 3.424116 2.432884 13 H 4.513266 4.980830 5.364164 4.502481 3.869942 14 H 4.554802 4.849530 5.312160 4.946051 3.162365 15 H 4.675443 5.505751 5.099621 4.779759 3.778803 16 H 4.314990 4.986602 4.633181 4.816316 2.704782 17 C 3.256013 4.242270 3.003933 3.644427 2.758530 18 H 3.003920 4.003384 2.448518 3.321635 3.134327 19 H 3.644448 4.465969 3.321665 4.286311 2.570521 20 H 4.242263 5.269705 4.003390 4.465936 3.764036 21 H 2.758472 3.763976 3.134283 2.570445 3.043333 11 12 13 14 15 11 H 0.000000 12 H 1.759896 0.000000 13 H 2.341521 2.853832 0.000000 14 H 3.004669 2.397317 1.754499 0.000000 15 H 3.743047 4.270775 2.397288 2.854230 0.000000 16 H 3.938711 3.744178 3.004434 2.341325 1.759874 17 C 4.314575 4.675594 4.555380 4.512626 3.002393 18 H 4.632852 5.099658 5.312920 5.363512 3.969144 19 H 4.816015 4.780050 4.946220 4.501449 3.424492 20 H 4.986059 5.505912 4.850228 4.980441 2.863377 21 H 2.704153 3.778696 3.163666 3.870135 2.432658 16 17 18 19 20 16 H 0.000000 17 C 2.681970 0.000000 18 H 3.726177 1.096326 0.000000 19 H 2.517273 1.098019 1.772572 0.000000 20 H 2.949389 1.096759 1.767772 1.770727 0.000000 21 H 3.048260 2.150473 2.499275 3.072878 2.511005 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 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 0.371710 0.698255 0.331115 2 6 0 -1.035432 1.237872 -0.000590 3 6 0 -1.973924 -0.000148 -0.000236 4 6 0 -1.035233 -1.237983 0.000916 5 6 0 0.371764 -0.698230 -0.331067 6 6 0 1.509957 -1.624985 0.097445 7 1 0 1.426312 -2.606539 -0.384670 8 1 0 2.491507 -1.212979 -0.164740 9 1 0 1.493778 -1.786679 1.183373 10 1 0 0.436863 -0.544429 -1.420925 11 1 0 -1.015219 -1.697245 0.998703 12 1 0 -1.358233 -2.018505 -0.697282 13 1 0 -2.630392 -0.006375 0.876661 14 1 0 -2.629511 0.005944 -0.877794 15 1 0 -1.358581 2.017879 0.698111 16 1 0 -1.015526 1.697804 -0.998067 17 6 0 1.509703 1.625183 -0.097564 18 1 0 2.491352 1.213308 0.164459 19 1 0 1.493328 1.786897 -1.183485 20 1 0 1.426001 2.606717 0.384582 21 1 0 0.437041 0.544426 1.420953 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0774423 2.7119528 1.5729597 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.6787345918 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.91D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417768/Gau-28564.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=40912049. 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. SCF Done: E(RB3LYP) = -275.187620584 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 133 NBasis= 133 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 133 NOA= 28 NOB= 28 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=40920626. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.45D-15 1.52D-09 XBig12= 4.33D+01 2.15D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.45D-15 1.52D-09 XBig12= 1.53D+00 2.49D-01. 63 vectors produced by pass 2 Test12= 4.45D-15 1.52D-09 XBig12= 8.73D-03 1.84D-02. 63 vectors produced by pass 3 Test12= 4.45D-15 1.52D-09 XBig12= 9.90D-06 5.65D-04. 63 vectors produced by pass 4 Test12= 4.45D-15 1.52D-09 XBig12= 4.84D-09 8.54D-06. 22 vectors produced by pass 5 Test12= 4.45D-15 1.52D-09 XBig12= 2.17D-12 2.18D-07. 3 vectors produced by pass 6 Test12= 4.45D-15 1.52D-09 XBig12= 1.30D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 340 with 66 vectors. Isotropic polarizability for W= 0.000000 71.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.17755 -10.17735 -10.17258 -10.17079 -10.17078 Alpha occ. eigenvalues -- -10.16886 -10.16885 -0.83277 -0.73514 -0.73438 Alpha occ. eigenvalues -- -0.65870 -0.63150 -0.55461 -0.54563 -0.45964 Alpha occ. eigenvalues -- -0.45079 -0.42576 -0.42347 -0.41047 -0.38140 Alpha occ. eigenvalues -- -0.37466 -0.35642 -0.32639 -0.32354 -0.31598 Alpha occ. eigenvalues -- -0.30773 -0.30605 -0.29576 Alpha virt. eigenvalues -- 0.08502 0.10372 0.11062 0.12322 0.15097 Alpha virt. eigenvalues -- 0.15934 0.16982 0.17159 0.17550 0.18289 Alpha virt. eigenvalues -- 0.19298 0.19492 0.20223 0.22118 0.22788 Alpha virt. eigenvalues -- 0.24008 0.26728 0.26824 0.29699 0.30009 Alpha virt. eigenvalues -- 0.33086 0.50806 0.51829 0.52246 0.53562 Alpha virt. eigenvalues -- 0.55092 0.56108 0.61442 0.63643 0.65432 Alpha virt. eigenvalues -- 0.65672 0.67172 0.68697 0.71765 0.73534 Alpha virt. eigenvalues -- 0.77209 0.79282 0.81641 0.83747 0.83939 Alpha virt. eigenvalues -- 0.87376 0.87819 0.87823 0.89230 0.90373 Alpha virt. eigenvalues -- 0.90710 0.91766 0.92435 0.93549 0.94578 Alpha virt. eigenvalues -- 0.95426 0.96532 0.97066 0.97940 1.01301 Alpha virt. eigenvalues -- 1.05132 1.23161 1.30005 1.32394 1.33891 Alpha virt. eigenvalues -- 1.38103 1.57375 1.58499 1.65560 1.70482 Alpha virt. eigenvalues -- 1.73217 1.75628 1.80823 1.81912 1.86765 Alpha virt. eigenvalues -- 1.87401 1.89840 1.93210 1.97541 1.97621 Alpha virt. eigenvalues -- 1.99160 2.02334 2.04093 2.09683 2.09865 Alpha virt. eigenvalues -- 2.15636 2.17326 2.20621 2.21877 2.25906 Alpha virt. eigenvalues -- 2.30288 2.37733 2.38279 2.39495 2.43093 Alpha virt. eigenvalues -- 2.50295 2.56774 2.58922 2.66603 2.69631 Alpha virt. eigenvalues -- 2.75430 2.77301 2.87527 4.14048 4.23900 Alpha virt. eigenvalues -- 4.24837 4.31641 4.43191 4.63932 4.66568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904360 0.391428 -0.060707 -0.063859 0.400878 -0.038925 2 C 0.391428 5.053780 0.369392 -0.068789 -0.063874 0.005490 3 C -0.060707 0.369392 5.031925 0.369426 -0.060702 0.004776 4 C -0.063859 -0.068789 0.369426 5.053733 0.391421 -0.042457 5 C 0.400878 -0.063874 -0.060702 0.391421 4.904389 0.375322 6 C -0.038925 0.005490 0.004776 -0.042457 0.375322 5.096349 7 H 0.004605 -0.000191 0.000002 -0.003920 -0.028396 0.370406 8 H -0.005039 0.000041 -0.000194 0.004845 -0.028367 0.369062 9 H -0.006848 0.000132 0.000049 -0.006512 -0.033484 0.371368 10 H -0.051101 -0.002908 0.000813 -0.046089 0.370538 -0.046824 11 H -0.003688 0.001451 -0.034306 0.370913 -0.040421 -0.006775 12 H 0.005659 0.004344 -0.030498 0.364568 -0.027458 0.000883 13 H 0.001882 -0.031974 0.372813 -0.030594 0.003007 -0.000152 14 H 0.003002 -0.030602 0.372823 -0.031984 0.001876 -0.000091 15 H -0.027455 0.364572 -0.030499 0.004341 0.005658 -0.000184 16 H -0.040419 0.370916 -0.034300 0.001456 -0.003679 -0.000069 17 C 0.375316 -0.042457 0.004776 0.005490 -0.038922 -0.001443 18 H -0.028367 0.004845 -0.000194 0.000041 -0.005040 0.001664 19 H -0.033484 -0.006511 0.000049 0.000132 -0.006848 -0.000215 20 H -0.028396 -0.003920 0.000002 -0.000191 0.004605 -0.000022 21 H 0.370538 -0.046079 0.000815 -0.002908 -0.051104 -0.006845 7 8 9 10 11 12 1 C 0.004605 -0.005039 -0.006848 -0.051101 -0.003688 0.005659 2 C -0.000191 0.000041 0.000132 -0.002908 0.001451 0.004344 3 C 0.000002 -0.000194 0.000049 0.000813 -0.034306 -0.030498 4 C -0.003920 0.004845 -0.006512 -0.046089 0.370913 0.364568 5 C -0.028396 -0.028367 -0.033484 0.370538 -0.040421 -0.027458 6 C 0.370406 0.369062 0.371368 -0.046824 -0.006775 0.000883 7 H 0.581981 -0.032129 -0.031865 -0.003146 -0.000192 0.001991 8 H -0.032129 0.579824 -0.031594 -0.003087 0.000066 -0.000171 9 H -0.031865 -0.031594 0.583351 0.005906 0.006359 -0.000225 10 H -0.003146 -0.003087 0.005906 0.652480 0.006286 -0.007024 11 H -0.000192 0.000066 0.006359 0.006286 0.612485 -0.038557 12 H 0.001991 -0.000171 -0.000225 -0.007024 -0.038557 0.601183 13 H 0.000001 0.000003 -0.000007 -0.000086 -0.009838 0.003356 14 H -0.000004 0.000004 0.000001 0.000715 0.004625 -0.008069 15 H 0.000003 -0.000001 -0.000000 -0.000074 -0.000085 -0.000109 16 H 0.000005 -0.000004 0.000003 0.003113 -0.000101 -0.000085 17 C -0.000022 0.001664 -0.000215 -0.006843 -0.000069 -0.000184 18 H -0.000099 0.003138 0.000148 -0.000130 -0.000004 -0.000001 19 H -0.000012 0.000148 0.000046 0.006118 0.000003 -0.000000 20 H 0.000003 -0.000099 -0.000012 -0.000017 0.000005 0.000003 21 H -0.000016 -0.000130 0.006118 0.007367 0.003118 -0.000074 13 14 15 16 17 18 1 C 0.001882 0.003002 -0.027455 -0.040419 0.375316 -0.028367 2 C -0.031974 -0.030602 0.364572 0.370916 -0.042457 0.004845 3 C 0.372813 0.372823 -0.030499 -0.034300 0.004776 -0.000194 4 C -0.030594 -0.031984 0.004341 0.001456 0.005490 0.000041 5 C 0.003007 0.001876 0.005658 -0.003679 -0.038922 -0.005040 6 C -0.000152 -0.000091 -0.000184 -0.000069 -0.001443 0.001664 7 H 0.000001 -0.000004 0.000003 0.000005 -0.000022 -0.000099 8 H 0.000003 0.000004 -0.000001 -0.000004 0.001664 0.003138 9 H -0.000007 0.000001 -0.000000 0.000003 -0.000215 0.000148 10 H -0.000086 0.000715 -0.000074 0.003113 -0.006843 -0.000130 11 H -0.009838 0.004625 -0.000085 -0.000101 -0.000069 -0.000004 12 H 0.003356 -0.008069 -0.000109 -0.000085 -0.000184 -0.000001 13 H 0.598901 -0.038913 -0.008071 0.004622 -0.000091 0.000004 14 H -0.038913 0.598911 0.003360 -0.009844 -0.000151 0.000003 15 H -0.008071 0.003360 0.601175 -0.038557 0.000887 -0.000171 16 H 0.004622 -0.009844 -0.038557 0.612466 -0.006777 0.000066 17 C -0.000091 -0.000151 0.000887 -0.006777 5.096363 0.369061 18 H 0.000004 0.000003 -0.000171 0.000066 0.369061 0.579827 19 H 0.000001 -0.000007 -0.000225 0.006360 0.371367 -0.031594 20 H -0.000004 0.000001 0.001989 -0.000192 0.370406 -0.032129 21 H 0.000711 -0.000086 -0.007030 0.006285 -0.046826 -0.003087 19 20 21 1 C -0.033484 -0.028396 0.370538 2 C -0.006511 -0.003920 -0.046079 3 C 0.000049 0.000002 0.000815 4 C 0.000132 -0.000191 -0.002908 5 C -0.006848 0.004605 -0.051104 6 C -0.000215 -0.000022 -0.006845 7 H -0.000012 0.000003 -0.000016 8 H 0.000148 -0.000099 -0.000130 9 H 0.000046 -0.000012 0.006118 10 H 0.006118 -0.000017 0.007367 11 H 0.000003 0.000005 0.003118 12 H -0.000000 0.000003 -0.000074 13 H 0.000001 -0.000004 0.000711 14 H -0.000007 0.000001 -0.000086 15 H -0.000225 0.001989 -0.007030 16 H 0.006360 -0.000192 0.006285 17 C 0.371367 0.370406 -0.046826 18 H -0.031594 -0.032129 -0.003087 19 H 0.583351 -0.031865 0.005906 20 H -0.031865 0.581981 -0.003146 21 H 0.005906 -0.003146 0.652477 Mulliken charges: 1 1 C -0.069379 2 C -0.269088 3 C -0.276260 4 C -0.269064 5 C -0.069399 6 C -0.451321 7 H 0.140997 8 H 0.142019 9 H 0.137280 10 H 0.113994 11 H 0.128725 12 H 0.130468 13 H 0.134426 14 H 0.134430 15 H 0.130476 16 H 0.128734 17 C -0.451331 18 H 0.142018 19 H 0.137281 20 H 0.140998 21 H 0.113996 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044617 2 C -0.009878 3 C -0.007404 4 C -0.009872 5 C 0.044595 6 C -0.031025 17 C -0.031033 APT charges: 1 1 C 0.101086 2 C 0.092391 3 C 0.103051 4 C 0.092408 5 C 0.101066 6 C 0.084620 7 H -0.035134 8 H -0.031210 9 H -0.028847 10 H -0.073634 11 H -0.050319 12 H -0.054708 13 H -0.055767 14 H -0.055762 15 H -0.054712 16 H -0.050317 17 C 0.084622 18 H -0.031209 19 H -0.028850 20 H -0.035134 21 H -0.073639 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027447 2 C -0.012639 3 C -0.008479 4 C -0.012620 5 C 0.027432 6 C -0.010571 17 C -0.010571 Electronic spatial extent (au): = 863.1886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0183 Y= -0.0000 Z= -0.0000 Tot= 0.0183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0578 YY= -46.9039 ZZ= -45.6956 XY= -0.0000 XZ= -0.0001 YZ= 0.2701 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5054 YY= -0.3515 ZZ= 0.8568 XY= -0.0000 XZ= -0.0001 YZ= 0.2701 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6585 YYY= -0.0008 ZZZ= -0.0001 XYY= -0.8341 XXY= 0.0000 XXZ= 0.0009 XZZ= -1.2096 YZZ= 0.0004 YYZ= -0.0006 XYZ= -0.1367 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.4786 YYYY= -509.4750 ZZZZ= -106.6408 XXXY= 0.0013 XXXZ= -0.0051 YYYX= 0.0001 YYYZ= 6.4580 ZZZX= 0.0015 ZZZY= -1.7824 XXYY= -186.8721 XXZZ= -111.9743 YYZZ= -100.9164 XXYZ= 1.7573 YYXZ= 0.0008 ZZXY= -0.0011 N-N= 3.266787345918D+02 E-N=-1.288839073431D+03 KE= 2.723872814427D+02 Exact polarizability: 75.848 0.000 74.777 0.000 0.268 63.795 Approx polarizability: 95.340 0.000 95.962 0.000 0.001 98.038 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -14.5146 -10.0490 -2.8348 -0.0006 -0.0001 0.0004 Low frequencies --- 44.5035 135.2270 226.1472 Diagonal vibrational polarizability: 0.6147207 0.7877811 0.9336253 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 44.4106 135.2260 226.1466 Red. masses -- 1.6231 2.1690 1.0460 Frc consts -- 0.0019 0.0234 0.0315 IR Inten -- 0.0002 0.0129 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 -0.04 0.00 -0.00 -0.00 -0.00 -0.03 2 6 0.01 -0.01 -0.11 0.00 -0.00 -0.16 -0.01 -0.00 -0.01 3 6 -0.00 0.01 0.16 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 4 6 -0.01 -0.01 -0.11 0.00 0.00 0.16 0.01 -0.00 -0.01 5 6 0.02 0.01 -0.02 -0.04 -0.00 0.00 0.00 -0.00 -0.03 6 6 -0.01 0.00 0.04 0.04 0.03 -0.15 -0.01 0.01 0.03 7 1 0.01 0.01 0.03 -0.03 0.01 -0.11 -0.22 -0.14 0.36 8 1 0.01 0.00 0.09 -0.01 0.03 -0.33 -0.01 -0.19 -0.31 9 1 -0.07 -0.00 0.04 0.23 0.05 -0.15 0.20 0.36 0.08 10 1 0.08 0.02 -0.01 -0.17 0.00 -0.00 0.01 -0.04 -0.03 11 1 -0.02 -0.24 -0.21 0.07 0.18 0.24 0.02 0.00 -0.01 12 1 -0.02 0.15 -0.28 -0.02 -0.12 0.31 0.00 -0.01 -0.00 13 1 0.30 0.02 0.39 -0.01 0.12 0.00 0.01 -0.01 0.01 14 1 -0.30 0.02 0.39 -0.01 -0.12 -0.00 -0.01 -0.01 0.01 15 1 0.02 0.15 -0.28 -0.02 0.12 -0.31 -0.00 -0.01 -0.00 16 1 0.02 -0.24 -0.22 0.07 -0.18 -0.24 -0.02 0.00 -0.01 17 6 0.01 0.00 0.04 0.04 -0.03 0.15 0.01 0.01 0.03 18 1 -0.01 0.00 0.10 -0.01 -0.03 0.33 0.01 -0.19 -0.30 19 1 0.07 -0.00 0.04 0.23 -0.05 0.14 -0.20 0.36 0.08 20 1 -0.01 0.01 0.03 -0.03 -0.01 0.11 0.21 -0.14 0.36 21 1 -0.09 0.02 -0.01 -0.17 -0.00 0.00 -0.01 -0.04 -0.03 4 5 6 A A A Frequencies -- 235.8350 252.0354 328.5440 Red. masses -- 1.0644 2.3416 2.0589 Frc consts -- 0.0349 0.0876 0.1309 IR Inten -- 0.0048 0.0005 0.0951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.05 -0.01 0.00 -0.02 0.06 0.18 2 6 0.01 -0.00 -0.04 -0.04 0.02 0.03 -0.00 -0.00 -0.04 3 6 0.00 -0.00 -0.00 -0.04 0.00 -0.00 0.00 -0.00 -0.05 4 6 0.01 0.00 0.04 -0.04 -0.02 -0.03 0.00 -0.00 -0.04 5 6 0.00 -0.00 0.01 -0.05 0.01 -0.00 0.02 0.06 0.18 6 6 -0.01 -0.02 -0.00 0.09 0.21 0.02 0.03 -0.04 -0.07 7 1 0.19 0.11 -0.32 0.36 0.21 -0.01 -0.18 0.00 -0.13 8 1 0.01 0.14 0.35 0.01 0.45 0.09 0.01 -0.13 -0.28 9 1 -0.24 -0.35 -0.06 0.07 0.19 0.02 0.28 -0.13 -0.08 10 1 -0.01 -0.01 0.00 -0.05 0.03 -0.00 0.03 0.20 0.20 11 1 0.03 0.06 0.07 -0.06 -0.06 -0.05 -0.16 -0.15 -0.10 12 1 -0.00 -0.03 0.09 -0.05 0.02 -0.06 0.12 0.09 -0.20 13 1 0.00 0.03 0.00 -0.04 -0.02 -0.00 0.00 0.00 -0.04 14 1 0.00 -0.03 -0.00 -0.04 0.02 0.00 -0.00 0.00 -0.04 15 1 -0.00 0.03 -0.09 -0.05 -0.02 0.06 -0.12 0.09 -0.20 16 1 0.03 -0.06 -0.07 -0.06 0.06 0.05 0.16 -0.15 -0.10 17 6 -0.01 0.02 0.00 0.09 -0.21 -0.02 -0.03 -0.04 -0.07 18 1 0.01 -0.14 -0.35 0.01 -0.45 -0.09 -0.01 -0.13 -0.28 19 1 -0.25 0.35 0.06 0.07 -0.19 -0.02 -0.28 -0.13 -0.08 20 1 0.19 -0.11 0.32 0.36 -0.21 0.01 0.18 0.00 -0.13 21 1 -0.01 0.01 -0.00 -0.05 -0.03 0.00 -0.03 0.20 0.20 7 8 9 A A A Frequencies -- 358.1597 493.0553 521.7057 Red. masses -- 2.3276 2.3038 3.3467 Frc consts -- 0.1759 0.3300 0.5367 IR Inten -- 0.1247 0.0035 0.6436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.13 -0.02 0.00 0.09 -0.12 -0.14 -0.03 -0.04 2 6 -0.13 0.01 0.01 -0.10 0.05 0.00 -0.10 0.13 -0.01 3 6 -0.00 -0.12 0.02 -0.07 -0.00 0.00 -0.00 0.11 0.02 4 6 0.13 0.01 0.01 -0.10 -0.05 -0.00 0.10 0.13 -0.01 5 6 0.03 0.13 -0.02 0.00 -0.09 0.12 0.14 -0.03 -0.04 6 6 -0.13 -0.04 -0.00 0.12 -0.10 -0.00 0.17 -0.14 0.02 7 1 -0.33 0.00 -0.06 0.12 -0.04 -0.12 0.07 -0.11 -0.02 8 1 -0.01 -0.26 0.10 0.05 0.01 -0.12 0.20 -0.23 0.03 9 1 -0.27 -0.11 -0.01 0.31 -0.24 -0.02 0.15 -0.19 0.01 10 1 0.05 0.14 -0.02 -0.00 -0.22 0.10 0.26 -0.07 -0.04 11 1 0.24 0.05 0.03 -0.28 -0.22 -0.08 0.17 0.27 0.05 12 1 0.20 -0.06 0.06 -0.05 0.10 -0.18 -0.01 0.04 0.14 13 1 -0.00 -0.19 0.01 -0.07 0.00 -0.00 0.11 0.04 0.10 14 1 0.00 -0.19 0.01 -0.07 -0.00 0.00 -0.11 0.04 0.10 15 1 -0.20 -0.06 0.06 -0.05 -0.10 0.18 0.01 0.04 0.14 16 1 -0.24 0.05 0.03 -0.28 0.22 0.08 -0.17 0.27 0.05 17 6 0.13 -0.04 -0.00 0.12 0.10 0.00 -0.17 -0.14 0.02 18 1 0.01 -0.26 0.10 0.05 -0.01 0.12 -0.20 -0.23 0.03 19 1 0.27 -0.11 -0.01 0.31 0.24 0.02 -0.15 -0.19 0.01 20 1 0.33 0.00 -0.06 0.12 0.04 0.12 -0.07 -0.11 -0.02 21 1 -0.05 0.14 -0.02 -0.00 0.22 -0.10 -0.26 -0.07 -0.04 10 11 12 A A A Frequencies -- 623.5962 774.7418 778.1429 Red. masses -- 3.1126 1.1825 2.4417 Frc consts -- 0.7132 0.4182 0.8711 IR Inten -- 0.4133 0.9659 0.0065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.06 -0.02 0.02 -0.03 -0.04 0.10 0.15 2 6 0.06 0.17 -0.04 -0.00 0.01 0.04 -0.05 0.12 0.03 3 6 0.28 0.00 0.00 0.00 0.01 0.08 0.06 -0.00 -0.00 4 6 0.06 -0.17 0.05 0.00 0.00 0.04 -0.05 -0.12 -0.03 5 6 -0.09 -0.03 0.06 0.02 0.02 -0.04 -0.04 -0.10 -0.15 6 6 -0.09 0.04 -0.02 0.03 -0.01 0.00 0.06 -0.08 -0.01 7 1 -0.12 0.07 -0.06 -0.01 -0.02 0.02 0.29 -0.21 0.21 8 1 -0.10 0.05 -0.03 0.07 -0.08 0.05 0.06 -0.00 0.12 9 1 -0.06 -0.02 -0.02 -0.05 0.00 0.00 -0.11 0.16 0.02 10 1 -0.20 -0.09 0.05 -0.01 -0.03 -0.04 -0.05 0.03 -0.13 11 1 -0.06 -0.42 -0.07 0.01 -0.30 -0.10 0.11 0.08 0.06 12 1 0.05 0.06 -0.21 -0.08 0.24 -0.19 -0.28 -0.23 0.19 13 1 0.26 0.11 -0.01 -0.45 -0.01 -0.25 0.05 -0.03 -0.00 14 1 0.26 -0.11 0.01 0.45 -0.01 -0.25 0.03 0.04 0.01 15 1 0.05 -0.06 0.21 0.07 0.25 -0.20 -0.28 0.22 -0.18 16 1 -0.06 0.42 0.07 -0.01 -0.30 -0.11 0.11 -0.07 -0.06 17 6 -0.09 -0.04 0.02 -0.03 -0.01 0.00 0.06 0.08 0.01 18 1 -0.10 -0.05 0.03 -0.07 -0.08 0.05 0.07 0.01 -0.12 19 1 -0.06 0.02 0.02 0.05 -0.00 0.00 -0.11 -0.16 -0.02 20 1 -0.12 -0.07 0.06 0.01 -0.01 0.01 0.29 0.21 -0.21 21 1 -0.20 0.09 -0.05 0.01 -0.03 -0.04 -0.05 -0.03 0.13 13 14 15 A A A Frequencies -- 877.5147 893.4855 907.4951 Red. masses -- 1.5616 2.0496 2.1959 Frc consts -- 0.7085 0.9640 1.0655 IR Inten -- 0.4544 0.4711 0.3241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.04 0.06 -0.09 0.03 -0.01 0.03 0.03 2 6 0.01 -0.04 0.09 -0.12 0.11 -0.02 -0.05 -0.18 -0.05 3 6 0.10 -0.00 0.00 -0.00 -0.02 0.02 0.16 0.00 0.00 4 6 0.01 0.04 -0.09 0.12 0.11 -0.02 -0.05 0.18 0.05 5 6 -0.05 -0.06 0.04 -0.06 -0.09 0.03 -0.01 -0.03 -0.03 6 6 -0.04 -0.01 0.03 -0.08 -0.02 0.00 -0.00 -0.04 -0.02 7 1 0.04 0.05 -0.10 0.21 -0.04 -0.01 0.22 -0.12 0.11 8 1 -0.18 0.20 -0.18 -0.28 0.35 -0.15 -0.06 0.12 0.03 9 1 0.25 -0.12 0.01 0.17 0.03 0.01 -0.05 0.13 0.00 10 1 0.14 -0.13 0.04 0.02 -0.14 0.03 -0.10 -0.01 -0.03 11 1 0.05 0.34 0.05 0.11 -0.03 -0.08 -0.14 -0.06 -0.07 12 1 -0.05 -0.16 0.17 0.15 0.19 -0.11 -0.24 0.42 -0.13 13 1 0.10 -0.23 -0.01 -0.07 -0.21 -0.04 0.16 0.14 -0.01 14 1 0.10 0.23 0.01 0.07 -0.21 -0.04 0.16 -0.14 0.01 15 1 -0.05 0.16 -0.17 -0.15 0.19 -0.11 -0.24 -0.42 0.13 16 1 0.05 -0.34 -0.05 -0.11 -0.02 -0.08 -0.14 0.06 0.07 17 6 -0.04 0.01 -0.03 0.08 -0.02 0.00 -0.00 0.04 0.02 18 1 -0.18 -0.19 0.18 0.28 0.35 -0.15 -0.05 -0.12 -0.03 19 1 0.25 0.12 -0.01 -0.17 0.03 0.01 -0.05 -0.13 -0.00 20 1 0.04 -0.05 0.10 -0.21 -0.04 -0.01 0.22 0.12 -0.11 21 1 0.14 0.13 -0.04 -0.02 -0.14 0.03 -0.10 0.01 0.03 16 17 18 A A A Frequencies -- 964.0272 975.3764 1001.4295 Red. masses -- 1.2763 1.6866 1.5170 Frc consts -- 0.6989 0.9454 0.8963 IR Inten -- 0.6204 1.0319 2.6783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.03 -0.05 -0.00 0.04 0.04 0.02 2 6 0.05 -0.02 -0.05 -0.11 0.01 0.01 0.06 0.04 -0.05 3 6 0.00 -0.02 0.07 0.13 0.00 -0.00 -0.00 -0.10 0.05 4 6 -0.05 -0.02 -0.05 -0.11 -0.01 -0.01 -0.06 0.04 -0.05 5 6 0.03 0.00 -0.01 0.03 0.05 0.00 -0.04 0.04 0.02 6 6 -0.04 0.03 0.04 0.05 0.06 0.02 0.02 -0.07 -0.02 7 1 -0.13 0.15 -0.18 -0.33 0.15 -0.10 0.27 -0.18 0.17 8 1 -0.11 0.07 -0.18 0.19 -0.28 0.03 -0.01 0.09 0.08 9 1 0.24 -0.19 0.01 -0.03 -0.14 -0.01 -0.05 0.16 0.01 10 1 0.34 -0.05 0.00 0.10 0.07 0.01 0.03 0.42 0.07 11 1 0.18 0.10 0.00 -0.11 0.12 0.05 0.15 0.14 -0.01 12 1 -0.23 -0.10 0.13 -0.35 -0.02 0.11 -0.18 -0.05 0.10 13 1 -0.18 0.01 -0.07 0.11 -0.02 -0.01 -0.13 -0.13 -0.04 14 1 0.18 0.01 -0.07 0.11 0.02 0.02 0.13 -0.13 -0.04 15 1 0.23 -0.10 0.13 -0.35 0.02 -0.11 0.18 -0.05 0.10 16 1 -0.18 0.10 0.00 -0.11 -0.12 -0.05 -0.15 0.14 -0.01 17 6 0.04 0.03 0.04 0.05 -0.06 -0.02 -0.02 -0.07 -0.02 18 1 0.11 0.07 -0.18 0.19 0.28 -0.03 0.01 0.09 0.08 19 1 -0.24 -0.19 0.01 -0.03 0.14 0.01 0.05 0.16 0.01 20 1 0.13 0.15 -0.18 -0.33 -0.15 0.10 -0.27 -0.18 0.17 21 1 -0.34 -0.05 0.00 0.10 -0.07 -0.01 -0.03 0.42 0.07 19 20 21 A A A Frequencies -- 1029.8470 1049.6162 1101.2730 Red. masses -- 2.2976 1.2146 2.5411 Frc consts -- 1.4357 0.7884 1.8158 IR Inten -- 1.7425 0.6280 0.1158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.04 0.04 0.01 0.05 0.19 0.10 -0.03 2 6 -0.10 -0.12 -0.03 -0.01 0.03 -0.02 -0.05 0.04 -0.01 3 6 -0.00 0.22 0.04 -0.03 -0.00 -0.00 -0.01 0.00 0.00 4 6 0.10 -0.12 -0.03 -0.01 -0.02 0.02 -0.05 -0.04 0.01 5 6 0.03 -0.04 0.04 0.04 -0.01 -0.05 0.19 -0.10 0.03 6 6 -0.04 -0.00 -0.04 -0.04 0.00 0.04 -0.10 0.06 -0.09 7 1 0.11 -0.08 0.09 0.01 0.07 -0.10 0.02 -0.02 0.05 8 1 -0.08 0.11 0.03 -0.14 0.12 -0.15 -0.10 0.14 0.02 9 1 -0.12 0.17 -0.02 0.19 -0.10 0.02 -0.25 0.26 -0.06 10 1 0.12 0.27 0.09 0.33 -0.00 -0.03 0.23 -0.25 0.01 11 1 0.24 -0.03 0.01 0.25 -0.18 -0.05 -0.32 0.05 0.06 12 1 0.04 -0.19 0.07 -0.23 0.09 0.00 -0.06 -0.06 0.04 13 1 -0.15 0.37 -0.07 -0.03 0.32 0.01 -0.02 -0.16 -0.01 14 1 0.15 0.36 -0.07 -0.03 -0.32 -0.00 -0.02 0.16 0.01 15 1 -0.04 -0.19 0.06 -0.23 -0.09 -0.00 -0.05 0.07 -0.04 16 1 -0.24 -0.03 0.01 0.25 0.18 0.05 -0.32 -0.05 -0.06 17 6 0.04 -0.00 -0.04 -0.04 -0.00 -0.04 -0.10 -0.06 0.09 18 1 0.08 0.11 0.03 -0.14 -0.12 0.15 -0.10 -0.14 -0.02 19 1 0.12 0.17 -0.02 0.19 0.10 -0.02 -0.25 -0.26 0.06 20 1 -0.11 -0.08 0.09 0.01 -0.07 0.10 0.02 0.02 -0.05 21 1 -0.11 0.27 0.09 0.33 0.00 0.03 0.23 0.25 -0.01 22 23 24 A A A Frequencies -- 1108.1972 1172.7638 1177.6585 Red. masses -- 2.0577 1.9860 2.0384 Frc consts -- 1.4889 1.6094 1.6656 IR Inten -- 0.7714 0.5649 0.3987 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.13 -0.07 -0.04 0.15 0.04 -0.13 0.05 -0.04 2 6 0.00 -0.05 0.01 0.08 -0.05 0.02 0.03 -0.02 0.10 3 6 0.00 0.03 0.00 -0.07 0.00 -0.00 0.00 -0.04 -0.09 4 6 -0.00 -0.05 0.01 0.08 0.05 -0.02 -0.03 -0.02 0.10 5 6 -0.10 0.13 -0.07 -0.04 -0.15 -0.04 0.13 0.05 -0.04 6 6 0.02 -0.09 0.08 0.03 0.07 -0.00 -0.07 -0.05 -0.02 7 1 0.21 -0.05 -0.04 -0.28 0.12 -0.05 0.24 -0.09 0.02 8 1 -0.09 0.10 -0.10 0.15 -0.22 0.02 -0.20 0.25 -0.05 9 1 0.34 -0.17 0.07 -0.15 -0.09 -0.03 0.07 0.15 0.01 10 1 -0.15 -0.07 -0.10 -0.10 -0.40 -0.07 0.34 0.04 -0.03 11 1 0.10 -0.06 -0.00 0.14 -0.04 -0.06 -0.17 -0.18 0.03 12 1 0.31 -0.12 -0.05 -0.18 0.15 -0.01 -0.07 0.14 -0.05 13 1 -0.01 0.24 -0.01 -0.06 -0.01 0.01 0.19 0.09 0.06 14 1 0.01 0.24 -0.01 -0.06 0.01 -0.01 -0.19 0.09 0.06 15 1 -0.31 -0.12 -0.05 -0.18 -0.15 0.01 0.07 0.14 -0.05 16 1 -0.10 -0.06 -0.00 0.14 0.04 0.06 0.17 -0.18 0.03 17 6 -0.02 -0.09 0.08 0.03 -0.07 0.00 0.07 -0.05 -0.02 18 1 0.09 0.10 -0.10 0.15 0.22 -0.02 0.20 0.25 -0.05 19 1 -0.34 -0.17 0.07 -0.15 0.09 0.03 -0.07 0.15 0.01 20 1 -0.21 -0.05 -0.04 -0.28 -0.12 0.05 -0.24 -0.09 0.02 21 1 0.15 -0.07 -0.10 -0.10 0.40 0.07 -0.34 0.04 -0.03 25 26 27 A A A Frequencies -- 1222.1132 1247.4710 1289.3931 Red. masses -- 1.3817 1.6347 1.1791 Frc consts -- 1.2159 1.4988 1.1550 IR Inten -- 0.1229 0.0462 0.1105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 0.02 0.02 -0.01 0.13 0.00 0.02 0.06 2 6 0.05 0.03 -0.03 0.01 0.01 -0.08 -0.04 -0.01 0.03 3 6 0.00 -0.06 0.10 0.00 0.00 0.00 0.03 -0.00 -0.00 4 6 -0.05 0.03 -0.03 0.01 -0.01 0.08 -0.04 0.01 -0.03 5 6 0.06 -0.00 0.02 0.02 0.01 -0.13 0.00 -0.02 -0.06 6 6 -0.01 -0.00 -0.04 -0.02 0.00 0.07 0.00 0.01 0.02 7 1 0.04 -0.04 0.04 -0.01 0.09 -0.12 -0.02 0.04 -0.04 8 1 -0.01 0.04 0.04 -0.07 0.01 -0.13 0.01 -0.04 -0.04 9 1 -0.09 0.10 -0.02 0.20 -0.16 0.04 0.02 -0.06 0.00 10 1 0.08 -0.24 -0.01 -0.11 -0.04 -0.14 -0.02 -0.16 -0.08 11 1 -0.21 0.17 0.03 -0.29 -0.09 0.04 -0.21 0.13 0.02 12 1 0.46 -0.19 -0.02 0.10 0.08 -0.07 0.40 -0.15 -0.05 13 1 -0.19 0.19 -0.04 -0.01 -0.46 -0.01 0.04 0.44 0.00 14 1 0.19 0.19 -0.04 -0.01 0.46 0.01 0.03 -0.44 -0.00 15 1 -0.46 -0.19 -0.02 0.10 -0.08 0.07 0.40 0.15 0.05 16 1 0.21 0.17 0.03 -0.29 0.09 -0.04 -0.22 -0.13 -0.03 17 6 0.01 -0.00 -0.04 -0.02 -0.00 -0.07 0.00 -0.01 -0.02 18 1 0.01 0.04 0.04 -0.07 -0.01 0.13 0.01 0.04 0.04 19 1 0.09 0.10 -0.02 0.20 0.16 -0.04 0.02 0.06 -0.00 20 1 -0.04 -0.04 0.04 -0.01 -0.09 0.12 -0.02 -0.04 0.04 21 1 -0.08 -0.24 -0.01 -0.11 0.04 0.14 -0.02 0.17 0.08 28 29 30 A A A Frequencies -- 1295.8556 1336.9828 1340.5361 Red. masses -- 1.3893 1.2347 1.3134 Frc consts -- 1.3745 1.3004 1.3907 IR Inten -- 0.2659 3.0320 1.9469 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 -0.02 -0.01 -0.04 -0.06 -0.04 0.01 0.01 2 6 0.07 0.04 0.05 -0.01 -0.01 0.01 -0.08 -0.03 -0.05 3 6 -0.00 -0.02 -0.05 0.00 0.06 0.04 0.04 0.00 -0.00 4 6 -0.07 0.04 0.05 0.01 -0.01 0.01 -0.08 0.03 0.05 5 6 -0.04 -0.06 -0.02 0.01 -0.04 -0.06 -0.04 -0.01 -0.01 6 6 0.02 0.03 -0.00 -0.00 0.00 0.04 0.01 0.01 -0.03 7 1 -0.08 0.03 -0.00 -0.03 0.07 -0.08 0.00 -0.03 0.06 8 1 0.06 -0.08 -0.00 -0.04 0.00 -0.11 0.07 -0.08 0.06 9 1 -0.05 -0.04 -0.01 0.05 -0.07 0.02 -0.06 0.00 -0.03 10 1 0.28 0.24 0.04 0.01 0.44 -0.00 0.38 -0.12 0.00 11 1 0.37 -0.18 -0.06 -0.38 0.09 0.06 0.32 -0.13 -0.03 12 1 0.35 -0.01 -0.09 0.19 -0.05 -0.03 0.34 -0.03 -0.08 13 1 0.08 0.10 0.02 -0.06 -0.25 -0.00 0.04 -0.24 -0.01 14 1 -0.08 0.10 0.02 0.06 -0.25 -0.00 0.04 0.24 0.01 15 1 -0.36 -0.01 -0.09 -0.18 -0.05 -0.03 0.34 0.03 0.08 16 1 -0.37 -0.18 -0.06 0.39 0.09 0.06 0.32 0.13 0.03 17 6 -0.02 0.03 -0.00 0.00 0.00 0.04 0.01 -0.01 0.03 18 1 -0.06 -0.08 -0.00 0.04 0.00 -0.11 0.07 0.08 -0.05 19 1 0.05 -0.04 -0.01 -0.05 -0.07 0.02 -0.06 0.00 0.03 20 1 0.08 0.03 -0.00 0.03 0.07 -0.09 0.00 0.03 -0.06 21 1 -0.28 0.24 0.04 -0.00 0.44 -0.00 0.38 0.11 -0.00 31 32 33 A A A Frequencies -- 1342.5373 1361.0512 1392.4588 Red. masses -- 1.3989 1.2757 1.5139 Frc consts -- 1.4855 1.3924 1.7295 IR Inten -- 2.2302 1.3419 0.0139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.02 -0.06 0.06 0.01 -0.13 -0.02 0.01 2 6 -0.05 0.03 -0.00 0.06 0.00 -0.02 0.07 0.01 -0.01 3 6 0.00 -0.15 -0.00 -0.02 0.00 0.00 0.00 0.04 -0.01 4 6 0.05 0.03 -0.00 0.06 -0.00 0.02 -0.07 0.01 -0.01 5 6 0.02 -0.04 -0.02 -0.06 -0.06 -0.01 0.13 -0.02 0.01 6 6 0.00 0.01 0.03 0.01 0.01 -0.01 -0.02 -0.01 0.03 7 1 -0.07 0.06 -0.06 -0.03 -0.02 0.06 -0.02 0.06 -0.10 8 1 -0.03 0.01 -0.07 0.03 -0.04 -0.01 -0.09 0.10 -0.06 9 1 0.01 -0.05 0.02 -0.06 -0.06 -0.02 0.04 0.05 0.03 10 1 -0.21 0.25 0.01 0.42 0.39 0.09 -0.54 0.06 -0.02 11 1 -0.09 0.04 -0.00 -0.35 0.04 0.05 0.32 -0.07 -0.05 12 1 -0.12 0.10 0.00 0.01 0.05 -0.01 0.09 -0.07 0.00 13 1 -0.01 0.57 -0.00 0.00 0.04 0.02 0.01 -0.13 -0.00 14 1 0.01 0.57 -0.00 0.00 -0.04 -0.02 -0.01 -0.13 -0.00 15 1 0.13 0.10 0.00 0.01 -0.05 0.01 -0.09 -0.07 0.00 16 1 0.09 0.04 -0.00 -0.35 -0.04 -0.05 -0.32 -0.07 -0.05 17 6 -0.00 0.01 0.03 0.01 -0.01 0.01 0.02 -0.01 0.03 18 1 0.03 0.01 -0.07 0.03 0.04 0.01 0.09 0.10 -0.06 19 1 -0.01 -0.05 0.02 -0.06 0.06 0.02 -0.04 0.05 0.03 20 1 0.07 0.06 -0.06 -0.03 0.02 -0.06 0.02 0.06 -0.10 21 1 0.21 0.25 0.01 0.42 -0.39 -0.09 0.54 0.06 -0.02 34 35 36 A A A Frequencies -- 1413.7428 1435.5359 1441.7213 Red. masses -- 1.5333 1.2725 1.2410 Frc consts -- 1.8056 1.5450 1.5198 IR Inten -- 0.7575 3.6398 1.1387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 0.01 0.03 0.02 -0.00 0.01 0.01 -0.01 2 6 0.05 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 4 6 0.05 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 5 6 -0.06 0.12 -0.01 -0.03 0.02 -0.00 0.01 -0.01 0.01 6 6 0.01 -0.03 -0.03 0.08 -0.06 0.02 -0.08 0.06 -0.03 7 1 0.06 -0.06 0.04 -0.36 0.08 -0.17 0.31 -0.11 0.22 8 1 0.03 0.01 0.10 -0.15 0.35 -0.13 0.15 -0.31 0.18 9 1 0.02 0.09 -0.01 -0.32 0.24 0.05 0.33 -0.25 -0.06 10 1 0.29 -0.51 -0.08 0.07 -0.04 -0.00 -0.04 0.00 0.01 11 1 -0.21 0.10 0.06 -0.01 -0.02 -0.00 0.00 0.02 0.00 12 1 -0.16 0.09 -0.03 -0.01 -0.01 0.01 -0.03 0.01 -0.00 13 1 -0.00 0.02 0.01 0.01 -0.02 0.00 -0.00 0.02 0.00 14 1 -0.00 -0.02 -0.01 -0.01 -0.02 0.00 -0.00 -0.02 -0.00 15 1 -0.16 -0.09 0.03 0.01 -0.01 0.01 -0.03 -0.01 0.00 16 1 -0.21 -0.10 -0.06 0.01 -0.02 -0.00 0.00 -0.02 -0.00 17 6 0.01 0.03 0.03 -0.08 -0.06 0.02 -0.08 -0.06 0.03 18 1 0.03 -0.01 -0.10 0.15 0.35 -0.13 0.15 0.31 -0.18 19 1 0.02 -0.09 0.01 0.32 0.24 0.05 0.33 0.25 0.06 20 1 0.06 0.06 -0.04 0.36 0.08 -0.18 0.31 0.11 -0.22 21 1 0.29 0.51 0.08 -0.07 -0.04 -0.00 -0.04 -0.00 -0.01 37 38 39 A A A Frequencies -- 1517.4240 1522.0525 1525.7799 Red. masses -- 1.0761 1.0727 1.0599 Frc consts -- 1.4599 1.4642 1.4537 IR Inten -- 0.1159 1.0066 0.8576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.03 -0.01 2 6 0.01 -0.04 0.01 0.01 -0.04 0.01 0.00 -0.00 0.00 3 6 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 4 6 0.01 0.04 -0.01 -0.01 -0.04 0.01 0.00 0.00 -0.00 5 6 -0.01 0.01 -0.00 0.01 -0.00 -0.01 0.01 0.03 0.01 6 6 -0.01 -0.01 -0.00 0.01 0.01 -0.02 0.02 0.03 0.01 7 1 0.03 0.04 -0.10 -0.20 -0.10 0.23 0.10 -0.13 0.28 8 1 0.03 -0.05 0.07 -0.04 0.21 0.13 -0.09 0.04 -0.34 9 1 0.07 0.11 0.02 0.08 -0.19 -0.04 -0.32 -0.36 -0.06 10 1 0.02 -0.02 -0.00 -0.02 0.02 -0.01 -0.02 -0.06 -0.01 11 1 -0.11 -0.30 -0.15 0.11 0.33 0.16 -0.02 -0.07 -0.03 12 1 -0.02 -0.22 0.27 0.03 0.23 -0.30 -0.03 -0.05 0.07 13 1 0.36 -0.01 0.28 -0.00 -0.01 0.00 0.10 -0.01 0.08 14 1 0.36 0.01 -0.28 0.00 -0.01 0.00 0.10 0.01 -0.08 15 1 -0.02 0.22 -0.27 -0.03 0.23 -0.30 -0.03 0.05 -0.07 16 1 -0.11 0.30 0.15 -0.11 0.33 0.16 -0.02 0.07 0.03 17 6 -0.01 0.01 0.00 -0.01 0.01 -0.02 0.02 -0.03 -0.01 18 1 0.03 0.05 -0.06 0.04 0.21 0.13 -0.09 -0.04 0.34 19 1 0.07 -0.11 -0.02 -0.08 -0.19 -0.04 -0.32 0.36 0.06 20 1 0.03 -0.04 0.10 0.20 -0.09 0.23 0.10 0.13 -0.28 21 1 0.02 0.02 0.00 0.02 0.02 -0.01 -0.02 0.06 0.01 40 41 42 A A A Frequencies -- 1526.6779 1530.4258 1536.0682 Red. masses -- 1.0508 1.0536 1.0452 Frc consts -- 1.4430 1.4539 1.4531 IR Inten -- 3.8259 11.7424 2.0612 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.02 2 6 0.00 -0.02 0.00 -0.01 0.03 -0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 4 6 -0.00 -0.02 0.00 0.01 0.03 -0.00 0.00 -0.00 -0.00 5 6 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.02 6 6 -0.02 -0.03 0.00 -0.00 -0.01 -0.03 -0.02 0.00 0.03 7 1 0.02 0.15 -0.34 -0.28 -0.03 0.08 0.36 0.11 -0.27 8 1 0.10 -0.13 0.22 0.02 0.19 0.39 0.05 -0.34 -0.29 9 1 0.22 0.39 0.07 0.32 0.02 -0.01 -0.18 0.18 0.04 10 1 0.03 0.00 0.01 -0.01 0.05 -0.01 0.03 -0.01 0.02 11 1 0.06 0.18 0.08 -0.09 -0.20 -0.10 0.01 0.00 0.00 12 1 0.01 0.12 -0.15 -0.00 -0.15 0.18 -0.02 0.01 0.00 13 1 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.08 -0.00 -0.06 14 1 0.00 0.01 0.00 0.00 0.01 -0.00 -0.08 0.00 0.06 15 1 -0.01 0.12 -0.15 0.00 -0.15 0.18 -0.02 -0.01 -0.00 16 1 -0.06 0.17 0.08 0.09 -0.20 -0.10 0.01 -0.00 -0.00 17 6 0.02 -0.03 0.00 0.00 -0.01 -0.03 -0.02 -0.00 -0.03 18 1 -0.10 -0.13 0.22 -0.02 0.19 0.39 0.05 0.34 0.29 19 1 -0.22 0.39 0.07 -0.32 0.02 -0.01 -0.18 -0.18 -0.04 20 1 -0.02 0.15 -0.34 0.28 -0.03 0.08 0.36 -0.11 0.27 21 1 -0.03 0.00 0.01 0.01 0.05 -0.01 0.03 0.01 -0.02 43 44 45 A A A Frequencies -- 1546.3734 2985.1330 2998.7121 Red. masses -- 1.1005 1.0805 1.0848 Frc consts -- 1.5504 5.6728 5.7476 IR Inten -- 0.9679 0.2511 33.3194 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 0.00 -0.01 0.06 -0.00 0.01 -0.06 2 6 -0.01 0.04 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 3 6 -0.06 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.01 -0.04 0.01 0.00 0.00 0.01 0.00 -0.00 0.01 5 6 0.01 -0.01 0.00 0.00 0.01 -0.06 0.00 0.01 -0.06 6 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 7 1 0.03 0.02 -0.05 -0.01 -0.03 -0.02 -0.00 -0.02 -0.00 8 1 0.00 -0.03 -0.03 0.03 0.02 -0.01 0.01 0.01 -0.00 9 1 -0.01 0.03 0.01 -0.00 0.01 -0.02 0.00 0.01 -0.09 10 1 -0.02 0.03 0.00 -0.04 -0.10 0.69 -0.04 -0.09 0.67 11 1 0.11 0.28 0.14 -0.00 0.02 -0.04 -0.01 0.06 -0.14 12 1 0.01 0.20 -0.26 -0.01 -0.03 -0.03 -0.00 -0.02 -0.01 13 1 0.40 -0.01 0.32 -0.00 -0.00 0.01 -0.01 -0.00 0.01 14 1 0.40 0.01 -0.32 -0.00 0.00 -0.01 0.01 -0.00 0.01 15 1 0.01 -0.21 0.26 -0.01 0.03 0.03 0.00 -0.02 -0.01 16 1 0.11 -0.28 -0.14 -0.00 -0.02 0.04 0.01 0.06 -0.14 17 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 18 1 0.00 0.03 0.03 0.03 -0.02 0.01 -0.01 0.01 -0.00 19 1 -0.01 -0.03 -0.01 -0.00 -0.01 0.02 -0.00 0.01 -0.09 20 1 0.03 -0.02 0.05 -0.01 0.03 0.02 0.00 -0.02 -0.00 21 1 -0.02 -0.03 -0.00 -0.04 0.10 -0.69 0.04 -0.09 0.67 46 47 48 A A A Frequencies -- 3033.6773 3034.5590 3038.7724 Red. masses -- 1.0453 1.0514 1.0575 Frc consts -- 5.6681 5.7041 5.7535 IR Inten -- 0.1181 11.9343 109.9536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 2 6 0.00 -0.02 0.02 -0.00 0.03 -0.02 -0.00 0.03 -0.03 3 6 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 4 6 -0.00 -0.02 0.02 -0.00 -0.03 0.02 0.00 0.03 -0.03 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 6 6 -0.02 0.02 -0.02 -0.01 0.02 -0.01 -0.02 0.01 -0.01 7 1 -0.03 -0.28 -0.14 -0.03 -0.23 -0.12 -0.02 -0.20 -0.10 8 1 0.26 0.12 -0.08 0.20 0.09 -0.06 0.21 0.09 -0.06 9 1 -0.01 -0.05 0.40 -0.01 -0.05 0.34 -0.01 -0.03 0.23 10 1 0.00 0.01 -0.04 0.00 0.00 -0.03 -0.01 -0.02 0.13 11 1 -0.01 0.14 -0.32 -0.01 0.18 -0.41 0.01 -0.21 0.48 12 1 0.04 0.10 0.10 0.06 0.13 0.14 -0.07 -0.15 -0.16 13 1 -0.03 -0.00 0.04 -0.06 -0.00 0.09 0.06 0.00 -0.07 14 1 0.03 -0.00 0.04 -0.06 0.00 -0.09 -0.05 0.00 -0.07 15 1 -0.04 0.10 0.10 0.06 -0.13 -0.14 0.07 -0.15 -0.15 16 1 0.01 0.14 -0.32 -0.01 -0.18 0.41 -0.01 -0.20 0.47 17 6 0.02 0.02 -0.02 -0.01 -0.02 0.01 0.01 0.01 -0.01 18 1 -0.26 0.12 -0.08 0.21 -0.09 0.06 -0.20 0.09 -0.06 19 1 0.01 -0.05 0.40 -0.01 0.05 -0.34 0.00 -0.03 0.23 20 1 0.03 -0.27 -0.14 -0.03 0.23 0.12 0.02 -0.19 -0.10 21 1 -0.00 0.01 -0.04 0.00 -0.00 0.03 0.01 -0.02 0.13 49 50 51 A A A Frequencies -- 3039.3101 3063.5972 3078.7352 Red. masses -- 1.0504 1.0640 1.0988 Frc consts -- 5.7171 5.8839 6.1365 IR Inten -- 19.8680 39.1966 22.5999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.03 -0.02 0.00 0.00 -0.02 0.01 -0.03 -0.04 3 6 0.01 -0.00 0.00 -0.07 -0.00 -0.00 -0.00 0.00 0.05 4 6 -0.00 -0.02 0.02 0.00 -0.00 0.02 -0.01 -0.03 -0.04 5 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.02 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 7 1 0.03 0.24 0.12 0.00 0.02 0.01 -0.01 -0.04 -0.02 8 1 -0.23 -0.10 0.06 -0.01 -0.01 0.00 0.02 0.01 -0.00 9 1 0.01 0.05 -0.34 -0.00 0.00 -0.01 0.00 0.01 -0.06 10 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.05 11 1 -0.01 0.17 -0.39 -0.00 0.09 -0.19 -0.00 -0.07 0.13 12 1 0.05 0.12 0.12 -0.02 -0.05 -0.04 0.17 0.39 0.36 13 1 -0.08 -0.00 0.11 0.38 0.00 -0.55 0.24 0.00 -0.32 14 1 -0.08 0.00 -0.12 0.38 -0.00 0.55 -0.24 0.00 -0.32 15 1 0.05 -0.12 -0.12 -0.02 0.05 0.04 -0.17 0.39 0.36 16 1 -0.01 -0.17 0.40 -0.00 -0.09 0.19 0.00 -0.07 0.13 17 6 0.02 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 18 1 -0.23 0.10 -0.06 -0.01 0.01 -0.00 -0.02 0.01 -0.00 19 1 0.01 -0.05 0.35 -0.00 -0.00 0.01 -0.00 0.01 -0.06 20 1 0.03 -0.24 -0.13 0.00 -0.02 -0.01 0.01 -0.04 -0.02 21 1 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 0.05 52 53 54 A A A Frequencies -- 3088.5171 3098.7476 3098.7893 Red. masses -- 1.0973 1.1017 1.1009 Frc consts -- 6.1670 6.2328 6.2283 IR Inten -- 20.3036 37.3676 1.1390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 2 6 -0.02 0.03 0.05 -0.00 0.00 0.00 -0.00 0.01 0.01 3 6 -0.01 -0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.00 0.00 4 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 -0.00 -0.01 -0.01 5 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 -0.00 0.00 0.01 0.02 -0.01 -0.06 0.01 -0.03 -0.06 7 1 -0.01 -0.08 -0.04 0.04 0.33 0.15 0.04 0.44 0.21 8 1 0.05 0.02 -0.01 -0.22 -0.10 0.05 -0.13 -0.06 0.02 9 1 0.00 0.02 -0.12 -0.01 -0.07 0.48 -0.01 -0.07 0.47 10 1 -0.00 -0.01 0.04 -0.00 -0.01 0.08 -0.00 -0.01 0.06 11 1 0.00 -0.10 0.19 -0.00 0.01 -0.03 -0.00 -0.03 0.05 12 1 0.19 0.45 0.41 -0.01 -0.03 -0.03 0.04 0.10 0.09 13 1 0.08 0.00 -0.11 0.12 0.00 -0.16 0.02 0.00 -0.02 14 1 0.08 -0.00 0.11 -0.12 0.00 -0.16 0.01 -0.00 0.02 15 1 0.19 -0.45 -0.41 0.01 -0.03 -0.03 0.04 -0.10 -0.09 16 1 0.00 0.10 -0.19 0.00 0.01 -0.02 -0.00 0.03 -0.05 17 6 -0.00 -0.00 -0.01 -0.02 -0.01 -0.06 0.01 0.02 0.06 18 1 0.05 -0.02 0.01 0.23 -0.10 0.05 -0.13 0.06 -0.02 19 1 0.00 -0.02 0.12 0.01 -0.08 0.50 -0.01 0.07 -0.45 20 1 -0.01 0.08 0.04 -0.04 0.34 0.16 0.04 -0.43 -0.20 21 1 -0.00 0.01 -0.04 0.00 -0.01 0.08 -0.00 0.01 -0.06 55 56 57 A A A Frequencies -- 3103.2662 3107.2713 3108.4420 Red. masses -- 1.1021 1.1046 1.1013 Frc consts -- 6.2534 6.2838 6.2697 IR Inten -- 43.8888 118.0886 32.7370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 0.01 -0.01 -0.04 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 6 6 0.04 0.05 0.00 0.01 -0.00 -0.02 -0.05 -0.04 0.01 7 1 -0.03 -0.40 -0.21 0.01 0.07 0.03 0.02 0.30 0.16 8 1 -0.47 -0.20 0.13 -0.08 -0.04 0.02 0.53 0.23 -0.15 9 1 0.01 0.00 0.06 -0.00 -0.02 0.14 -0.01 0.01 -0.15 10 1 -0.00 -0.00 0.01 -0.01 -0.01 0.07 0.00 0.00 -0.02 11 1 -0.00 -0.00 0.00 0.00 -0.10 0.21 0.00 0.01 -0.02 12 1 -0.01 -0.02 -0.01 0.10 0.24 0.22 -0.01 -0.02 -0.01 13 1 0.01 -0.00 -0.02 -0.32 -0.00 0.43 -0.00 -0.00 0.01 14 1 -0.01 -0.00 -0.02 0.32 -0.00 0.43 -0.00 0.00 -0.01 15 1 0.01 -0.02 -0.01 -0.10 0.24 0.22 -0.01 0.02 0.01 16 1 0.00 -0.00 0.00 -0.00 -0.10 0.21 0.00 -0.01 0.02 17 6 -0.04 0.05 0.00 -0.01 -0.00 -0.02 -0.05 0.04 -0.01 18 1 0.47 -0.20 0.13 0.08 -0.03 0.02 0.53 -0.23 0.15 19 1 -0.01 0.00 0.06 0.00 -0.02 0.14 -0.01 -0.01 0.15 20 1 0.03 -0.40 -0.21 -0.01 0.07 0.03 0.02 -0.30 -0.16 21 1 0.00 -0.00 0.01 0.01 -0.01 0.07 0.00 -0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 98.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 586.441931 665.476628 1147.353727 X 1.000000 -0.000005 0.000001 Y 0.000005 0.999980 -0.006335 Z -0.000001 0.006335 0.999980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14769 0.13015 0.07549 Rotational constants (GHZ): 3.07744 2.71195 1.57296 Zero-point vibrational energy 518772.6 (Joules/Mol) 123.98964 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 63.90 194.56 325.37 339.31 362.62 (Kelvin) 472.70 515.31 709.40 750.62 897.22 1114.68 1119.57 1262.55 1285.53 1305.68 1387.02 1403.35 1440.83 1481.72 1510.16 1584.49 1594.45 1687.35 1694.39 1758.35 1794.83 1855.15 1864.45 1923.62 1928.73 1931.61 1958.25 2003.44 2034.06 2065.42 2074.32 2183.23 2189.89 2195.26 2196.55 2201.94 2210.06 2224.89 4294.94 4314.48 4364.78 4366.05 4372.12 4372.89 4407.83 4429.61 4443.69 4458.41 4458.47 4464.91 4470.67 4472.35 Zero-point correction= 0.197590 (Hartree/Particle) Thermal correction to Energy= 0.205527 Thermal correction to Enthalpy= 0.206471 Thermal correction to Gibbs Free Energy= 0.165301 Sum of electronic and zero-point Energies= -274.990031 Sum of electronic and thermal Energies= -274.982094 Sum of electronic and thermal Enthalpies= -274.981150 Sum of electronic and thermal Free Energies= -275.022320 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.970 29.659 86.650 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.661 Rotational 0.889 2.981 27.595 Vibrational 127.192 23.698 19.393 Vibration 1 0.595 1.980 5.052 Vibration 2 0.613 1.918 2.870 Vibration 3 0.650 1.801 1.909 Vibration 4 0.655 1.786 1.834 Vibration 5 0.664 1.759 1.716 Vibration 6 0.712 1.618 1.267 Vibration 7 0.733 1.558 1.130 Vibration 8 0.849 1.265 0.676 Vibration 9 0.877 1.202 0.606 Q Log10(Q) Ln(Q) Total Bot 0.926777D-76 -76.033025 -175.072509 Total V=0 0.711241D+15 14.852017 34.198032 Vib (Bot) 0.101293D-88 -88.994419 -204.917222 Vib (Bot) 1 0.465719D+01 0.668124 1.538411 Vib (Bot) 2 0.150558D+01 0.177703 0.409176 Vib (Bot) 3 0.872389D+00 -0.059290 -0.136520 Vib (Bot) 4 0.832998D+00 -0.079356 -0.182724 Vib (Bot) 5 0.773632D+00 -0.111466 -0.256659 Vib (Bot) 6 0.569218D+00 -0.244722 -0.563493 Vib (Bot) 7 0.512382D+00 -0.290406 -0.668685 Vib (Bot) 8 0.335384D+00 -0.474457 -1.092478 Vib (Bot) 9 0.308912D+00 -0.510166 -1.174700 Vib (V=0) 0.777361D+02 1.890623 4.353319 Vib (V=0) 1 0.518395D+01 0.714661 1.645567 Vib (V=0) 2 0.208643D+01 0.319404 0.735454 Vib (V=0) 3 0.150552D+01 0.177685 0.409136 Vib (V=0) 4 0.147154D+01 0.167771 0.386308 Vib (V=0) 5 0.142114D+01 0.152638 0.351462 Vib (V=0) 6 0.125763D+01 0.099554 0.229232 Vib (V=0) 7 0.121592D+01 0.084903 0.195497 Vib (V=0) 8 0.110207D+01 0.042207 0.097186 Vib (V=0) 9 0.108773D+01 0.036521 0.084093 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381963D+08 7.582021 17.458248 Rotational 0.239537D+06 5.379373 12.386464 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001841 -0.000001744 -0.000001295 2 6 -0.000001047 -0.000002449 0.000000861 3 6 0.000001982 0.000000677 0.000000278 4 6 -0.000001439 0.000001989 0.000001244 5 6 -0.000001372 0.000000669 0.000000012 6 6 -0.000000188 0.000001305 -0.000000972 7 1 0.000000108 0.000002192 -0.000000608 8 1 -0.000000139 0.000001064 -0.000000534 9 1 -0.000001007 0.000001645 -0.000000177 10 1 -0.000000397 0.000000588 -0.000000742 11 1 -0.000000495 0.000002078 0.000000911 12 1 -0.000000080 0.000001590 -0.000000451 13 1 -0.000000971 0.000000174 0.000000235 14 1 0.000000847 -0.000000141 0.000000094 15 1 -0.000000210 -0.000001403 0.000000694 16 1 0.000001798 -0.000001144 0.000000178 17 6 0.000000345 -0.000001280 -0.000000154 18 1 -0.000000376 -0.000001303 -0.000000076 19 1 0.000001091 -0.000001485 -0.000000180 20 1 -0.000000088 -0.000001920 0.000000655 21 1 -0.000000202 -0.000001103 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002449 RMS 0.000001083 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003095 RMS 0.000000524 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00012 0.00252 0.00252 0.00416 0.01522 Eigenvalues --- 0.01618 0.03319 0.03700 0.03892 0.04039 Eigenvalues --- 0.04143 0.04162 0.04386 0.04496 0.04724 Eigenvalues --- 0.04744 0.04777 0.04779 0.05087 0.05607 Eigenvalues --- 0.06075 0.06259 0.06487 0.06906 0.09383 Eigenvalues --- 0.09563 0.10577 0.10834 0.12502 0.12628 Eigenvalues --- 0.14544 0.15060 0.15381 0.16024 0.19540 Eigenvalues --- 0.20892 0.23047 0.23064 0.26833 0.27159 Eigenvalues --- 0.27888 0.29766 0.29778 0.31981 0.32318 Eigenvalues --- 0.32663 0.32754 0.33258 0.33320 0.33395 Eigenvalues --- 0.33473 0.33576 0.33820 0.33843 0.34188 Eigenvalues --- 0.34442 0.34539 Angle between quadratic step and forces= 86.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025469 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91610 0.00000 0.00000 -0.00002 -0.00002 2.91608 R2 2.92062 -0.00000 0.00000 -0.00001 -0.00001 2.92061 R3 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R4 2.08357 -0.00000 0.00000 0.00000 0.00000 2.08357 R5 2.93575 0.00000 0.00000 -0.00003 -0.00003 2.93572 R6 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 R7 2.07603 -0.00000 0.00000 0.00000 0.00000 2.07603 R8 2.93570 -0.00000 0.00000 0.00003 0.00003 2.93572 R9 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R10 2.07004 0.00000 0.00000 -0.00000 -0.00000 2.07004 R11 2.91605 0.00000 0.00000 0.00003 0.00003 2.91609 R12 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07603 R13 2.07097 -0.00000 0.00000 -0.00000 -0.00000 2.07097 R14 2.88948 0.00000 0.00000 0.00001 0.00001 2.88948 R15 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 R16 2.07257 0.00000 0.00000 0.00000 0.00000 2.07257 R17 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 R18 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R19 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 R20 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R21 2.07257 0.00000 0.00000 0.00000 0.00000 2.07257 A1 1.79661 0.00000 0.00000 -0.00003 -0.00003 1.79658 A2 1.98932 0.00000 0.00000 0.00001 0.00001 1.98933 A3 1.89156 0.00000 0.00000 0.00000 0.00000 1.89156 A4 2.01264 -0.00000 0.00000 0.00000 0.00000 2.01264 A5 1.87280 -0.00000 0.00000 0.00001 0.00001 1.87281 A6 1.89399 0.00000 0.00000 0.00001 0.00001 1.89400 A7 1.84642 0.00000 0.00000 -0.00004 -0.00004 1.84638 A8 1.96138 0.00000 0.00000 0.00003 0.00003 1.96141 A9 1.90186 0.00000 0.00000 -0.00001 -0.00001 1.90184 A10 1.97025 -0.00000 0.00000 0.00000 0.00000 1.97026 A11 1.92280 -0.00000 0.00000 -0.00001 -0.00001 1.92280 A12 1.86110 0.00000 0.00000 0.00002 0.00002 1.86111 A13 1.84414 -0.00000 0.00000 -0.00000 -0.00000 1.84414 A14 1.94630 0.00000 0.00000 -0.00005 -0.00005 1.94625 A15 1.93578 0.00000 0.00000 0.00004 0.00004 1.93581 A16 1.93584 0.00000 0.00000 -0.00003 -0.00003 1.93581 A17 1.94620 0.00000 0.00000 0.00005 0.00005 1.94625 A18 1.85738 -0.00000 0.00000 0.00000 0.00000 1.85738 A19 1.84635 0.00000 0.00000 0.00004 0.00004 1.84638 A20 1.92280 -0.00000 0.00000 -0.00000 -0.00000 1.92280 A21 1.97027 -0.00000 0.00000 -0.00001 -0.00001 1.97026 A22 1.90182 0.00000 0.00000 0.00002 0.00002 1.90185 A23 1.96145 -0.00000 0.00000 -0.00004 -0.00004 1.96141 A24 1.86112 0.00000 0.00000 -0.00001 -0.00001 1.86111 A25 1.79655 -0.00000 0.00000 0.00003 0.00003 1.79658 A26 2.01264 -0.00000 0.00000 0.00000 0.00000 2.01264 A27 1.87284 -0.00000 0.00000 -0.00003 -0.00003 1.87281 A28 1.98934 0.00000 0.00000 -0.00001 -0.00001 1.98933 A29 1.89155 0.00000 0.00000 0.00001 0.00001 1.89156 A30 1.89401 -0.00000 0.00000 -0.00001 -0.00001 1.89400 A31 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A32 1.95159 0.00000 0.00000 -0.00000 -0.00000 1.95159 A33 1.93419 0.00000 0.00000 0.00000 0.00000 1.93419 A34 1.87495 -0.00000 0.00000 -0.00000 -0.00000 1.87495 A35 1.87740 -0.00000 0.00000 -0.00000 -0.00000 1.87740 A36 1.88079 -0.00000 0.00000 -0.00000 -0.00000 1.88079 A37 1.95158 0.00000 0.00000 0.00001 0.00001 1.95159 A38 1.93419 -0.00000 0.00000 -0.00000 -0.00000 1.93419 A39 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A40 1.88079 -0.00000 0.00000 -0.00000 -0.00000 1.88079 A41 1.87495 -0.00000 0.00000 0.00000 0.00000 1.87495 A42 1.87740 0.00000 0.00000 0.00000 0.00000 1.87740 D1 0.58694 0.00000 0.00000 0.00034 0.00034 0.58727 D2 2.74434 -0.00000 0.00000 0.00034 0.00034 2.74468 D3 -1.48006 0.00000 0.00000 0.00037 0.00037 -1.47969 D4 2.77938 0.00000 0.00000 0.00032 0.00032 2.77970 D5 -1.34640 -0.00000 0.00000 0.00032 0.00032 -1.34608 D6 0.71238 0.00000 0.00000 0.00035 0.00035 0.71274 D7 -1.39310 0.00000 0.00000 0.00034 0.00034 -1.39276 D8 0.76430 0.00000 0.00000 0.00034 0.00034 0.76465 D9 2.82309 0.00000 0.00000 0.00037 0.00037 2.82346 D10 -0.72180 0.00000 0.00000 -0.00001 -0.00001 -0.72181 D11 -2.89904 -0.00000 0.00000 -0.00002 -0.00002 -2.89906 D12 1.27188 0.00000 0.00000 0.00001 0.00001 1.27188 D13 -2.89907 0.00000 0.00000 0.00000 0.00000 -2.89906 D14 1.20688 -0.00000 0.00000 -0.00001 -0.00001 1.20687 D15 -0.90539 0.00000 0.00000 0.00002 0.00002 -0.90537 D16 1.27190 0.00000 0.00000 -0.00002 -0.00002 1.27188 D17 -0.90534 -0.00000 0.00000 -0.00003 -0.00003 -0.90537 D18 -3.01761 0.00000 0.00000 -0.00000 -0.00000 -3.01761 D19 3.13066 -0.00000 0.00000 0.00003 0.00003 3.13069 D20 -1.05376 0.00000 0.00000 0.00003 0.00003 -1.05373 D21 1.03415 -0.00000 0.00000 0.00003 0.00003 1.03418 D22 -1.07938 0.00000 0.00000 -0.00000 -0.00000 -1.07938 D23 1.01939 0.00000 0.00000 -0.00000 -0.00000 1.01939 D24 3.10730 0.00000 0.00000 -0.00000 -0.00000 3.10730 D25 1.02131 -0.00000 0.00000 0.00002 0.00002 1.02133 D26 3.12007 -0.00000 0.00000 0.00002 0.00002 3.12009 D27 -1.07520 -0.00000 0.00000 0.00002 0.00002 -1.07518 D28 -0.22465 0.00000 0.00000 -0.00053 -0.00053 -0.22517 D29 1.88022 0.00000 0.00000 -0.00060 -0.00060 1.87963 D30 -2.33618 0.00000 0.00000 -0.00060 -0.00060 -2.33678 D31 -2.37645 0.00000 0.00000 -0.00055 -0.00055 -2.37700 D32 -0.27158 -0.00000 0.00000 -0.00062 -0.00062 -0.27219 D33 1.79521 0.00000 0.00000 -0.00063 -0.00063 1.79458 D34 1.82837 0.00000 0.00000 -0.00057 -0.00057 1.82780 D35 -2.34995 0.00000 0.00000 -0.00064 -0.00064 -2.35058 D36 -0.28316 0.00000 0.00000 -0.00064 -0.00064 -0.28381 D37 -0.22567 0.00000 0.00000 0.00052 0.00052 -0.22514 D38 1.82726 0.00000 0.00000 0.00057 0.00057 1.82784 D39 -2.37751 0.00000 0.00000 0.00055 0.00055 -2.37696 D40 -2.33735 0.00000 0.00000 0.00060 0.00060 -2.33675 D41 -0.28442 0.00000 0.00000 0.00065 0.00065 -0.28377 D42 1.79399 0.00000 0.00000 0.00063 0.00063 1.79462 D43 1.87907 -0.00000 0.00000 0.00059 0.00059 1.87966 D44 -2.35118 0.00000 0.00000 0.00064 0.00064 -2.35054 D45 -0.27277 -0.00000 0.00000 0.00062 0.00062 -0.27216 D46 0.58757 0.00000 0.00000 -0.00032 -0.00032 0.58725 D47 2.77998 0.00000 0.00000 -0.00030 -0.00030 2.77968 D48 -1.39247 0.00000 0.00000 -0.00031 -0.00031 -1.39278 D49 -1.47936 0.00000 0.00000 -0.00035 -0.00035 -1.47972 D50 0.71305 0.00000 0.00000 -0.00033 -0.00033 0.71272 D51 2.82378 0.00000 0.00000 -0.00034 -0.00034 2.82344 D52 2.74499 0.00000 0.00000 -0.00033 -0.00033 2.74466 D53 -1.34579 -0.00000 0.00000 -0.00031 -0.00031 -1.34610 D54 0.76494 0.00000 0.00000 -0.00032 -0.00032 0.76463 D55 3.10728 0.00000 0.00000 0.00002 0.00002 3.10730 D56 -1.07940 0.00000 0.00000 0.00002 0.00002 -1.07938 D57 1.01937 0.00000 0.00000 0.00002 0.00002 1.01939 D58 1.03420 0.00000 0.00000 -0.00001 -0.00001 1.03418 D59 3.13070 0.00000 0.00000 -0.00001 -0.00001 3.13069 D60 -1.05372 0.00000 0.00000 -0.00001 -0.00001 -1.05373 D61 -1.07517 -0.00000 0.00000 -0.00001 -0.00001 -1.07518 D62 1.02134 -0.00000 0.00000 -0.00001 -0.00001 1.02133 D63 3.12011 -0.00000 0.00000 -0.00001 -0.00001 3.12009 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001204 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-5.975983D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5431 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5455 -DE/DX = 0.0 ! ! R3 R(1,17) 1.529 -DE/DX = 0.0 ! ! R4 R(1,21) 1.1026 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5535 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0959 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0986 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5535 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0954 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0954 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5431 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0986 -DE/DX = 0.0 ! ! R13 R(4,12) 1.0959 -DE/DX = 0.0 ! ! R14 R(5,6) 1.529 -DE/DX = 0.0 ! ! R15 R(5,10) 1.1026 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0968 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0963 -DE/DX = 0.0 ! ! R18 R(6,9) 1.098 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0963 -DE/DX = 0.0 ! ! R20 R(17,19) 1.098 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,5) 102.9383 -DE/DX = 0.0 ! ! A2 A(2,1,17) 113.9796 -DE/DX = 0.0 ! ! A3 A(2,1,21) 108.3783 -DE/DX = 0.0 ! ! A4 A(5,1,17) 115.3158 -DE/DX = 0.0 ! ! A5 A(5,1,21) 107.3036 -DE/DX = 0.0 ! ! A6 A(17,1,21) 108.5176 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.792 -DE/DX = 0.0 ! ! A8 A(1,2,15) 112.3786 -DE/DX = 0.0 ! ! A9 A(1,2,16) 108.9685 -DE/DX = 0.0 ! ! A10 A(3,2,15) 112.8872 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.1686 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.6331 -DE/DX = 0.0 ! ! A13 A(2,3,4) 105.6615 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.5149 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.9117 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.9155 -DE/DX = 0.0 ! ! A17 A(4,3,14) 111.5093 -DE/DX = 0.0 ! ! A18 A(13,3,14) 106.4199 -DE/DX = 0.0 ! ! A19 A(3,4,5) 105.7878 -DE/DX = 0.0 ! ! A20 A(3,4,11) 110.1685 -DE/DX = 0.0 ! ! A21 A(3,4,12) 112.888 -DE/DX = 0.0 ! ! A22 A(5,4,11) 108.9664 -DE/DX = 0.0 ! ! A23 A(5,4,12) 112.3826 -DE/DX = 0.0 ! ! A24 A(11,4,12) 106.6346 -DE/DX = 0.0 ! ! A25 A(1,5,4) 102.9349 -DE/DX = 0.0 ! ! A26 A(1,5,6) 115.3156 -DE/DX = 0.0 ! ! A27 A(1,5,10) 107.3056 -DE/DX = 0.0 ! ! A28 A(4,5,6) 113.9805 -DE/DX = 0.0 ! ! A29 A(4,5,10) 108.3779 -DE/DX = 0.0 ! ! A30 A(6,5,10) 108.5185 -DE/DX = 0.0 ! ! A31 A(5,6,7) 111.2521 -DE/DX = 0.0 ! ! A32 A(5,6,8) 111.8176 -DE/DX = 0.0 ! ! A33 A(5,6,9) 110.8209 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.4268 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.5673 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.7611 -DE/DX = 0.0 ! ! A37 A(1,17,18) 111.8173 -DE/DX = 0.0 ! ! A38 A(1,17,19) 110.821 -DE/DX = 0.0 ! ! A39 A(1,17,20) 111.2524 -DE/DX = 0.0 ! ! A40 A(18,17,19) 107.7613 -DE/DX = 0.0 ! ! A41 A(18,17,20) 107.4267 -DE/DX = 0.0 ! ! A42 A(19,17,20) 107.5671 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 33.629 -DE/DX = 0.0 ! ! D2 D(5,1,2,15) 157.2391 -DE/DX = 0.0 ! ! D3 D(5,1,2,16) -84.8014 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 159.2469 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -77.143 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) 40.8165 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -79.8186 -DE/DX = 0.0 ! ! D8 D(21,1,2,15) 43.7914 -DE/DX = 0.0 ! ! D9 D(21,1,2,16) 161.751 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -41.3561 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -166.1029 -DE/DX = 0.0 ! ! D12 D(2,1,5,10) 72.8732 -DE/DX = 0.0 ! ! D13 D(17,1,5,4) -166.1042 -DE/DX = 0.0 ! ! D14 D(17,1,5,6) 69.1489 -DE/DX = 0.0 ! ! D15 D(17,1,5,10) -51.875 -DE/DX = 0.0 ! ! D16 D(21,1,5,4) 72.8744 -DE/DX = 0.0 ! ! D17 D(21,1,5,6) -51.8724 -DE/DX = 0.0 ! ! D18 D(21,1,5,10) -172.8963 -DE/DX = 0.0 ! ! D19 D(2,1,17,18) 179.3734 -DE/DX = 0.0 ! ! D20 D(2,1,17,19) -60.3761 -DE/DX = 0.0 ! ! D21 D(2,1,17,20) 59.2525 -DE/DX = 0.0 ! ! D22 D(5,1,17,18) -61.8437 -DE/DX = 0.0 ! ! D23 D(5,1,17,19) 58.4068 -DE/DX = 0.0 ! ! D24 D(5,1,17,20) 178.0354 -DE/DX = 0.0 ! ! D25 D(21,1,17,18) 58.5166 -DE/DX = 0.0 ! ! D26 D(21,1,17,19) 178.767 -DE/DX = 0.0 ! ! D27 D(21,1,17,20) -61.6043 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) -12.8714 -DE/DX = 0.0 ! ! D29 D(1,2,3,13) 107.7289 -DE/DX = 0.0 ! ! D30 D(1,2,3,14) -133.8532 -DE/DX = 0.0 ! ! D31 D(15,2,3,4) -136.1605 -DE/DX = 0.0 ! ! D32 D(15,2,3,13) -15.5602 -DE/DX = 0.0 ! ! D33 D(15,2,3,14) 102.8577 -DE/DX = 0.0 ! ! D34 D(16,2,3,4) 104.7578 -DE/DX = 0.0 ! ! D35 D(16,2,3,13) -134.642 -DE/DX = 0.0 ! ! D36 D(16,2,3,14) -16.2241 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -12.9297 -DE/DX = 0.0 ! ! D38 D(2,3,4,11) 104.6945 -DE/DX = 0.0 ! ! D39 D(2,3,4,12) -136.2214 -DE/DX = 0.0 ! ! D40 D(13,3,4,5) -133.9203 -DE/DX = 0.0 ! ! D41 D(13,3,4,11) -16.2962 -DE/DX = 0.0 ! ! D42 D(13,3,4,12) 102.788 -DE/DX = 0.0 ! ! D43 D(14,3,4,5) 107.663 -DE/DX = 0.0 ! ! D44 D(14,3,4,11) -134.7129 -DE/DX = 0.0 ! ! D45 D(14,3,4,12) -15.6287 -DE/DX = 0.0 ! ! D46 D(3,4,5,1) 33.6655 -DE/DX = 0.0 ! ! D47 D(3,4,5,6) 159.2814 -DE/DX = 0.0 ! ! D48 D(3,4,5,10) -79.7826 -DE/DX = 0.0 ! ! D49 D(11,4,5,1) -84.7614 -DE/DX = 0.0 ! ! D50 D(11,4,5,6) 40.8545 -DE/DX = 0.0 ! ! D51 D(11,4,5,10) 161.7905 -DE/DX = 0.0 ! ! D52 D(12,4,5,1) 157.2762 -DE/DX = 0.0 ! ! D53 D(12,4,5,6) -77.1079 -DE/DX = 0.0 ! ! D54 D(12,4,5,10) 43.828 -DE/DX = 0.0 ! ! D55 D(1,5,6,7) 178.034 -DE/DX = 0.0 ! ! D56 D(1,5,6,8) -61.845 -DE/DX = 0.0 ! ! D57 D(1,5,6,9) 58.4054 -DE/DX = 0.0 ! ! D58 D(4,5,6,7) 59.255 -DE/DX = 0.0 ! ! D59 D(4,5,6,8) 179.3761 -DE/DX = 0.0 ! ! D60 D(4,5,6,9) -60.3736 -DE/DX = 0.0 ! ! D61 D(10,5,6,7) -61.6025 -DE/DX = 0.0 ! ! D62 D(10,5,6,8) 58.5185 -DE/DX = 0.0 ! ! D63 D(10,5,6,9) 178.7689 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.720670D-02 0.183176D-01 0.611010D-01 x 0.248178D-02 0.630806D-02 0.210414D-01 y 0.129782D-02 0.329873D-02 0.110034D-01 z 0.664025D-02 0.168778D-01 0.562984D-01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.714733D+02 0.105912D+02 0.117844D+02 aniso 0.115644D+02 0.171367D+01 0.190672D+01 xx 0.748593D+02 0.110930D+02 0.123426D+02 yx 0.796584D+00 0.118042D+00 0.131339D+00 yy 0.641806D+02 0.951058D+01 0.105820D+02 zx 0.213555D+00 0.316456D-01 0.352105D-01 zy 0.198587D+01 0.294275D+00 0.327425D+00 zz 0.753799D+02 0.111701D+02 0.124285D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02381873 -0.03797592 0.02571648 6 -1.00349074 -0.72604815 2.68474750 6 1.33106442 -0.58026234 4.45878948 6 3.66606406 -0.43383242 2.68547015 6 2.68749910 -1.12370317 0.02654997 6 4.38591304 -0.20767361 -2.12411467 1 6.29353958 -1.00223479 -1.96538427 1 3.63993293 -0.75077736 -3.97903341 1 4.56395510 1.85940835 -2.09398535 1 2.52482509 -3.19729779 -0.09601862 1 4.41567072 1.50177106 2.64737862 1 5.21966466 -1.65933838 3.29653032 1 1.24000743 1.07468126 5.69892129 1 1.42183238 -2.23585161 5.69808538 1 -2.55648485 0.50075601 3.29473210 1 -1.75437803 -2.66116391 2.64740071 6 -1.72146304 -0.95535816 -2.12498684 1 -0.97478317 -0.41345401 -3.97997526 1 -1.89955974 -3.02241685 -2.09359732 1 -3.62913453 -0.16066170 -1.96747679 1 0.13897088 2.03552708 -0.09819068 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.720670D-02 0.183176D-01 0.611010D-01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.720670D-02 0.183176D-01 0.611010D-01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.714733D+02 0.105912D+02 0.117844D+02 aniso 0.115644D+02 0.171367D+01 0.190672D+01 xx 0.747678D+02 0.110794D+02 0.123275D+02 yx 0.412270D+00 0.610921D-01 0.679742D-01 yy 0.638037D+02 0.945473D+01 0.105198D+02 zx -0.277367D-03 -0.411015D-04 -0.457316D-04 zy 0.295638D-02 0.438091D-03 0.487442D-03 zz 0.758483D+02 0.112396D+02 0.125057D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C7H14\BESSELMAN\30-Sep-2019\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C7H14 (S,S)-1,2-dimethylpentane\\0,1\C,-0.0064913434,-0.0168992687, 0.0204985018\C,0.0034026301,-0.1047351455,1.5610992073\C,1.4833454311, 0.1002959138,1.9867666075\C,2.3170503218,-0.0323984671,0.6826555776\C, 1.3584165281,-0.6279737961,-0.3697211151\C,1.7941369734,-0.3853744966, 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IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 17 minutes 2.1 seconds. Elapsed time: 0 days 0 hours 17 minutes 2.7 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 07:12:42 2019.