Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262236/Gau-222371.inp" -scrdir="/scratch/webmo-1704971/262236/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 222373. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 23-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) freq ------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=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; 1/5=1,11=1,18=20,26=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; --------------------- C6H15B Markovnikov TS --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C B 1 B1 H 2 B2 1 A1 H 2 B3 3 A2 1 D1 0 H 2 B4 3 A3 4 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 C 7 B11 6 A10 1 D9 0 H 12 B12 7 A11 6 D10 0 H 12 B13 7 A12 6 D11 0 H 12 B14 7 A13 6 D12 0 C 7 B15 6 A14 1 D13 0 H 16 B16 7 A15 6 D14 0 H 16 B17 7 A16 6 D15 0 H 16 B18 7 A17 6 D16 0 H 6 B19 1 A18 7 D17 0 H 1 B20 6 A19 7 D18 0 H 1 B21 6 A20 7 D19 0 Variables: B1 1.777 B2 1.19307 B3 1.22865 B4 1.19346 B5 1.39364 B6 1.52585 B7 1.54722 B8 1.09256 B9 1.09324 B10 1.09179 B11 1.5349 B12 1.09241 B13 1.09178 B14 1.09043 B15 1.53752 B16 1.09236 B17 1.09166 B18 1.09348 B19 1.08578 B20 1.08049 B21 1.08017 A1 104.89985 A2 105.66214 A3 122.69206 A4 72.13857 A5 126.14974 A6 105.17596 A7 109.86549 A8 111.50351 A9 111.22272 A10 113.15613 A11 109.51655 A12 112.04347 A13 111.38463 A14 110.32727 A15 110.33036 A16 111.30392 A17 111.29569 A18 116.48071 A19 119.99198 A20 119.49086 D1 117.42499 D2 121.3324 D3 117.80752 D4 -110.52914 D5 -85.10299 D6 -177.79684 D7 -58.35879 D8 62.3895 D9 34.33768 D10 -178.92803 D11 -59.89142 D12 61.47843 D13 157.66154 D14 173.16444 D15 -67.01364 D16 53.58082 D17 -155.86757 D18 -6.85726 D19 148.1004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.777 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3936 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0805 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0802 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1931 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.2286 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.1935 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.5258 calculate D2E/DX2 analytically ! ! R9 R(6,20) 1.0858 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.5472 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.5349 calculate D2E/DX2 analytically ! ! R12 R(7,16) 1.5375 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0926 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0932 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.0918 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0924 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0918 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0904 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0924 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0917 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0935 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 72.1386 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 110.3751 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 108.3203 calculate D2E/DX2 analytically ! ! A4 A(6,1,21) 119.992 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 119.4909 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 115.9081 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 104.8998 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.0485 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 106.4358 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 105.6621 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 122.6921 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 105.9956 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 126.1497 calculate D2E/DX2 analytically ! ! A14 A(1,6,20) 116.4807 calculate D2E/DX2 analytically ! ! A15 A(7,6,20) 113.3633 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 105.176 calculate D2E/DX2 analytically ! ! A17 A(6,7,12) 113.1561 calculate D2E/DX2 analytically ! ! A18 A(6,7,16) 110.3273 calculate D2E/DX2 analytically ! ! A19 A(8,7,12) 109.4643 calculate D2E/DX2 analytically ! ! A20 A(8,7,16) 108.8591 calculate D2E/DX2 analytically ! ! A21 A(12,7,16) 109.6973 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 109.8655 calculate D2E/DX2 analytically ! ! A23 A(7,8,10) 111.5035 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 111.2227 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 107.7883 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 108.2324 calculate D2E/DX2 analytically ! ! A27 A(10,8,11) 108.1031 calculate D2E/DX2 analytically ! ! A28 A(7,12,13) 109.5166 calculate D2E/DX2 analytically ! ! A29 A(7,12,14) 112.0435 calculate D2E/DX2 analytically ! ! A30 A(7,12,15) 111.3846 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 107.3769 calculate D2E/DX2 analytically ! ! A32 A(13,12,15) 108.1563 calculate D2E/DX2 analytically ! ! A33 A(14,12,15) 108.2063 calculate D2E/DX2 analytically ! ! A34 A(7,16,17) 110.3304 calculate D2E/DX2 analytically ! ! A35 A(7,16,18) 111.3039 calculate D2E/DX2 analytically ! ! A36 A(7,16,19) 111.2957 calculate D2E/DX2 analytically ! ! A37 A(17,16,18) 107.9528 calculate D2E/DX2 analytically ! ! A38 A(17,16,19) 107.767 calculate D2E/DX2 analytically ! ! A39 A(18,16,19) 108.0503 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 117.8075 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 4.1214 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) -110.7996 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) 1.6678 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,4) -112.0183 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,5) 133.0607 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -126.2079 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,4) 120.106 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,5) 5.185 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -110.5291 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,20) 93.6033 calculate D2E/DX2 analytically ! ! D12 D(21,1,6,7) -6.8573 calculate D2E/DX2 analytically ! ! D13 D(21,1,6,20) -162.7248 calculate D2E/DX2 analytically ! ! D14 D(22,1,6,7) 148.1004 calculate D2E/DX2 analytically ! ! D15 D(22,1,6,20) -7.7672 calculate D2E/DX2 analytically ! ! D16 D(1,6,7,8) -85.103 calculate D2E/DX2 analytically ! ! D17 D(1,6,7,12) 34.3377 calculate D2E/DX2 analytically ! ! D18 D(1,6,7,16) 157.6615 calculate D2E/DX2 analytically ! ! D19 D(20,6,7,8) 71.404 calculate D2E/DX2 analytically ! ! D20 D(20,6,7,12) -169.1554 calculate D2E/DX2 analytically ! ! D21 D(20,6,7,16) -45.8315 calculate D2E/DX2 analytically ! ! D22 D(6,7,8,9) -177.7968 calculate D2E/DX2 analytically ! ! D23 D(6,7,8,10) -58.3588 calculate D2E/DX2 analytically ! ! D24 D(6,7,8,11) 62.3895 calculate D2E/DX2 analytically ! ! D25 D(12,7,8,9) 60.3323 calculate D2E/DX2 analytically ! ! D26 D(12,7,8,10) 179.7703 calculate D2E/DX2 analytically ! ! D27 D(12,7,8,11) -59.4814 calculate D2E/DX2 analytically ! ! D28 D(16,7,8,9) -59.5673 calculate D2E/DX2 analytically ! ! D29 D(16,7,8,10) 59.8707 calculate D2E/DX2 analytically ! ! D30 D(16,7,8,11) -179.381 calculate D2E/DX2 analytically ! ! D31 D(6,7,12,13) -178.928 calculate D2E/DX2 analytically ! ! D32 D(6,7,12,14) -59.8914 calculate D2E/DX2 analytically ! ! D33 D(6,7,12,15) 61.4784 calculate D2E/DX2 analytically ! ! D34 D(8,7,12,13) -61.983 calculate D2E/DX2 analytically ! ! D35 D(8,7,12,14) 57.0536 calculate D2E/DX2 analytically ! ! D36 D(8,7,12,15) 178.4235 calculate D2E/DX2 analytically ! ! D37 D(16,7,12,13) 57.4014 calculate D2E/DX2 analytically ! ! D38 D(16,7,12,14) 176.438 calculate D2E/DX2 analytically ! ! D39 D(16,7,12,15) -62.1921 calculate D2E/DX2 analytically ! ! D40 D(6,7,16,17) 173.1644 calculate D2E/DX2 analytically ! ! D41 D(6,7,16,18) -67.0136 calculate D2E/DX2 analytically ! ! D42 D(6,7,16,19) 53.5808 calculate D2E/DX2 analytically ! ! D43 D(8,7,16,17) 58.2322 calculate D2E/DX2 analytically ! ! D44 D(8,7,16,18) 178.0541 calculate D2E/DX2 analytically ! ! D45 D(8,7,16,19) -61.3514 calculate D2E/DX2 analytically ! ! D46 D(12,7,16,17) -61.5229 calculate D2E/DX2 analytically ! ! D47 D(12,7,16,18) 58.2991 calculate D2E/DX2 analytically ! ! D48 D(12,7,16,19) 178.8935 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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= 118 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 5 0 0.000000 0.000000 1.776999 3 1 0 1.152952 0.000000 2.083773 4 1 0 -0.460646 -1.050074 2.218279 5 1 0 -0.756895 0.858742 2.114679 6 6 0 -0.618801 -1.173287 0.427452 7 6 0 -0.059684 -2.586555 0.292277 8 6 0 -0.467910 -3.049664 -1.126447 9 1 0 -0.136220 -4.077525 -1.291259 10 1 0 -1.552642 -3.023292 -1.259963 11 1 0 -0.016199 -2.417780 -1.893704 12 6 0 1.467793 -2.647117 0.430309 13 1 0 1.804913 -3.678669 0.305333 14 1 0 1.971956 -2.045145 -0.328264 15 1 0 1.792394 -2.300104 1.411769 16 6 0 -0.710862 -3.519726 1.326267 17 1 0 -0.402582 -4.553115 1.152127 18 1 0 -0.420726 -3.248854 2.343208 19 1 0 -1.801903 -3.481959 1.263773 20 1 0 -1.700444 -1.144972 0.517811 21 1 0 1.012458 -0.029480 -0.376189 22 1 0 -0.605732 0.827389 -0.339527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 B 1.776999 0.000000 3 H 2.381472 1.193067 0.000000 4 H 2.497120 1.228649 1.929882 0.000000 5 H 2.404619 1.193464 2.094256 1.934445 0.000000 6 C 1.393640 1.892299 2.694274 1.802014 2.644796 7 C 2.603700 2.982990 3.371974 2.496203 3.959460 8 C 3.284551 4.236672 4.715205 3.896871 5.085671 9 H 4.279266 5.104799 5.447845 4.646242 6.029294 10 H 3.624707 4.557865 5.257481 4.145384 5.204960 11 H 3.071163 4.395451 4.799261 4.356209 5.229853 12 C 3.057256 3.312887 3.136925 3.076729 4.480780 13 H 4.108959 4.353863 4.137694 3.962528 5.515858 14 H 2.859892 3.536009 3.266696 3.659589 4.674094 15 H 3.239791 2.938801 2.480112 2.699856 4.119620 16 C 3.827895 3.618972 4.054145 2.637703 4.449123 17 H 4.713844 4.613393 4.900868 3.662151 5.508198 18 H 4.027740 3.324553 3.619229 2.202688 4.127661 19 H 4.119225 3.954023 4.639785 2.936685 4.545082 20 H 2.114379 2.405831 3.450372 2.106583 2.730410 21 H 1.080490 2.379530 2.464147 3.153238 3.181819 22 H 1.080168 2.351844 3.106433 3.176206 2.459057 6 7 8 9 10 6 C 0.000000 7 C 1.525847 0.000000 8 C 2.440934 1.547222 0.000000 9 H 3.409024 2.176335 1.092556 0.000000 10 H 2.672442 2.197524 1.093236 1.765967 0.000000 11 H 2.701788 2.192918 1.091789 1.769773 1.768878 12 C 2.554615 1.534896 2.516442 2.753674 3.481602 13 H 3.488014 2.160927 2.758870 2.544835 3.762026 14 H 2.836064 2.192203 2.756647 3.082585 3.774603 15 H 2.837685 2.183005 3.480424 3.766315 4.341707 16 C 2.514383 1.537523 2.509141 2.737297 2.764711 17 H 3.463401 2.173541 2.730665 2.503451 3.079152 18 H 2.831490 2.185248 3.475688 3.738581 3.783511 19 H 2.725643 2.186522 2.771203 3.107633 2.577159 20 H 1.085780 2.195705 2.801888 3.784098 2.590446 21 H 2.148288 2.852187 3.446141 4.306215 4.040261 22 H 2.142692 3.514592 3.958507 5.018407 4.070821 11 12 13 14 15 11 H 0.000000 12 C 2.766923 0.000000 13 H 3.121226 1.092414 0.000000 14 H 2.557777 1.091780 1.760043 0.000000 15 H 3.769749 1.090434 1.767710 1.767755 0.000000 16 C 3.473479 2.512116 2.719686 3.479853 2.785871 17 H 3.739791 2.766252 2.520862 3.757645 3.156167 18 H 4.336560 2.754591 3.048137 3.782935 2.581783 19 H 3.780327 3.475994 3.737168 4.340625 3.786510 20 H 3.205016 3.507395 4.330392 3.874619 3.785949 21 H 3.010809 2.776652 3.795924 2.232899 2.993465 22 H 3.646113 4.118780 5.150885 3.859540 4.312686 16 17 18 19 20 16 C 0.000000 17 H 1.092362 0.000000 18 H 1.091659 1.766380 0.000000 19 H 1.093482 1.765769 1.768380 0.000000 20 H 2.696726 3.701654 3.065301 2.455252 0.000000 21 H 4.248531 4.980097 4.451237 4.746548 3.066496 22 H 4.656537 5.587139 4.883344 4.750986 2.413220 21 22 21 H 0.000000 22 H 1.831423 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.735483 -0.923765 -0.023211 2 5 0 2.194163 0.792770 0.005885 3 1 0 2.303247 1.061585 1.163144 4 1 0 1.281996 1.500461 -0.414475 5 1 0 3.091040 0.915869 -0.771813 6 6 0 0.696651 -0.193925 -0.598008 7 6 0 -0.688625 0.026120 0.002658 8 6 0 -1.512667 -1.215318 -0.414090 9 1 0 -2.539279 -1.117729 -0.053223 10 1 0 -1.549792 -1.325191 -1.501158 11 1 0 -1.088747 -2.129984 0.005055 12 6 0 -0.671874 0.138592 1.533336 13 1 0 -1.691626 0.275483 1.900396 14 1 0 -0.273238 -0.761232 2.005976 15 1 0 -0.074988 0.989541 1.862975 16 6 0 -1.339842 1.280796 -0.602059 17 1 0 -2.374807 1.371357 -0.264568 18 1 0 -0.808226 2.186450 -0.303906 19 1 0 -1.347792 1.236745 -1.694625 20 1 0 0.719270 -0.088113 -1.678384 21 1 0 1.636167 -1.303729 0.983378 22 1 0 2.431199 -1.450363 -0.659951 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5420559 1.9151142 1.7861862 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.8442262845 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.13D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. 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) = -262.558921847 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 279 NBasis= 279 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 279 NOA= 28 NOB= 28 NVA= 251 NVB= 251 **** Warning!!: The largest alpha MO coefficient is 0.68708317D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=780848571. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 1.02D-14 1.45D-09 XBig12= 8.56D-02 1.23D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.02D-14 1.45D-09 XBig12= 1.00D-02 2.26D-02. 63 vectors produced by pass 2 Test12= 1.02D-14 1.45D-09 XBig12= 8.80D-05 1.55D-03. 63 vectors produced by pass 3 Test12= 1.02D-14 1.45D-09 XBig12= 3.34D-07 6.15D-05. 63 vectors produced by pass 4 Test12= 1.02D-14 1.45D-09 XBig12= 5.94D-10 2.42D-06. 35 vectors produced by pass 5 Test12= 1.02D-14 1.45D-09 XBig12= 6.41D-13 9.80D-08. 4 vectors produced by pass 6 Test12= 1.02D-14 1.45D-09 XBig12= 4.57D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 354 with 69 vectors. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.22950 -10.20639 -10.17942 -10.17404 -10.16832 Alpha occ. eigenvalues -- -10.16606 -6.69291 -0.85841 -0.78543 -0.70189 Alpha occ. eigenvalues -- -0.70048 -0.62945 -0.55441 -0.51187 -0.49371 Alpha occ. eigenvalues -- -0.47149 -0.44705 -0.43953 -0.41158 -0.40164 Alpha occ. eigenvalues -- -0.39367 -0.38003 -0.35573 -0.34914 -0.34396 Alpha occ. eigenvalues -- -0.31556 -0.30762 -0.29330 Alpha virt. eigenvalues -- -0.01629 -0.00472 0.01429 0.01763 0.02556 Alpha virt. eigenvalues -- 0.03736 0.04237 0.04466 0.04927 0.05266 Alpha virt. eigenvalues -- 0.06550 0.07485 0.08120 0.08258 0.08605 Alpha virt. eigenvalues -- 0.08750 0.09623 0.10195 0.11138 0.11694 Alpha virt. eigenvalues -- 0.12097 0.12255 0.14152 0.14403 0.15497 Alpha virt. eigenvalues -- 0.16427 0.16928 0.17866 0.18194 0.18755 Alpha virt. eigenvalues -- 0.19290 0.19761 0.20406 0.20718 0.22101 Alpha virt. eigenvalues -- 0.22760 0.22942 0.23753 0.24299 0.25054 Alpha virt. eigenvalues -- 0.25727 0.26539 0.26785 0.27461 0.28955 Alpha virt. eigenvalues -- 0.29490 0.30103 0.31854 0.34198 0.35189 Alpha virt. eigenvalues -- 0.36266 0.38107 0.39114 0.39723 0.42265 Alpha virt. eigenvalues -- 0.42629 0.44827 0.45737 0.46237 0.48132 Alpha virt. eigenvalues -- 0.48595 0.49396 0.50821 0.52161 0.53527 Alpha virt. eigenvalues -- 0.54860 0.55589 0.56742 0.57839 0.58158 Alpha virt. eigenvalues -- 0.60081 0.60425 0.61605 0.62515 0.62940 Alpha virt. eigenvalues -- 0.63398 0.63878 0.64758 0.65547 0.66124 Alpha virt. eigenvalues -- 0.67080 0.68584 0.69135 0.71060 0.73186 Alpha virt. eigenvalues -- 0.74771 0.75006 0.76124 0.76658 0.78501 Alpha virt. eigenvalues -- 0.79922 0.81437 0.84724 0.86879 0.88263 Alpha virt. eigenvalues -- 0.89102 0.91221 0.93436 0.93682 0.96655 Alpha virt. eigenvalues -- 1.00312 1.02005 1.03037 1.04455 1.07425 Alpha virt. eigenvalues -- 1.09558 1.11429 1.11916 1.13530 1.18143 Alpha virt. eigenvalues -- 1.18772 1.19552 1.22061 1.22233 1.24717 Alpha virt. eigenvalues -- 1.24788 1.30484 1.32917 1.35429 1.36198 Alpha virt. eigenvalues -- 1.36945 1.38276 1.40968 1.43431 1.45275 Alpha virt. eigenvalues -- 1.47183 1.49212 1.50581 1.50906 1.54037 Alpha virt. eigenvalues -- 1.57340 1.63502 1.66797 1.73282 1.77057 Alpha virt. eigenvalues -- 1.79139 1.81353 1.82548 1.84220 1.86552 Alpha virt. eigenvalues -- 1.88665 1.91061 1.92218 1.92893 1.95112 Alpha virt. eigenvalues -- 1.98572 2.00037 2.01281 2.05763 2.06111 Alpha virt. eigenvalues -- 2.07471 2.11499 2.12132 2.15041 2.19640 Alpha virt. eigenvalues -- 2.21545 2.23450 2.24945 2.25276 2.26716 Alpha virt. eigenvalues -- 2.28600 2.31361 2.32439 2.34236 2.35653 Alpha virt. eigenvalues -- 2.36795 2.37922 2.40103 2.41154 2.41205 Alpha virt. eigenvalues -- 2.41988 2.43965 2.45951 2.47405 2.49695 Alpha virt. eigenvalues -- 2.50614 2.54509 2.59274 2.60066 2.66118 Alpha virt. eigenvalues -- 2.66357 2.70904 2.72126 2.74159 2.76164 Alpha virt. eigenvalues -- 2.79396 2.80325 2.86760 2.88917 2.92760 Alpha virt. eigenvalues -- 2.92902 2.94948 2.99083 3.01588 3.07769 Alpha virt. eigenvalues -- 3.12863 3.15353 3.17125 3.21501 3.22600 Alpha virt. eigenvalues -- 3.26240 3.26881 3.28509 3.31470 3.32107 Alpha virt. eigenvalues -- 3.33288 3.36640 3.38484 3.45111 3.47289 Alpha virt. eigenvalues -- 3.52520 3.54774 3.55872 3.57076 3.58552 Alpha virt. eigenvalues -- 3.59510 3.62023 3.64262 3.65502 3.65606 Alpha virt. eigenvalues -- 3.67311 3.69494 3.73998 3.75659 3.78426 Alpha virt. eigenvalues -- 3.81475 3.87642 3.87948 3.93768 3.95638 Alpha virt. eigenvalues -- 4.01195 4.02176 4.14640 4.22097 4.22798 Alpha virt. eigenvalues -- 4.23156 4.24679 4.29446 4.30944 4.35241 Alpha virt. eigenvalues -- 4.44999 4.51051 4.52507 4.86666 14.83938 Alpha virt. eigenvalues -- 23.77209 23.93158 24.01310 24.05284 24.06211 Alpha virt. eigenvalues -- 24.10244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.378355 0.125002 -0.025277 -0.094736 0.011028 0.165952 2 B 0.125002 3.779526 0.450986 0.309506 0.469127 0.023874 3 H -0.025277 0.450986 0.678719 -0.021591 -0.014201 0.011261 4 H -0.094736 0.309506 -0.021591 0.682392 -0.017588 0.107621 5 H 0.011028 0.469127 -0.014201 -0.017588 0.677051 -0.094743 6 C 0.165952 0.023874 0.011261 0.107621 -0.094743 5.648059 7 C 0.127797 -0.009411 -0.041793 0.027817 0.016526 -0.203067 8 C 0.050153 -0.021257 -0.002236 0.000982 0.001274 -0.029300 9 H -0.000416 0.000515 0.000018 -0.000155 0.000007 0.030876 10 H -0.001755 0.001054 0.000012 0.000030 0.000008 -0.017703 11 H 0.003537 -0.001159 0.000051 -0.000089 0.000000 -0.021883 12 C -0.063229 -0.014673 0.013460 -0.036490 -0.009028 0.156757 13 H 0.001982 0.000900 0.000110 -0.000046 0.000009 0.030907 14 H -0.019729 -0.000485 0.000467 0.000418 0.000001 -0.008874 15 H -0.002580 -0.002768 -0.001279 -0.000374 -0.000028 -0.003866 16 C -0.095909 0.005428 -0.002813 0.008778 0.007725 -0.000910 17 H -0.002120 -0.000037 -0.000036 0.000123 -0.000006 0.032133 18 H -0.003096 -0.005005 0.000125 0.002432 -0.000146 -0.016936 19 H 0.008621 0.000981 0.000046 -0.001119 0.000006 -0.028419 20 H -0.029835 -0.002723 0.001371 -0.022547 0.002303 0.393981 21 H 0.416194 -0.004299 -0.011802 0.001183 0.003190 -0.101411 22 H 0.371288 -0.014135 0.002033 0.002916 -0.011315 0.034027 7 8 9 10 11 12 1 C 0.127797 0.050153 -0.000416 -0.001755 0.003537 -0.063229 2 B -0.009411 -0.021257 0.000515 0.001054 -0.001159 -0.014673 3 H -0.041793 -0.002236 0.000018 0.000012 0.000051 0.013460 4 H 0.027817 0.000982 -0.000155 0.000030 -0.000089 -0.036490 5 H 0.016526 0.001274 0.000007 0.000008 0.000000 -0.009028 6 C -0.203067 -0.029300 0.030876 -0.017703 -0.021883 0.156757 7 C 5.235723 0.220938 -0.048781 0.005119 -0.002557 -0.049284 8 C 0.220938 5.343688 0.424907 0.381008 0.398412 -0.088004 9 H -0.048781 0.424907 0.553766 -0.028925 -0.028047 -0.019533 10 H 0.005119 0.381008 -0.028925 0.557625 -0.028660 0.027376 11 H -0.002557 0.398412 -0.028047 -0.028660 0.544921 -0.020836 12 C -0.049284 -0.088004 -0.019533 0.027376 -0.020836 5.531753 13 H -0.012016 -0.023961 0.001962 0.000072 -0.000004 0.407065 14 H 0.005346 -0.011779 0.000077 -0.000036 0.001317 0.380854 15 H -0.023827 0.021674 0.000047 -0.000359 -0.000002 0.419624 16 C 0.221235 -0.138892 -0.013240 -0.019860 0.026385 -0.102123 17 H -0.032277 -0.014799 0.002115 -0.000098 0.000092 -0.022899 18 H -0.007717 0.023246 0.000079 0.000007 -0.000397 -0.009002 19 H 0.004618 -0.014793 0.000014 0.001501 -0.000034 0.025208 20 H -0.037352 -0.015756 -0.000045 0.002031 -0.000021 0.012130 21 H 0.078692 -0.010602 -0.000029 0.000044 -0.000670 -0.030387 22 H -0.027347 -0.000072 0.000048 0.000130 0.000069 0.007725 13 14 15 16 17 18 1 C 0.001982 -0.019729 -0.002580 -0.095909 -0.002120 -0.003096 2 B 0.000900 -0.000485 -0.002768 0.005428 -0.000037 -0.005005 3 H 0.000110 0.000467 -0.001279 -0.002813 -0.000036 0.000125 4 H -0.000046 0.000418 -0.000374 0.008778 0.000123 0.002432 5 H 0.000009 0.000001 -0.000028 0.007725 -0.000006 -0.000146 6 C 0.030907 -0.008874 -0.003866 -0.000910 0.032133 -0.016936 7 C -0.012016 0.005346 -0.023827 0.221235 -0.032277 -0.007717 8 C -0.023961 -0.011779 0.021674 -0.138892 -0.014799 0.023246 9 H 0.001962 0.000077 0.000047 -0.013240 0.002115 0.000079 10 H 0.000072 -0.000036 -0.000359 -0.019860 -0.000098 0.000007 11 H -0.000004 0.001317 -0.000002 0.026385 0.000092 -0.000397 12 C 0.407065 0.380854 0.419624 -0.102123 -0.022899 -0.009002 13 H 0.553674 -0.029986 -0.028722 -0.025907 0.001579 -0.000269 14 H -0.029986 0.565938 -0.027590 0.027646 0.000041 -0.000119 15 H -0.028722 -0.027590 0.518677 -0.020159 0.000107 0.001450 16 C -0.025907 0.027646 -0.020159 5.408315 0.418793 0.396523 17 H 0.001579 0.000041 0.000107 0.418793 0.553143 -0.027839 18 H -0.000269 -0.000119 0.001450 0.396523 -0.027839 0.536406 19 H 0.000145 -0.000413 -0.000053 0.375554 -0.029906 -0.027384 20 H -0.000180 -0.000251 -0.000027 0.007708 -0.000350 0.000353 21 H -0.000157 0.000119 -0.000495 0.008193 -0.000014 -0.000008 22 H 0.000004 0.000371 -0.000036 -0.000455 0.000016 -0.000015 19 20 21 22 1 C 0.008621 -0.029835 0.416194 0.371288 2 B 0.000981 -0.002723 -0.004299 -0.014135 3 H 0.000046 0.001371 -0.011802 0.002033 4 H -0.001119 -0.022547 0.001183 0.002916 5 H 0.000006 0.002303 0.003190 -0.011315 6 C -0.028419 0.393981 -0.101411 0.034027 7 C 0.004618 -0.037352 0.078692 -0.027347 8 C -0.014793 -0.015756 -0.010602 -0.000072 9 H 0.000014 -0.000045 -0.000029 0.000048 10 H 0.001501 0.002031 0.000044 0.000130 11 H -0.000034 -0.000021 -0.000670 0.000069 12 C 0.025208 0.012130 -0.030387 0.007725 13 H 0.000145 -0.000180 -0.000157 0.000004 14 H -0.000413 -0.000251 0.000119 0.000371 15 H -0.000053 -0.000027 -0.000495 -0.000036 16 C 0.375554 0.007708 0.008193 -0.000455 17 H -0.029906 -0.000350 -0.000014 0.000016 18 H -0.027384 0.000353 -0.000008 -0.000015 19 H 0.561985 0.003474 0.000005 -0.000028 20 H 0.003474 0.559756 0.006726 -0.009684 21 H 0.000005 0.006726 0.576402 -0.038040 22 H -0.000028 -0.009684 -0.038040 0.563435 Mulliken charges: 1 1 C -0.321228 2 B -0.090947 3 H -0.037633 4 H 0.050536 5 H -0.041202 6 C -0.108338 7 C 0.551618 8 C -0.494831 9 H 0.124741 10 H 0.121380 11 H 0.129578 12 C -0.516464 13 H 0.122839 14 H 0.116665 15 H 0.150588 16 C -0.492014 17 H 0.122238 18 H 0.137312 19 H 0.119991 20 H 0.128940 21 H 0.107165 22 H 0.119065 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.094999 2 B -0.119246 6 C 0.020602 7 C 0.551618 8 C -0.119131 12 C -0.126372 16 C -0.112473 APT charges: 1 1 C -0.645969 2 B -0.803319 3 H 0.141884 4 H 0.048025 5 H 0.320977 6 C -0.361281 7 C -0.252984 8 C -0.998023 9 H 0.437310 10 H 0.351271 11 H 0.314632 12 C -0.943848 13 H 0.434673 14 H 0.309801 15 H 0.320900 16 C -1.007979 17 H 0.438682 18 H 0.316173 19 H 0.344457 20 H 0.383198 21 H 0.303170 22 H 0.548249 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.205451 2 B -0.292433 6 C 0.021917 7 C -0.252984 8 C 0.105190 12 C 0.121526 16 C 0.091333 Electronic spatial extent (au): = 887.8521 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5360 Y= -1.5926 Z= -0.5235 Tot= 3.0401 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.1257 YY= -50.1891 ZZ= -47.9871 XY= -4.6137 XZ= -0.7562 YZ= -0.2045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0251 YY= 0.9115 ZZ= 3.1136 XY= -4.6137 XZ= -0.7562 YZ= -0.2045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.1208 YYY= -7.6816 ZZZ= -3.9526 XYY= -6.2435 XXY= -13.6262 XXZ= 0.1715 XZZ= -5.1821 YZZ= -4.1479 YYZ= 1.4364 XYZ= 0.1169 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.1224 YYYY= -334.7662 ZZZZ= -263.7553 XXXY= -46.6140 XXXZ= -6.8868 YYYX= -20.2629 YYYZ= -1.0744 ZZZX= 0.4957 ZZZY= -0.4277 XXYY= -185.8105 XXZZ= -171.3709 YYZZ= -100.5041 XXYZ= 3.4714 YYXZ= -0.1584 ZZXY= -9.1017 N-N= 3.218442262845D+02 E-N=-1.249425482857D+03 KE= 2.611635581094D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 134.685 2.682 134.772 5.130 -1.032 120.489 Calling FoFJK, ICntrl= 100127 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 -0.000004064 0.000016407 0.002715631 2 5 -0.000009374 0.000002660 -0.002715327 3 1 -0.000010142 0.000009538 0.000004219 4 1 0.000005139 -0.000004831 -0.000011403 5 1 0.000002768 0.000000182 0.000000562 6 6 0.000031365 0.000000774 0.000001669 7 6 -0.000032269 0.000008590 -0.000012788 8 6 0.000007127 0.000000872 0.000002781 9 1 -0.000004772 0.000002185 -0.000000335 10 1 -0.000000438 -0.000002419 -0.000001236 11 1 -0.000006888 0.000001306 0.000001885 12 6 0.000011984 -0.000003756 0.000000561 13 1 0.000005413 -0.000001573 -0.000000803 14 1 0.000002480 0.000003631 -0.000006316 15 1 0.000000174 -0.000001856 -0.000001703 16 6 0.000008216 -0.000006072 0.000000897 17 1 0.000000202 -0.000002294 0.000000062 18 1 -0.000002316 -0.000000966 0.000001882 19 1 -0.000000484 -0.000005247 0.000003121 20 1 -0.000000614 0.000002133 0.000010360 21 1 -0.000001076 -0.000014450 0.000015530 22 1 -0.000002430 -0.000004815 -0.000009251 ------------------------------------------------------------------- Cartesian Forces: Max 0.002715631 RMS 0.000472773 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002723384 RMS 0.000262139 Search for a saddle point. Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01671 0.00163 0.00307 0.00333 0.00390 Eigenvalues --- 0.00668 0.01925 0.02597 0.02858 0.03427 Eigenvalues --- 0.04479 0.04506 0.04520 0.04606 0.04639 Eigenvalues --- 0.04663 0.04689 0.04919 0.05175 0.05612 Eigenvalues --- 0.05938 0.06689 0.09387 0.10222 0.11786 Eigenvalues --- 0.11844 0.11925 0.12150 0.12561 0.12665 Eigenvalues --- 0.13083 0.14052 0.14167 0.14460 0.14579 Eigenvalues --- 0.15278 0.17658 0.18018 0.19585 0.20693 Eigenvalues --- 0.23275 0.23710 0.26149 0.26783 0.26974 Eigenvalues --- 0.31376 0.32952 0.33079 0.33148 0.33254 Eigenvalues --- 0.33403 0.33570 0.34095 0.34183 0.34429 Eigenvalues --- 0.34522 0.35039 0.35992 0.36601 0.59427 Eigenvectors required to have negative eigenvalues: R1 A8 A7 D7 D14 1 -0.46376 -0.37023 0.26570 -0.26368 -0.26166 A9 D6 D13 D1 A3 1 0.24098 0.22174 0.21306 -0.19313 0.15453 RFO step: Lambda0=9.673213679D-05 Lambda=-7.50871813D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01124364 RMS(Int)= 0.00016761 Iteration 2 RMS(Cart)= 0.00016414 RMS(Int)= 0.00007967 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35804 -0.00272 0.00000 0.00773 0.00773 3.36578 R2 2.63360 -0.00000 0.00000 -0.00959 -0.00959 2.62401 R3 2.04183 -0.00001 0.00000 -0.00004 -0.00004 2.04179 R4 2.04122 0.00000 0.00000 -0.00013 -0.00013 2.04109 R5 2.25457 -0.00001 0.00000 0.00155 0.00155 2.25612 R6 2.32181 -0.00000 0.00000 -0.00991 -0.00991 2.31190 R7 2.25532 -0.00000 0.00000 0.00105 0.00105 2.25637 R8 2.88343 0.00000 0.00000 -0.00231 -0.00231 2.88113 R9 2.05183 0.00000 0.00000 -0.00017 -0.00017 2.05166 R10 2.92383 -0.00000 0.00000 0.00097 0.00097 2.92480 R11 2.90053 0.00002 0.00000 0.00004 0.00004 2.90057 R12 2.90550 0.00001 0.00000 0.00005 0.00005 2.90555 R13 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R14 2.06592 0.00000 0.00000 -0.00004 -0.00004 2.06588 R15 2.06318 -0.00000 0.00000 0.00005 0.00005 2.06323 R16 2.06436 0.00000 0.00000 -0.00002 -0.00002 2.06434 R17 2.06316 0.00001 0.00000 0.00012 0.00012 2.06329 R18 2.06062 -0.00000 0.00000 -0.00002 -0.00002 2.06061 R19 2.06426 0.00000 0.00000 0.00006 0.00006 2.06432 R20 2.06294 0.00000 0.00000 -0.00041 -0.00041 2.06253 R21 2.06638 0.00000 0.00000 -0.00002 -0.00002 2.06636 A1 1.25906 -0.00001 0.00000 0.00638 0.00640 1.26546 A2 1.92641 0.00001 0.00000 -0.00454 -0.00457 1.92184 A3 1.89055 -0.00000 0.00000 -0.01229 -0.01232 1.87822 A4 2.09426 -0.00000 0.00000 0.00233 0.00232 2.09658 A5 2.08551 0.00000 0.00000 0.00331 0.00332 2.08883 A6 2.02298 0.00000 0.00000 -0.00008 -0.00019 2.02279 A7 1.83085 0.00001 0.00000 -0.01955 -0.01975 1.81110 A8 1.93816 -0.00002 0.00000 0.03325 0.03331 1.97148 A9 1.85765 0.00000 0.00000 -0.01428 -0.01454 1.84312 A10 1.84415 0.00000 0.00000 0.00578 0.00593 1.85008 A11 2.14138 -0.00001 0.00000 -0.00913 -0.00968 2.13170 A12 1.84997 0.00001 0.00000 0.00999 0.01000 1.85997 A13 2.20173 0.00001 0.00000 0.00298 0.00287 2.20460 A14 2.03297 0.00000 0.00000 0.00320 0.00308 2.03606 A15 1.97856 -0.00001 0.00000 0.00332 0.00321 1.98177 A16 1.83567 -0.00001 0.00000 -0.00137 -0.00137 1.83429 A17 1.97495 0.00000 0.00000 0.00040 0.00040 1.97535 A18 1.92557 0.00001 0.00000 0.00147 0.00147 1.92705 A19 1.91051 0.00000 0.00000 -0.00023 -0.00023 1.91028 A20 1.89995 -0.00000 0.00000 -0.00082 -0.00082 1.89913 A21 1.91458 -0.00000 0.00000 0.00041 0.00041 1.91499 A22 1.91751 0.00000 0.00000 -0.00035 -0.00035 1.91716 A23 1.94610 0.00000 0.00000 0.00011 0.00011 1.94621 A24 1.94120 0.00000 0.00000 0.00004 0.00004 1.94124 A25 1.88126 -0.00000 0.00000 -0.00002 -0.00002 1.88124 A26 1.88901 0.00000 0.00000 0.00015 0.00015 1.88916 A27 1.88676 -0.00000 0.00000 0.00009 0.00009 1.88684 A28 1.91142 0.00001 0.00000 0.00004 0.00004 1.91147 A29 1.95553 -0.00000 0.00000 0.00009 0.00009 1.95561 A30 1.94403 -0.00000 0.00000 -0.00032 -0.00032 1.94370 A31 1.87408 -0.00000 0.00000 -0.00031 -0.00031 1.87377 A32 1.88768 -0.00000 0.00000 0.00013 0.00013 1.88781 A33 1.88856 0.00000 0.00000 0.00038 0.00038 1.88894 A34 1.92563 0.00000 0.00000 -0.00054 -0.00054 1.92509 A35 1.94262 0.00000 0.00000 -0.00003 -0.00003 1.94259 A36 1.94248 0.00001 0.00000 -0.00008 -0.00008 1.94239 A37 1.88413 -0.00000 0.00000 0.00082 0.00082 1.88495 A38 1.88089 -0.00000 0.00000 0.00000 0.00000 1.88089 A39 1.88583 -0.00000 0.00000 -0.00013 -0.00013 1.88571 D1 2.05613 0.00000 0.00000 0.02360 0.02341 2.07954 D2 0.07193 -0.00000 0.00000 0.01208 0.01213 0.08406 D3 -1.93382 -0.00000 0.00000 -0.00850 -0.00833 -1.94215 D4 0.02911 0.00001 0.00000 0.01865 0.01848 0.04759 D5 -1.95509 0.00001 0.00000 0.00713 0.00720 -1.94789 D6 2.32235 0.00001 0.00000 -0.01345 -0.01326 2.30909 D7 -2.20274 0.00000 0.00000 0.03092 0.03069 -2.17206 D8 2.09625 0.00000 0.00000 0.01939 0.01940 2.11565 D9 0.09050 -0.00000 0.00000 -0.00118 -0.00106 0.08944 D10 -1.92910 -0.00002 0.00000 0.01048 0.01048 -1.91862 D11 1.63369 -0.00002 0.00000 -0.01760 -0.01761 1.61608 D12 -0.11968 -0.00002 0.00000 0.00801 0.00801 -0.11167 D13 -2.84008 -0.00001 0.00000 -0.02007 -0.02008 -2.86017 D14 2.58484 -0.00001 0.00000 0.02228 0.02230 2.60714 D15 -0.13556 -0.00001 0.00000 -0.00580 -0.00579 -0.14135 D16 -1.48533 -0.00001 0.00000 -0.01940 -0.01941 -1.50473 D17 0.59931 -0.00001 0.00000 -0.02034 -0.02035 0.57896 D18 2.75171 -0.00000 0.00000 -0.01840 -0.01841 2.73331 D19 1.24623 -0.00001 0.00000 0.00791 0.00792 1.25416 D20 -2.95232 -0.00001 0.00000 0.00697 0.00698 -2.94534 D21 -0.79991 -0.00001 0.00000 0.00891 0.00892 -0.79099 D22 -3.10314 -0.00000 0.00000 -0.00028 -0.00028 -3.10342 D23 -1.01855 -0.00000 0.00000 -0.00047 -0.00047 -1.01902 D24 1.08890 -0.00001 0.00000 -0.00026 -0.00026 1.08864 D25 1.05300 0.00000 0.00000 0.00017 0.00017 1.05316 D26 3.13758 -0.00000 0.00000 -0.00002 -0.00002 3.13756 D27 -1.03815 -0.00000 0.00000 0.00019 0.00019 -1.03795 D28 -1.03965 0.00000 0.00000 0.00030 0.00030 -1.03935 D29 1.04494 0.00000 0.00000 0.00011 0.00011 1.04505 D30 -3.13079 0.00000 0.00000 0.00032 0.00032 -3.13047 D31 -3.12288 0.00000 0.00000 -0.00170 -0.00170 -3.12458 D32 -1.04530 0.00000 0.00000 -0.00200 -0.00200 -1.04730 D33 1.07300 0.00000 0.00000 -0.00168 -0.00168 1.07132 D34 -1.08181 -0.00000 0.00000 -0.00332 -0.00332 -1.08513 D35 0.99577 -0.00000 0.00000 -0.00362 -0.00362 0.99215 D36 3.11408 -0.00000 0.00000 -0.00330 -0.00330 3.11077 D37 1.00184 -0.00000 0.00000 -0.00421 -0.00421 0.99763 D38 3.07942 -0.00000 0.00000 -0.00452 -0.00452 3.07491 D39 -1.08546 -0.00000 0.00000 -0.00420 -0.00420 -1.08965 D40 3.02229 -0.00000 0.00000 -0.00513 -0.00513 3.01716 D41 -1.16961 -0.00000 0.00000 -0.00448 -0.00448 -1.17409 D42 0.93516 -0.00000 0.00000 -0.00473 -0.00473 0.93043 D43 1.01634 0.00000 0.00000 -0.00383 -0.00383 1.01252 D44 3.10763 0.00000 0.00000 -0.00318 -0.00318 3.10445 D45 -1.07078 0.00000 0.00000 -0.00342 -0.00342 -1.07421 D46 -1.07378 0.00000 0.00000 -0.00330 -0.00330 -1.07707 D47 1.01751 0.00000 0.00000 -0.00265 -0.00265 1.01486 D48 3.12228 0.00000 0.00000 -0.00289 -0.00289 3.11939 Item Value Threshold Converged? Maximum Force 0.002723 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.073812 0.001800 NO RMS Displacement 0.011255 0.001200 NO Predicted change in Energy= 1.101296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002597 -0.003573 0.004386 2 5 0 -0.008688 -0.007821 1.785438 3 1 0 1.148797 0.016682 2.076981 4 1 0 -0.453448 -1.045232 2.257338 5 1 0 -0.762446 0.861727 2.103899 6 6 0 -0.619808 -1.174921 0.415080 7 6 0 -0.060254 -2.587387 0.287310 8 6 0 -0.468679 -3.056103 -1.130077 9 1 0 -0.136515 -4.084468 -1.290731 10 1 0 -1.553420 -3.030816 -1.263565 11 1 0 -0.017289 -2.426970 -1.899816 12 6 0 1.467327 -2.646806 0.424923 13 1 0 1.804542 -3.679142 0.306984 14 1 0 1.971120 -2.050325 -0.338312 15 1 0 1.792086 -2.292861 1.403842 16 6 0 -0.711152 -3.517837 1.323966 17 1 0 -0.404956 -4.551934 1.150162 18 1 0 -0.418921 -3.245750 2.339751 19 1 0 -1.802221 -3.478229 1.263338 20 1 0 -1.700638 -1.143763 0.512851 21 1 0 1.019167 -0.028936 -0.360785 22 1 0 -0.595977 0.833273 -0.324260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 B 1.781092 0.000000 3 H 2.368509 1.193888 0.000000 4 H 2.523652 1.223406 1.930642 0.000000 5 H 2.396244 1.194020 2.089899 1.937915 0.000000 6 C 1.388565 1.900912 2.703663 1.854295 2.649601 7 C 2.600017 2.983488 3.383179 2.532558 3.960991 8 C 3.290448 4.243093 4.726886 3.939342 5.088643 9 H 4.283735 5.108640 5.460122 4.682541 6.031595 10 H 3.632230 4.563016 5.267682 4.189182 5.207432 11 H 3.082083 4.408339 4.811040 4.402427 5.234551 12 C 3.051060 3.315699 3.150385 3.100349 4.483375 13 H 4.104677 4.353415 4.149940 3.979935 5.517049 14 H 2.860371 3.549898 3.283653 3.691361 4.681541 15 H 3.225149 2.934248 2.490165 2.706928 4.119119 16 C 3.821097 3.609241 4.064390 2.655442 4.448765 17 H 4.708130 4.605384 4.913796 3.677656 5.508642 18 H 4.017875 3.310549 3.629083 2.202332 4.128560 19 H 4.112853 3.941202 4.645957 2.954098 4.541243 20 H 2.111771 2.402610 3.451437 2.146725 2.726468 21 H 1.080467 2.379750 2.441637 3.171124 3.168927 22 H 1.080097 2.345884 3.078476 3.195894 2.434025 6 7 8 9 10 6 C 0.000000 7 C 1.524627 0.000000 8 C 2.439097 1.547738 0.000000 9 H 3.407173 2.176530 1.092555 0.000000 10 H 2.670924 2.198042 1.093216 1.765939 0.000000 11 H 2.699889 2.193423 1.091815 1.769887 1.768939 12 C 2.553953 1.534918 2.516678 2.753661 3.481863 13 H 3.487160 2.160968 2.760589 2.546504 3.763358 14 H 2.836696 2.192332 2.755194 3.080091 3.773571 15 H 2.836314 2.182786 3.480566 3.766973 4.341896 16 C 2.514692 1.537550 2.508847 2.736406 2.764403 17 H 3.462762 2.173195 2.727830 2.499708 3.075524 18 H 2.834263 2.185085 3.475363 3.736790 3.783804 19 H 2.724494 2.186476 2.772176 3.108918 2.578240 20 H 1.085690 2.196765 2.806061 3.787761 2.595823 21 H 2.145109 2.851465 3.459659 4.318303 4.055183 22 H 2.140101 3.515953 3.974014 5.032826 4.090254 11 12 13 14 15 11 H 0.000000 12 C 2.767097 0.000000 13 H 3.123615 1.092402 0.000000 14 H 2.556154 1.091844 1.759886 0.000000 15 H 3.769083 1.090426 1.767775 1.768044 0.000000 16 C 3.473357 2.512518 2.718270 3.480135 2.788037 17 H 3.737395 2.767838 2.520833 3.757570 3.161449 18 H 4.336547 2.753767 3.043642 3.783300 2.583114 19 H 3.781094 3.476226 3.736806 4.340770 3.787332 20 H 3.209555 3.507545 4.330914 3.876614 3.783307 21 H 3.032066 2.769734 3.792985 2.234443 2.972654 22 H 3.666938 4.114541 5.150033 3.860741 4.296731 16 17 18 19 20 16 C 0.000000 17 H 1.092392 0.000000 18 H 1.091444 1.766758 0.000000 19 H 1.093469 1.765786 1.768115 0.000000 20 H 2.696890 3.701430 3.065732 2.454237 0.000000 21 H 4.243209 4.976806 4.439470 4.742956 3.066500 22 H 4.654253 5.586668 4.875113 4.750214 2.414477 21 22 21 H 0.000000 22 H 1.831237 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.729986 -0.926925 -0.027554 2 5 0 2.194817 0.792136 0.004889 3 1 0 2.325110 1.029357 1.167696 4 1 0 1.307264 1.534045 -0.393284 5 1 0 3.097804 0.895328 -0.769481 6 6 0 0.692566 -0.203115 -0.600243 7 6 0 -0.688743 0.026446 0.002895 8 6 0 -1.524686 -1.204115 -0.424199 9 1 0 -2.550123 -1.099763 -0.061894 10 1 0 -1.563449 -1.304346 -1.512121 11 1 0 -1.109140 -2.126253 -0.013049 12 6 0 -0.670386 0.125270 1.534518 13 1 0 -1.688269 0.271694 1.903048 14 1 0 -0.283263 -0.783718 1.999276 15 1 0 -0.062793 0.965838 1.871125 16 6 0 -1.329684 1.291575 -0.590995 17 1 0 -2.364783 1.385592 -0.254765 18 1 0 -0.792155 2.190244 -0.283251 19 1 0 -1.335603 1.258053 -1.683934 20 1 0 0.720491 -0.081996 -1.678794 21 1 0 1.635544 -1.305355 0.980057 22 1 0 2.434957 -1.444218 -0.661614 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5411218 1.9144834 1.7854111 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.7641045376 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.11D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262236/Gau-222373.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999989 -0.003971 -0.000186 0.002437 Ang= -0.53 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. 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) = -262.558904058 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119963 0.000180123 0.000060516 2 5 0.000098476 0.000277535 -0.000147878 3 1 -0.000001425 -0.000018171 0.000022179 4 1 -0.000046327 -0.000156448 -0.000063960 5 1 -0.000023439 -0.000032187 0.000037263 6 6 -0.000113402 -0.000171723 0.000230255 7 6 -0.000010500 -0.000033282 -0.000056674 8 6 0.000009723 -0.000013243 0.000005330 9 1 0.000000196 -0.000000916 -0.000004349 10 1 0.000000333 0.000000674 0.000002345 11 1 -0.000000045 -0.000000297 -0.000001202 12 6 -0.000001555 0.000003166 -0.000001873 13 1 0.000000171 0.000000757 0.000000936 14 1 -0.000001903 0.000001681 -0.000000705 15 1 0.000003123 -0.000000539 0.000002054 16 6 -0.000000626 0.000006437 0.000003675 17 1 0.000001264 0.000000780 0.000001876 18 1 0.000002140 0.000001258 0.000002820 19 1 0.000000865 -0.000001214 0.000000796 20 1 -0.000024178 -0.000012217 -0.000049785 21 1 -0.000011317 -0.000018538 -0.000026653 22 1 -0.000001538 -0.000013637 -0.000016969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277535 RMS 0.000067275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286102 RMS 0.000045201 Search for a saddle point. Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01264 0.00156 0.00304 0.00332 0.00376 Eigenvalues --- 0.00648 0.01911 0.02596 0.02857 0.03427 Eigenvalues --- 0.04479 0.04506 0.04520 0.04606 0.04639 Eigenvalues --- 0.04662 0.04688 0.04918 0.05165 0.05612 Eigenvalues --- 0.05911 0.06689 0.09458 0.10225 0.11786 Eigenvalues --- 0.11843 0.11925 0.12150 0.12561 0.12665 Eigenvalues --- 0.13080 0.14048 0.14152 0.14460 0.14579 Eigenvalues --- 0.15278 0.17658 0.18019 0.19585 0.20694 Eigenvalues --- 0.23275 0.23710 0.26149 0.26783 0.26974 Eigenvalues --- 0.31377 0.32952 0.33079 0.33150 0.33255 Eigenvalues --- 0.33403 0.33571 0.34095 0.34183 0.34437 Eigenvalues --- 0.34551 0.35059 0.35993 0.36606 0.59435 Eigenvectors required to have negative eigenvalues: R1 A8 A7 D14 D7 1 0.46358 0.35652 -0.27174 0.26985 0.26421 A9 D13 D6 D1 A3 1 -0.24168 -0.21680 -0.21481 0.19375 -0.16102 RFO step: Lambda0=7.725699532D-06 Lambda=-1.59634343D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00328181 RMS(Int)= 0.00001559 Iteration 2 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000711 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36578 -0.00015 0.00000 0.01025 0.01025 3.37602 R2 2.62401 0.00029 0.00000 -0.00244 -0.00244 2.62157 R3 2.04179 -0.00000 0.00000 -0.00005 -0.00005 2.04173 R4 2.04109 -0.00001 0.00000 -0.00009 -0.00009 2.04100 R5 2.25612 0.00000 0.00000 0.00031 0.00031 2.25643 R6 2.31190 0.00012 0.00000 -0.00206 -0.00206 2.30984 R7 2.25637 0.00000 0.00000 0.00007 0.00007 2.25644 R8 2.88113 0.00004 0.00000 -0.00034 -0.00034 2.88079 R9 2.05166 0.00002 0.00000 0.00003 0.00003 2.05168 R10 2.92480 -0.00000 0.00000 0.00017 0.00017 2.92497 R11 2.90057 -0.00000 0.00000 -0.00001 -0.00001 2.90057 R12 2.90555 0.00000 0.00000 0.00003 0.00003 2.90558 R13 2.06463 0.00000 0.00000 0.00001 0.00001 2.06464 R14 2.06588 -0.00000 0.00000 -0.00001 -0.00001 2.06587 R15 2.06323 0.00000 0.00000 0.00002 0.00002 2.06325 R16 2.06434 -0.00000 0.00000 -0.00001 -0.00001 2.06433 R17 2.06329 -0.00000 0.00000 0.00003 0.00003 2.06332 R18 2.06061 0.00000 0.00000 0.00002 0.00002 2.06063 R19 2.06432 -0.00000 0.00000 0.00001 0.00001 2.06433 R20 2.06253 0.00000 0.00000 -0.00011 -0.00011 2.06242 R21 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A1 1.26546 -0.00006 0.00000 0.00065 0.00065 1.26611 A2 1.92184 0.00003 0.00000 -0.00160 -0.00160 1.92023 A3 1.87822 0.00003 0.00000 -0.00481 -0.00481 1.87341 A4 2.09658 0.00001 0.00000 0.00093 0.00093 2.09751 A5 2.08883 -0.00000 0.00000 0.00116 0.00115 2.08998 A6 2.02279 -0.00001 0.00000 0.00056 0.00055 2.02334 A7 1.81110 0.00006 0.00000 -0.00712 -0.00714 1.80397 A8 1.97148 -0.00025 0.00000 0.00665 0.00666 1.97813 A9 1.84312 0.00010 0.00000 -0.00412 -0.00414 1.83898 A10 1.85008 0.00003 0.00000 0.00241 0.00242 1.85250 A11 2.13170 -0.00002 0.00000 -0.00155 -0.00160 2.13010 A12 1.85997 0.00004 0.00000 0.00446 0.00446 1.86443 A13 2.20460 0.00000 0.00000 0.00036 0.00035 2.20495 A14 2.03606 -0.00000 0.00000 0.00064 0.00064 2.03669 A15 1.98177 -0.00001 0.00000 0.00079 0.00079 1.98256 A16 1.83429 0.00001 0.00000 -0.00005 -0.00005 1.83424 A17 1.97535 -0.00000 0.00000 -0.00010 -0.00010 1.97525 A18 1.92705 -0.00001 0.00000 0.00025 0.00025 1.92730 A19 1.91028 -0.00001 0.00000 -0.00000 -0.00000 1.91028 A20 1.89913 0.00000 0.00000 -0.00021 -0.00021 1.89892 A21 1.91499 0.00000 0.00000 0.00009 0.00009 1.91508 A22 1.91716 0.00001 0.00000 -0.00004 -0.00004 1.91712 A23 1.94621 -0.00000 0.00000 0.00000 0.00000 1.94621 A24 1.94124 0.00000 0.00000 0.00001 0.00001 1.94125 A25 1.88124 -0.00000 0.00000 0.00001 0.00001 1.88125 A26 1.88916 -0.00000 0.00000 0.00003 0.00003 1.88919 A27 1.88684 0.00000 0.00000 -0.00000 -0.00000 1.88684 A28 1.91147 -0.00000 0.00000 0.00005 0.00005 1.91152 A29 1.95561 -0.00000 0.00000 0.00002 0.00002 1.95564 A30 1.94370 0.00000 0.00000 -0.00010 -0.00010 1.94360 A31 1.87377 0.00000 0.00000 -0.00008 -0.00008 1.87370 A32 1.88781 -0.00000 0.00000 0.00001 0.00001 1.88782 A33 1.88894 0.00000 0.00000 0.00010 0.00010 1.88903 A34 1.92509 0.00000 0.00000 -0.00015 -0.00015 1.92494 A35 1.94259 -0.00000 0.00000 0.00004 0.00004 1.94262 A36 1.94239 0.00000 0.00000 -0.00004 -0.00004 1.94235 A37 1.88495 -0.00000 0.00000 0.00018 0.00018 1.88514 A38 1.88089 -0.00000 0.00000 0.00000 0.00000 1.88090 A39 1.88571 0.00000 0.00000 -0.00003 -0.00003 1.88568 D1 2.07954 -0.00002 0.00000 0.00803 0.00801 2.08755 D2 0.08406 0.00002 0.00000 0.00623 0.00623 0.09029 D3 -1.94215 0.00005 0.00000 -0.00008 -0.00006 -1.94221 D4 0.04759 -0.00002 0.00000 0.00659 0.00657 0.05416 D5 -1.94789 0.00002 0.00000 0.00478 0.00479 -1.94310 D6 2.30909 0.00005 0.00000 -0.00152 -0.00150 2.30758 D7 -2.17206 -0.00004 0.00000 0.01033 0.01030 -2.16175 D8 2.11565 -0.00000 0.00000 0.00852 0.00852 2.12417 D9 0.08944 0.00003 0.00000 0.00222 0.00223 0.09167 D10 -1.91862 -0.00000 0.00000 0.00133 0.00133 -1.91729 D11 1.61608 0.00002 0.00000 -0.00441 -0.00441 1.61166 D12 -0.11167 -0.00000 0.00000 -0.00037 -0.00038 -0.11205 D13 -2.86017 0.00002 0.00000 -0.00612 -0.00612 -2.86628 D14 2.60714 -0.00001 0.00000 0.00687 0.00688 2.61402 D15 -0.14135 0.00001 0.00000 0.00113 0.00113 -0.14022 D16 -1.50473 0.00001 0.00000 -0.00282 -0.00282 -1.50755 D17 0.57896 0.00001 0.00000 -0.00291 -0.00291 0.57605 D18 2.73331 0.00001 0.00000 -0.00267 -0.00267 2.73063 D19 1.25416 -0.00001 0.00000 0.00275 0.00275 1.25690 D20 -2.94534 -0.00001 0.00000 0.00266 0.00266 -2.94268 D21 -0.79099 -0.00002 0.00000 0.00289 0.00289 -0.78810 D22 -3.10342 0.00000 0.00000 0.00023 0.00023 -3.10319 D23 -1.01902 0.00000 0.00000 0.00022 0.00022 -1.01881 D24 1.08864 0.00000 0.00000 0.00022 0.00022 1.08886 D25 1.05316 0.00000 0.00000 0.00038 0.00038 1.05355 D26 3.13756 0.00000 0.00000 0.00037 0.00037 3.13793 D27 -1.03795 -0.00000 0.00000 0.00037 0.00037 -1.03759 D28 -1.03935 -0.00000 0.00000 0.00040 0.00040 -1.03894 D29 1.04505 -0.00000 0.00000 0.00038 0.00038 1.04544 D30 -3.13047 -0.00000 0.00000 0.00039 0.00039 -3.13008 D31 -3.12458 -0.00001 0.00000 -0.00069 -0.00069 -3.12527 D32 -1.04730 -0.00001 0.00000 -0.00073 -0.00073 -1.04804 D33 1.07132 -0.00001 0.00000 -0.00067 -0.00067 1.07065 D34 -1.08513 0.00000 0.00000 -0.00081 -0.00081 -1.08594 D35 0.99215 0.00000 0.00000 -0.00086 -0.00086 0.99129 D36 3.11077 0.00000 0.00000 -0.00079 -0.00079 3.10998 D37 0.99763 0.00000 0.00000 -0.00101 -0.00101 0.99662 D38 3.07491 0.00000 0.00000 -0.00106 -0.00106 3.07385 D39 -1.08965 0.00001 0.00000 -0.00099 -0.00099 -1.09065 D40 3.01716 0.00001 0.00000 -0.00098 -0.00098 3.01618 D41 -1.17409 0.00001 0.00000 -0.00082 -0.00082 -1.17492 D42 0.93043 0.00001 0.00000 -0.00086 -0.00086 0.92957 D43 1.01252 -0.00000 0.00000 -0.00094 -0.00094 1.01157 D44 3.10445 -0.00000 0.00000 -0.00079 -0.00079 3.10367 D45 -1.07421 -0.00001 0.00000 -0.00082 -0.00082 -1.07503 D46 -1.07707 -0.00000 0.00000 -0.00087 -0.00087 -1.07794 D47 1.01486 -0.00000 0.00000 -0.00071 -0.00071 1.01415 D48 3.11939 -0.00000 0.00000 -0.00075 -0.00075 3.11864 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.020609 0.001800 NO RMS Displacement 0.003284 0.001200 NO Predicted change in Energy= 3.067595D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003034 -0.004883 0.003508 2 5 0 -0.010756 -0.009357 1.789964 3 1 0 1.148318 0.024035 2.074905 4 1 0 -0.448533 -1.045529 2.268244 5 1 0 -0.765412 0.861528 2.102730 6 6 0 -0.619930 -1.175189 0.411953 7 6 0 -0.060512 -2.587666 0.285858 8 6 0 -0.468699 -3.057850 -1.131208 9 1 0 -0.136782 -4.086496 -1.290591 10 1 0 -1.553391 -3.032401 -1.265029 11 1 0 -0.016911 -2.429691 -1.901523 12 6 0 1.467046 -2.646874 0.423780 13 1 0 1.804306 -3.679410 0.307764 14 1 0 1.970986 -2.051824 -0.340496 15 1 0 1.791579 -2.291161 1.402146 16 6 0 -0.711658 -3.517303 1.323112 17 1 0 -0.406016 -4.551609 1.149540 18 1 0 -0.419144 -3.244892 2.338668 19 1 0 -1.802713 -3.477155 1.262668 20 1 0 -1.700520 -1.143138 0.512203 21 1 0 1.020691 -0.029152 -0.358618 22 1 0 -0.593762 0.834829 -0.320876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 B 1.786515 0.000000 3 H 2.367107 1.194051 0.000000 4 H 2.532960 1.222315 1.931652 0.000000 5 H 2.397481 1.194055 2.089146 1.940277 0.000000 6 C 1.387273 1.905039 2.707443 1.868691 2.651058 7 C 2.598947 2.985380 3.388649 2.541378 3.961673 8 C 3.291005 4.246913 4.732010 3.950458 5.089982 9 H 4.284134 5.111631 5.465758 4.691479 6.032641 10 H 3.632838 4.566345 5.272209 4.201475 5.208205 11 H 3.083705 4.414198 4.815653 4.414653 5.237025 12 C 3.049602 3.317658 3.156193 3.104158 4.484599 13 H 4.103571 4.354384 4.155552 3.981971 5.517742 14 H 2.860269 3.554973 3.289397 3.697597 4.684533 15 H 3.222134 2.933504 2.495299 2.705518 4.119280 16 C 3.819585 3.607617 4.070107 2.659356 4.448017 17 H 4.706743 4.604175 4.920241 3.680476 5.508157 18 H 4.016076 3.307045 3.634885 2.200686 4.127742 19 H 4.111311 3.938880 4.650445 2.959356 4.539369 20 H 2.111040 2.402797 3.452565 2.158860 2.724498 21 H 1.080440 2.383418 2.437448 3.176798 3.168866 22 H 1.080050 2.346954 3.071155 3.203183 2.429824 6 7 8 9 10 6 C 0.000000 7 C 1.524448 0.000000 8 C 2.438981 1.547826 0.000000 9 H 3.407022 2.176580 1.092560 0.000000 10 H 2.670741 2.198119 1.093212 1.765942 0.000000 11 H 2.699922 2.193512 1.091824 1.769918 1.768942 12 C 2.553716 1.534915 2.516744 2.753879 3.481918 13 H 3.486961 2.161002 2.761074 2.547210 3.763832 14 H 2.836814 2.192357 2.754882 3.079815 3.773265 15 H 2.835710 2.182719 3.480597 3.767313 4.341900 16 C 2.514781 1.537567 2.508748 2.736039 2.764439 17 H 3.462659 2.173106 2.727097 2.498611 3.074835 18 H 2.834823 2.185085 3.475268 3.736248 3.783954 19 H 2.724287 2.186461 2.772373 3.108980 2.578608 20 H 1.085703 2.197161 2.807900 3.789288 2.597983 21 H 2.144485 2.851376 3.462396 4.320921 4.057953 22 H 2.139601 3.516526 3.978093 5.036727 4.094848 11 12 13 14 15 11 H 0.000000 12 C 2.767008 0.000000 13 H 3.124032 1.092398 0.000000 14 H 2.555646 1.091860 1.759847 0.000000 15 H 3.768828 1.090438 1.767787 1.768127 0.000000 16 C 3.473305 2.512608 2.717956 3.480201 2.788524 17 H 3.736700 2.768231 2.520881 3.757562 3.162730 18 H 4.336539 2.753568 3.042550 3.783392 2.583404 19 H 3.781319 3.476266 3.736754 4.340796 3.787476 20 H 3.211827 3.507494 4.331082 3.877210 3.782157 21 H 3.036406 2.768365 3.792426 2.234857 2.968373 22 H 3.672641 4.113842 5.150172 3.861487 4.293072 16 17 18 19 20 16 C 0.000000 17 H 1.092398 0.000000 18 H 1.091388 1.766836 0.000000 19 H 1.093465 1.765790 1.768046 0.000000 20 H 2.696679 3.701299 3.065170 2.453829 0.000000 21 H 4.242221 4.976208 4.437281 4.742246 3.066640 22 H 4.653777 5.586688 4.873170 4.749987 2.414805 21 22 21 H 0.000000 22 H 1.831488 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.727383 -0.930070 -0.028966 2 5 0 2.196357 0.793464 0.004665 3 1 0 2.334018 1.019268 1.169062 4 1 0 1.313126 1.543323 -0.384781 5 1 0 3.099211 0.890888 -0.770661 6 6 0 0.691569 -0.205690 -0.600708 7 6 0 -0.688858 0.026637 0.002937 8 6 0 -1.528298 -1.200888 -0.426350 9 1 0 -2.553463 -1.094200 -0.063941 10 1 0 -1.567258 -1.299150 -1.514440 11 1 0 -1.115404 -2.124912 -0.016742 12 6 0 -0.669914 0.122482 1.534739 13 1 0 -1.687192 0.271812 1.903765 14 1 0 -0.285984 -0.788775 1.997737 15 1 0 -0.059280 0.960297 1.872742 16 6 0 -1.326711 1.294483 -0.588520 17 1 0 -2.361772 1.389898 -0.252544 18 1 0 -0.787337 2.191258 -0.278687 19 1 0 -1.332213 1.263282 -1.681526 20 1 0 0.721138 -0.080227 -1.678732 21 1 0 1.634259 -1.307825 0.978992 22 1 0 2.435340 -1.443976 -0.662373 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5388027 1.9140895 1.7844470 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.6917790093 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.11D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262236/Gau-222373.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000954 -0.000079 0.000793 Ang= -0.14 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. 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) = -262.558900194 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045241 0.000049327 0.000007718 2 5 0.000033061 0.000096055 -0.000026657 3 1 0.000001237 0.000001027 0.000004849 4 1 -0.000012469 -0.000055616 -0.000035091 5 1 -0.000009530 -0.000010832 0.000013417 6 6 -0.000049932 -0.000056967 0.000081643 7 6 -0.000002595 -0.000007925 -0.000016291 8 6 0.000003155 -0.000004884 0.000002387 9 1 0.000000298 -0.000000708 -0.000001217 10 1 0.000000081 -0.000000551 0.000001353 11 1 -0.000000394 0.000000063 0.000000027 12 6 -0.000000008 0.000000819 0.000000141 13 1 0.000000734 0.000000777 -0.000000230 14 1 -0.000000612 0.000000865 -0.000000444 15 1 0.000001823 -0.000000026 -0.000000143 16 6 0.000000905 0.000002206 0.000001981 17 1 0.000001409 0.000000125 0.000000815 18 1 0.000001162 0.000000451 0.000001064 19 1 0.000000790 -0.000000820 0.000000638 20 1 -0.000008619 -0.000005504 -0.000022221 21 1 -0.000002788 -0.000007128 -0.000012064 22 1 -0.000002950 -0.000000753 -0.000001677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096055 RMS 0.000022725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109159 RMS 0.000016840 Search for a saddle point. Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00787 0.00150 0.00267 0.00329 0.00338 Eigenvalues --- 0.00627 0.01910 0.02595 0.02857 0.03427 Eigenvalues --- 0.04479 0.04506 0.04520 0.04606 0.04639 Eigenvalues --- 0.04662 0.04688 0.04918 0.05163 0.05613 Eigenvalues --- 0.05904 0.06690 0.09512 0.10232 0.11786 Eigenvalues --- 0.11843 0.11925 0.12150 0.12560 0.12665 Eigenvalues --- 0.13079 0.14046 0.14147 0.14460 0.14578 Eigenvalues --- 0.15278 0.17658 0.18019 0.19585 0.20694 Eigenvalues --- 0.23275 0.23710 0.26149 0.26783 0.26974 Eigenvalues --- 0.31377 0.32952 0.33079 0.33150 0.33255 Eigenvalues --- 0.33403 0.33571 0.34095 0.34184 0.34441 Eigenvalues --- 0.34573 0.35074 0.35993 0.36612 0.59440 Eigenvectors required to have negative eigenvalues: R1 A8 D14 A7 D7 1 0.46223 0.33079 0.28163 -0.27410 0.27278 A9 D13 D6 D1 A3 1 -0.23365 -0.21783 -0.20841 0.20257 -0.16943 RFO step: Lambda0=1.325607546D-06 Lambda=-4.39963302D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181234 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37602 -0.00004 0.00000 0.00529 0.00529 3.38131 R2 2.62157 0.00010 0.00000 -0.00119 -0.00119 2.62037 R3 2.04173 0.00000 0.00000 -0.00002 -0.00002 2.04172 R4 2.04100 0.00000 0.00000 -0.00003 -0.00003 2.04096 R5 2.25643 0.00000 0.00000 0.00017 0.00017 2.25660 R6 2.30984 0.00004 0.00000 -0.00101 -0.00101 2.30883 R7 2.25644 0.00000 0.00000 0.00002 0.00002 2.25646 R8 2.88079 0.00001 0.00000 -0.00015 -0.00015 2.88063 R9 2.05168 0.00001 0.00000 0.00001 0.00001 2.05169 R10 2.92497 -0.00000 0.00000 0.00007 0.00007 2.92504 R11 2.90057 0.00000 0.00000 0.00000 0.00000 2.90057 R12 2.90558 0.00000 0.00000 0.00002 0.00002 2.90560 R13 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R14 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R15 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 R16 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R17 2.06332 -0.00000 0.00000 0.00001 0.00001 2.06333 R18 2.06063 0.00000 0.00000 0.00002 0.00002 2.06065 R19 2.06433 -0.00000 0.00000 0.00001 0.00001 2.06434 R20 2.06242 0.00000 0.00000 -0.00005 -0.00005 2.06237 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 A1 1.26611 -0.00002 0.00000 0.00029 0.00029 1.26640 A2 1.92023 0.00001 0.00000 -0.00064 -0.00064 1.91959 A3 1.87341 0.00001 0.00000 -0.00265 -0.00265 1.87075 A4 2.09751 0.00001 0.00000 0.00043 0.00043 2.09794 A5 2.08998 -0.00000 0.00000 0.00063 0.00063 2.09061 A6 2.02334 -0.00000 0.00000 0.00029 0.00029 2.02363 A7 1.80397 0.00002 0.00000 -0.00385 -0.00386 1.80011 A8 1.97813 -0.00011 0.00000 0.00292 0.00292 1.98106 A9 1.83898 0.00004 0.00000 -0.00177 -0.00178 1.83720 A10 1.85250 0.00002 0.00000 0.00117 0.00118 1.85368 A11 2.13010 -0.00001 0.00000 -0.00082 -0.00084 2.12926 A12 1.86443 0.00002 0.00000 0.00257 0.00257 1.86699 A13 2.20495 0.00000 0.00000 0.00010 0.00010 2.20505 A14 2.03669 -0.00000 0.00000 0.00034 0.00034 2.03703 A15 1.98256 -0.00000 0.00000 0.00043 0.00042 1.98298 A16 1.83424 0.00000 0.00000 0.00001 0.00001 1.83426 A17 1.97525 0.00000 0.00000 -0.00008 -0.00008 1.97517 A18 1.92730 -0.00000 0.00000 0.00012 0.00012 1.92742 A19 1.91028 -0.00000 0.00000 0.00001 0.00001 1.91029 A20 1.89892 0.00000 0.00000 -0.00011 -0.00011 1.89882 A21 1.91508 0.00000 0.00000 0.00004 0.00004 1.91512 A22 1.91712 0.00000 0.00000 -0.00001 -0.00001 1.91711 A23 1.94621 -0.00000 0.00000 -0.00000 -0.00000 1.94621 A24 1.94125 -0.00000 0.00000 -0.00001 -0.00001 1.94124 A25 1.88125 -0.00000 0.00000 0.00000 0.00000 1.88125 A26 1.88919 -0.00000 0.00000 0.00002 0.00002 1.88921 A27 1.88684 0.00000 0.00000 -0.00000 -0.00000 1.88684 A28 1.91152 -0.00000 0.00000 0.00003 0.00003 1.91155 A29 1.95564 -0.00000 0.00000 0.00002 0.00002 1.95565 A30 1.94360 0.00000 0.00000 -0.00005 -0.00005 1.94355 A31 1.87370 0.00000 0.00000 -0.00004 -0.00004 1.87365 A32 1.88782 -0.00000 0.00000 -0.00000 -0.00000 1.88782 A33 1.88903 -0.00000 0.00000 0.00004 0.00004 1.88908 A34 1.92494 0.00000 0.00000 -0.00008 -0.00008 1.92486 A35 1.94262 -0.00000 0.00000 0.00004 0.00004 1.94266 A36 1.94235 -0.00000 0.00000 -0.00002 -0.00002 1.94233 A37 1.88514 -0.00000 0.00000 0.00009 0.00009 1.88522 A38 1.88090 -0.00000 0.00000 0.00000 0.00000 1.88090 A39 1.88568 -0.00000 0.00000 -0.00002 -0.00002 1.88565 D1 2.08755 -0.00000 0.00000 0.00486 0.00486 2.09241 D2 0.09029 0.00001 0.00000 0.00438 0.00438 0.09467 D3 -1.94221 0.00002 0.00000 0.00085 0.00086 -1.94136 D4 0.05416 -0.00000 0.00000 0.00421 0.00421 0.05837 D5 -1.94310 0.00001 0.00000 0.00373 0.00373 -1.93936 D6 2.30758 0.00002 0.00000 0.00020 0.00021 2.30779 D7 -2.16175 -0.00001 0.00000 0.00610 0.00610 -2.15565 D8 2.12417 0.00000 0.00000 0.00562 0.00562 2.12979 D9 0.09167 0.00001 0.00000 0.00210 0.00210 0.09377 D10 -1.91729 0.00000 0.00000 0.00040 0.00040 -1.91688 D11 1.61166 0.00001 0.00000 -0.00241 -0.00241 1.60925 D12 -0.11205 -0.00000 0.00000 -0.00027 -0.00027 -0.11232 D13 -2.86628 0.00001 0.00000 -0.00309 -0.00309 -2.86937 D14 2.61402 -0.00000 0.00000 0.00350 0.00350 2.61751 D15 -0.14022 0.00001 0.00000 0.00068 0.00068 -0.13954 D16 -1.50755 0.00000 0.00000 -0.00109 -0.00109 -1.50864 D17 0.57605 0.00000 0.00000 -0.00111 -0.00111 0.57494 D18 2.73063 0.00000 0.00000 -0.00102 -0.00102 2.72961 D19 1.25690 -0.00000 0.00000 0.00164 0.00164 1.25854 D20 -2.94268 -0.00000 0.00000 0.00162 0.00162 -2.94106 D21 -0.78810 -0.00001 0.00000 0.00170 0.00170 -0.78639 D22 -3.10319 0.00000 0.00000 0.00010 0.00010 -3.10309 D23 -1.01881 0.00000 0.00000 0.00009 0.00009 -1.01872 D24 1.08886 0.00000 0.00000 0.00008 0.00008 1.08894 D25 1.05355 -0.00000 0.00000 0.00017 0.00017 1.05372 D26 3.13793 -0.00000 0.00000 0.00017 0.00017 3.13810 D27 -1.03759 -0.00000 0.00000 0.00015 0.00015 -1.03743 D28 -1.03894 -0.00000 0.00000 0.00019 0.00019 -1.03876 D29 1.04544 -0.00000 0.00000 0.00018 0.00018 1.04562 D30 -3.13008 -0.00000 0.00000 0.00017 0.00017 -3.12991 D31 -3.12527 -0.00000 0.00000 -0.00053 -0.00053 -3.12580 D32 -1.04804 -0.00000 0.00000 -0.00055 -0.00055 -1.04858 D33 1.07065 -0.00000 0.00000 -0.00052 -0.00052 1.07013 D34 -1.08594 0.00000 0.00000 -0.00055 -0.00055 -1.08649 D35 0.99129 0.00000 0.00000 -0.00057 -0.00057 0.99072 D36 3.10998 0.00000 0.00000 -0.00054 -0.00054 3.10944 D37 0.99662 0.00000 0.00000 -0.00065 -0.00065 0.99596 D38 3.07385 0.00000 0.00000 -0.00067 -0.00067 3.07318 D39 -1.09065 0.00000 0.00000 -0.00064 -0.00064 -1.09129 D40 3.01618 0.00000 0.00000 -0.00052 -0.00052 3.01565 D41 -1.17492 0.00000 0.00000 -0.00044 -0.00044 -1.17536 D42 0.92957 0.00000 0.00000 -0.00046 -0.00046 0.92911 D43 1.01157 -0.00000 0.00000 -0.00054 -0.00054 1.01103 D44 3.10367 -0.00000 0.00000 -0.00046 -0.00046 3.10321 D45 -1.07503 -0.00000 0.00000 -0.00048 -0.00048 -1.07551 D46 -1.07794 0.00000 0.00000 -0.00051 -0.00051 -1.07845 D47 1.01415 0.00000 0.00000 -0.00043 -0.00043 1.01372 D48 3.11864 0.00000 0.00000 -0.00045 -0.00045 3.11820 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.009747 0.001800 NO RMS Displacement 0.001813 0.001200 NO Predicted change in Energy= 4.429503D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003279 -0.005607 0.002978 2 5 0 -0.011761 -0.009931 1.792225 3 1 0 1.148125 0.028935 2.073518 4 1 0 -0.444833 -1.046107 2.273402 5 1 0 -0.767554 0.860928 2.102342 6 6 0 -0.619976 -1.175322 0.410526 7 6 0 -0.060687 -2.587828 0.285166 8 6 0 -0.468684 -3.058645 -1.131787 9 1 0 -0.136903 -4.087427 -1.290596 10 1 0 -1.553344 -3.033085 -1.265827 11 1 0 -0.016650 -2.430920 -1.902317 12 6 0 1.466850 -2.646983 0.423351 13 1 0 1.804102 -3.679639 0.308408 14 1 0 1.970945 -2.052734 -0.341456 15 1 0 1.791220 -2.290317 1.401435 16 6 0 -0.712052 -3.517107 1.322618 17 1 0 -0.406763 -4.551524 1.149070 18 1 0 -0.419409 -3.244666 2.338102 19 1 0 -1.803096 -3.476599 1.262240 20 1 0 -1.700421 -1.142760 0.512231 21 1 0 1.021418 -0.029466 -0.357792 22 1 0 -0.592585 0.835616 -0.319136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 B 1.789315 0.000000 3 H 2.366220 1.194141 0.000000 4 H 2.537375 1.221779 1.932146 0.000000 5 H 2.398415 1.194065 2.088748 1.941698 0.000000 6 C 1.386642 1.907132 2.709605 1.875547 2.651478 7 C 2.598382 2.986499 3.392179 2.545104 3.961781 8 C 3.291122 4.248915 4.735102 3.955526 5.090379 9 H 4.284185 5.113259 5.469277 4.695373 6.032907 10 H 3.632984 4.568109 5.274953 4.207496 5.208202 11 H 3.084265 4.417109 4.818179 4.420144 5.238073 12 C 3.048872 3.318757 3.159932 3.104839 4.485199 13 H 4.103019 4.354978 4.159260 3.981759 5.518004 14 H 2.860258 3.557634 3.292792 3.699563 4.686251 15 H 3.220608 2.933193 2.498839 2.703391 4.119337 16 C 3.818872 3.607107 4.074128 2.661059 4.447273 17 H 4.706063 4.603883 4.924722 3.681511 5.507589 18 H 4.015342 3.305703 3.639181 2.199658 4.127068 19 H 4.110538 3.937963 4.653670 2.962198 4.537869 20 H 2.110699 2.402760 3.453216 2.165078 2.722767 21 H 1.080430 2.385458 2.435309 3.179093 3.169460 22 H 1.080032 2.347371 3.066855 3.206863 2.427923 6 7 8 9 10 6 C 0.000000 7 C 1.524366 0.000000 8 C 2.438959 1.547864 0.000000 9 H 3.406983 2.176610 1.092562 0.000000 10 H 2.670696 2.198149 1.093210 1.765943 0.000000 11 H 2.699958 2.193545 1.091829 1.769937 1.768941 12 C 2.553584 1.534915 2.516786 2.754001 3.481950 13 H 3.486859 2.161025 2.761403 2.547667 3.764132 14 H 2.836935 2.192376 2.754681 3.079589 3.773085 15 H 2.835310 2.182689 3.480618 3.767532 4.341901 16 C 2.514825 1.537577 2.508689 2.735864 2.764435 17 H 3.462607 2.173062 2.726688 2.498035 3.074416 18 H 2.835130 2.185100 3.475220 3.735974 3.784029 19 H 2.724163 2.186453 2.772491 3.109065 2.578799 20 H 1.085710 2.197386 2.809018 3.790229 2.599318 21 H 2.144172 2.851239 3.463437 4.321907 4.059022 22 H 2.139400 3.516827 3.980078 5.038624 4.097088 11 12 13 14 15 11 H 0.000000 12 C 2.766982 0.000000 13 H 3.124378 1.092397 0.000000 14 H 2.555356 1.091867 1.759824 0.000000 15 H 3.768679 1.090447 1.767792 1.768167 0.000000 16 C 3.473268 2.512650 2.717733 3.480231 2.788834 17 H 3.736323 2.768460 2.520877 3.757541 3.163522 18 H 4.336536 2.753447 3.041851 3.783454 2.583604 19 H 3.781436 3.476283 3.736696 4.340809 3.787578 20 H 3.213174 3.507448 4.331164 3.877598 3.781419 21 H 3.038112 2.767669 3.792122 2.235058 2.966298 22 H 3.675381 4.113521 5.150287 3.861963 4.291195 16 17 18 19 20 16 C 0.000000 17 H 1.092401 0.000000 18 H 1.091361 1.766871 0.000000 19 H 1.093464 1.765791 1.768010 0.000000 20 H 2.696501 3.701187 3.064768 2.453540 0.000000 21 H 4.241737 4.975876 4.436366 4.741847 3.066720 22 H 4.653582 5.586720 4.872331 4.749873 2.415046 21 22 21 H 0.000000 22 H 1.831629 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.726017 -0.931666 -0.029719 2 5 0 2.197289 0.794132 0.004517 3 1 0 2.339562 1.013596 1.169663 4 1 0 1.315543 1.547767 -0.379282 5 1 0 3.099401 0.889115 -0.771990 6 6 0 0.691084 -0.206826 -0.600944 7 6 0 -0.688933 0.026738 0.002955 8 6 0 -1.530011 -1.199360 -0.427343 9 1 0 -2.555037 -1.091603 -0.064852 10 1 0 -1.569094 -1.296680 -1.515511 11 1 0 -1.118325 -2.124262 -0.018492 12 6 0 -0.669661 0.121188 1.534840 13 1 0 -1.686614 0.272046 1.904135 14 1 0 -0.287365 -0.791183 1.997011 15 1 0 -0.057460 0.957616 1.873473 16 6 0 -1.325382 1.295846 -0.587334 17 1 0 -2.360445 1.391836 -0.251518 18 1 0 -0.785219 2.191758 -0.276473 19 1 0 -1.330636 1.265773 -1.680371 20 1 0 0.721552 -0.078988 -1.678670 21 1 0 1.633429 -1.309227 0.978351 22 1 0 2.435574 -1.443742 -0.662787 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5376746 1.9138387 1.7839191 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.6549191081 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.11D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262236/Gau-222373.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000473 -0.000054 0.000382 Ang= -0.07 deg. 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) = -262.558899770 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005652 0.000001667 -0.000002042 2 5 0.000005008 0.000012330 0.000001821 3 1 0.000000267 -0.000001106 -0.000000258 4 1 -0.000000491 -0.000004276 -0.000004231 5 1 -0.000003112 -0.000002876 0.000002658 6 6 -0.000004844 -0.000002175 0.000012857 7 6 -0.000000745 0.000000092 -0.000001558 8 6 -0.000000139 -0.000000404 0.000000549 9 1 0.000000537 -0.000000314 0.000000339 10 1 -0.000000054 -0.000001019 0.000000779 11 1 -0.000000668 -0.000000274 0.000000102 12 6 0.000000549 0.000000015 -0.000000168 13 1 0.000000811 0.000000811 -0.000000897 14 1 -0.000000278 0.000001167 -0.000000298 15 1 0.000000577 0.000000281 -0.000000424 16 6 0.000000728 0.000000577 0.000000920 17 1 0.000001824 -0.000000050 0.000000987 18 1 0.000000875 0.000000482 0.000000422 19 1 0.000000886 -0.000001149 0.000000402 20 1 -0.000001588 -0.000001942 -0.000007011 21 1 -0.000001677 0.000000185 -0.000003866 22 1 -0.000004117 -0.000002021 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012857 RMS 0.000002993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012143 RMS 0.000001932 Search for a saddle point. Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00722 0.00153 0.00225 0.00326 0.00333 Eigenvalues --- 0.00626 0.01912 0.02594 0.02857 0.03425 Eigenvalues --- 0.04479 0.04506 0.04520 0.04606 0.04639 Eigenvalues --- 0.04662 0.04688 0.04919 0.05167 0.05612 Eigenvalues --- 0.05913 0.06690 0.09461 0.10228 0.11786 Eigenvalues --- 0.11843 0.11925 0.12149 0.12560 0.12665 Eigenvalues --- 0.13079 0.14046 0.14148 0.14459 0.14578 Eigenvalues --- 0.15278 0.17658 0.18019 0.19585 0.20694 Eigenvalues --- 0.23275 0.23710 0.26149 0.26783 0.26974 Eigenvalues --- 0.31377 0.32952 0.33079 0.33150 0.33255 Eigenvalues --- 0.33403 0.33571 0.34095 0.34184 0.34440 Eigenvalues --- 0.34564 0.35068 0.35993 0.36610 0.59435 Eigenvectors required to have negative eigenvalues: R1 A8 D14 A7 D7 1 0.46524 0.33152 0.28469 -0.27465 0.26267 A9 D6 D13 D1 A3 1 -0.23626 -0.21759 -0.21420 0.19560 -0.16868 RFO step: Lambda0=1.817648113D-08 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024412 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38131 0.00000 0.00000 0.00078 0.00078 3.38210 R2 2.62037 0.00001 0.00000 -0.00018 -0.00018 2.62019 R3 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R4 2.04096 0.00000 0.00000 -0.00000 -0.00000 2.04096 R5 2.25660 0.00000 0.00000 0.00002 0.00002 2.25662 R6 2.30883 0.00000 0.00000 -0.00015 -0.00015 2.30868 R7 2.25646 0.00000 0.00000 0.00000 0.00000 2.25646 R8 2.88063 -0.00000 0.00000 -0.00002 -0.00002 2.88061 R9 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 R10 2.92504 -0.00000 0.00000 0.00001 0.00001 2.92505 R11 2.90057 0.00000 0.00000 -0.00000 -0.00000 2.90057 R12 2.90560 0.00000 0.00000 0.00000 0.00000 2.90560 R13 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R14 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R15 2.06326 -0.00000 0.00000 0.00000 0.00000 2.06326 R16 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R17 2.06333 -0.00000 0.00000 0.00000 0.00000 2.06333 R18 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06064 R19 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R20 2.06237 0.00000 0.00000 -0.00001 -0.00001 2.06237 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 A1 1.26640 -0.00000 0.00000 0.00003 0.00003 1.26643 A2 1.91959 0.00000 0.00000 -0.00010 -0.00010 1.91950 A3 1.87075 0.00000 0.00000 -0.00032 -0.00032 1.87043 A4 2.09794 0.00000 0.00000 0.00010 0.00010 2.09805 A5 2.09061 -0.00000 0.00000 0.00003 0.00003 2.09063 A6 2.02363 -0.00000 0.00000 0.00004 0.00004 2.02367 A7 1.80011 0.00000 0.00000 -0.00050 -0.00050 1.79961 A8 1.98106 -0.00001 0.00000 0.00040 0.00040 1.98146 A9 1.83720 0.00001 0.00000 -0.00027 -0.00027 1.83693 A10 1.85368 0.00000 0.00000 0.00018 0.00018 1.85386 A11 2.12926 0.00000 0.00000 -0.00007 -0.00007 2.12919 A12 1.86699 0.00000 0.00000 0.00028 0.00028 1.86728 A13 2.20505 0.00000 0.00000 0.00003 0.00003 2.20508 A14 2.03703 -0.00000 0.00000 0.00002 0.00002 2.03705 A15 1.98298 -0.00000 0.00000 0.00003 0.00003 1.98302 A16 1.83426 -0.00000 0.00000 -0.00001 -0.00001 1.83425 A17 1.97517 0.00000 0.00000 0.00001 0.00001 1.97518 A18 1.92742 -0.00000 0.00000 0.00001 0.00001 1.92743 A19 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A20 1.89882 0.00000 0.00000 -0.00001 -0.00001 1.89880 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.91711 -0.00000 0.00000 -0.00000 -0.00000 1.91711 A23 1.94621 -0.00000 0.00000 0.00000 0.00000 1.94621 A24 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A25 1.88125 0.00000 0.00000 0.00000 0.00000 1.88125 A26 1.88921 0.00000 0.00000 0.00000 0.00000 1.88922 A27 1.88684 0.00000 0.00000 -0.00000 -0.00000 1.88684 A28 1.91155 -0.00000 0.00000 0.00000 0.00000 1.91156 A29 1.95565 -0.00000 0.00000 0.00001 0.00001 1.95566 A30 1.94355 0.00000 0.00000 -0.00001 -0.00001 1.94354 A31 1.87365 0.00000 0.00000 -0.00001 -0.00001 1.87365 A32 1.88782 -0.00000 0.00000 0.00000 0.00000 1.88782 A33 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88907 A34 1.92486 0.00000 0.00000 -0.00001 -0.00001 1.92485 A35 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A36 1.94233 -0.00000 0.00000 -0.00000 -0.00000 1.94233 A37 1.88522 -0.00000 0.00000 0.00001 0.00001 1.88523 A38 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A39 1.88565 0.00000 0.00000 0.00000 0.00000 1.88566 D1 2.09241 0.00000 0.00000 0.00048 0.00048 2.09289 D2 0.09467 0.00000 0.00000 0.00038 0.00038 0.09505 D3 -1.94136 0.00000 0.00000 -0.00001 -0.00001 -1.94136 D4 0.05837 -0.00000 0.00000 0.00035 0.00034 0.05872 D5 -1.93936 0.00000 0.00000 0.00024 0.00024 -1.93912 D6 2.30779 0.00000 0.00000 -0.00014 -0.00014 2.30765 D7 -2.15565 -0.00000 0.00000 0.00058 0.00058 -2.15508 D8 2.12979 -0.00000 0.00000 0.00047 0.00047 2.13027 D9 0.09377 0.00000 0.00000 0.00009 0.00009 0.09385 D10 -1.91688 0.00000 0.00000 0.00010 0.00010 -1.91678 D11 1.60925 0.00000 0.00000 -0.00017 -0.00017 1.60908 D12 -0.11232 0.00000 0.00000 -0.00002 -0.00002 -0.11234 D13 -2.86937 0.00000 0.00000 -0.00029 -0.00029 -2.86967 D14 2.61751 -0.00000 0.00000 0.00047 0.00047 2.61798 D15 -0.13954 0.00000 0.00000 0.00020 0.00020 -0.13934 D16 -1.50864 0.00000 0.00000 -0.00000 -0.00000 -1.50864 D17 0.57494 0.00000 0.00000 -0.00001 -0.00001 0.57494 D18 2.72961 0.00000 0.00000 0.00001 0.00001 2.72962 D19 1.25854 -0.00000 0.00000 0.00026 0.00026 1.25880 D20 -2.94106 -0.00000 0.00000 0.00026 0.00026 -2.94081 D21 -0.78639 -0.00000 0.00000 0.00027 0.00027 -0.78612 D22 -3.10309 0.00000 0.00000 0.00008 0.00008 -3.10302 D23 -1.01872 0.00000 0.00000 0.00007 0.00007 -1.01864 D24 1.08894 0.00000 0.00000 0.00007 0.00007 1.08901 D25 1.05372 -0.00000 0.00000 0.00007 0.00007 1.05379 D26 3.13810 -0.00000 0.00000 0.00007 0.00007 3.13816 D27 -1.03743 -0.00000 0.00000 0.00007 0.00007 -1.03736 D28 -1.03876 -0.00000 0.00000 0.00008 0.00008 -1.03868 D29 1.04562 -0.00000 0.00000 0.00007 0.00007 1.04569 D30 -3.12991 -0.00000 0.00000 0.00007 0.00007 -3.12984 D31 -3.12580 0.00000 0.00000 0.00022 0.00022 -3.12558 D32 -1.04858 0.00000 0.00000 0.00022 0.00022 -1.04837 D33 1.07013 0.00000 0.00000 0.00022 0.00022 1.07035 D34 -1.08649 0.00000 0.00000 0.00022 0.00022 -1.08627 D35 0.99072 0.00000 0.00000 0.00022 0.00022 0.99094 D36 3.10944 0.00000 0.00000 0.00021 0.00021 3.10966 D37 0.99596 0.00000 0.00000 0.00020 0.00020 0.99616 D38 3.07318 0.00000 0.00000 0.00020 0.00020 3.07337 D39 -1.09129 0.00000 0.00000 0.00020 0.00020 -1.09109 D40 3.01565 0.00000 0.00000 0.00015 0.00015 3.01581 D41 -1.17536 0.00000 0.00000 0.00016 0.00016 -1.17520 D42 0.92911 0.00000 0.00000 0.00016 0.00016 0.92928 D43 1.01103 0.00000 0.00000 0.00016 0.00016 1.01120 D44 3.10321 0.00000 0.00000 0.00017 0.00017 3.10338 D45 -1.07551 0.00000 0.00000 0.00017 0.00017 -1.07533 D46 -1.07845 0.00000 0.00000 0.00017 0.00017 -1.07828 D47 1.01372 0.00000 0.00000 0.00018 0.00018 1.01390 D48 3.11820 0.00000 0.00000 0.00018 0.00018 3.11838 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001376 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy= 6.093365D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7893 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0804 -DE/DX = 0.0 ! ! R4 R(1,22) 1.08 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1941 -DE/DX = 0.0 ! ! R6 R(2,4) 1.2218 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1941 -DE/DX = 0.0 ! ! R8 R(6,7) 1.5244 -DE/DX = 0.0 ! ! R9 R(6,20) 1.0857 -DE/DX = 0.0 ! ! R10 R(7,8) 1.5479 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5349 -DE/DX = 0.0 ! ! R12 R(7,16) 1.5376 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0926 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0932 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0918 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0924 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0904 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0924 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0914 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,6) 72.5595 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.9846 -DE/DX = 0.0 ! ! A3 A(2,1,22) 107.1863 -DE/DX = 0.0 ! ! A4 A(6,1,21) 120.2033 -DE/DX = 0.0 ! ! A5 A(6,1,22) 119.783 -DE/DX = 0.0 ! ! A6 A(21,1,22) 115.9453 -DE/DX = 0.0 ! ! A7 A(1,2,3) 103.1387 -DE/DX = 0.0 ! ! A8 A(1,2,4) 113.5061 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.2638 -DE/DX = 0.0 ! ! A10 A(3,2,4) 106.2079 -DE/DX = 0.0 ! ! A11 A(3,2,5) 121.9977 -DE/DX = 0.0 ! ! A12 A(4,2,5) 106.9709 -DE/DX = 0.0 ! ! A13 A(1,6,7) 126.3401 -DE/DX = 0.0 ! ! A14 A(1,6,20) 116.7132 -DE/DX = 0.0 ! ! A15 A(7,6,20) 113.6166 -DE/DX = 0.0 ! ! A16 A(6,7,8) 105.0952 -DE/DX = 0.0 ! ! A17 A(6,7,12) 113.1689 -DE/DX = 0.0 ! ! A18 A(6,7,16) 110.4329 -DE/DX = 0.0 ! ! A19 A(8,7,12) 109.4516 -DE/DX = 0.0 ! ! A20 A(8,7,16) 108.7941 -DE/DX = 0.0 ! ! A21 A(12,7,16) 109.7281 -DE/DX = 0.0 ! ! A22 A(7,8,9) 109.8423 -DE/DX = 0.0 ! ! A23 A(7,8,10) 111.5095 -DE/DX = 0.0 ! ! A24 A(7,8,11) 111.225 -DE/DX = 0.0 ! ! A25 A(9,8,10) 107.7877 -DE/DX = 0.0 ! ! A26 A(9,8,11) 108.2438 -DE/DX = 0.0 ! ! A27 A(10,8,11) 108.1078 -DE/DX = 0.0 ! ! A28 A(7,12,13) 109.524 -DE/DX = 0.0 ! ! A29 A(7,12,14) 112.0507 -DE/DX = 0.0 ! ! A30 A(7,12,15) 111.3572 -DE/DX = 0.0 ! ! A31 A(13,12,14) 107.3525 -DE/DX = 0.0 ! ! A32 A(13,12,15) 108.164 -DE/DX = 0.0 ! ! A33 A(14,12,15) 108.236 -DE/DX = 0.0 ! ! A34 A(7,16,17) 110.2865 -DE/DX = 0.0 ! ! A35 A(7,16,18) 111.3063 -DE/DX = 0.0 ! ! A36 A(7,16,19) 111.2875 -DE/DX = 0.0 ! ! A37 A(17,16,18) 108.0152 -DE/DX = 0.0 ! ! A38 A(17,16,19) 107.7674 -DE/DX = 0.0 ! ! A39 A(18,16,19) 108.04 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 119.8861 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 5.4243 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -111.2315 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 3.3445 -DE/DX = 0.0 ! ! D5 D(21,1,2,4) -111.1174 -DE/DX = 0.0 ! ! D6 D(21,1,2,5) 132.2268 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -123.5099 -DE/DX = 0.0 ! ! D8 D(22,1,2,4) 122.0282 -DE/DX = 0.0 ! ! D9 D(22,1,2,5) 5.3724 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -109.8292 -DE/DX = 0.0 ! ! D11 D(2,1,6,20) 92.2034 -DE/DX = 0.0 ! ! D12 D(21,1,6,7) -6.4356 -DE/DX = 0.0 ! ! D13 D(21,1,6,20) -164.403 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 149.9724 -DE/DX = 0.0 ! ! D15 D(22,1,6,20) -7.995 -DE/DX = 0.0 ! ! D16 D(1,6,7,8) -86.4385 -DE/DX = 0.0 ! ! D17 D(1,6,7,12) 32.9418 -DE/DX = 0.0 ! ! D18 D(1,6,7,16) 156.3952 -DE/DX = 0.0 ! ! D19 D(20,6,7,8) 72.1092 -DE/DX = 0.0 ! ! D20 D(20,6,7,12) -168.5105 -DE/DX = 0.0 ! ! D21 D(20,6,7,16) -45.0571 -DE/DX = 0.0 ! ! D22 D(6,7,8,9) -177.7941 -DE/DX = 0.0 ! ! D23 D(6,7,8,10) -58.3682 -DE/DX = 0.0 ! ! D24 D(6,7,8,11) 62.3917 -DE/DX = 0.0 ! ! D25 D(12,7,8,9) 60.3738 -DE/DX = 0.0 ! ! D26 D(12,7,8,10) 179.7997 -DE/DX = 0.0 ! ! D27 D(12,7,8,11) -59.4404 -DE/DX = 0.0 ! ! D28 D(16,7,8,9) -59.5165 -DE/DX = 0.0 ! ! D29 D(16,7,8,10) 59.9094 -DE/DX = 0.0 ! ! D30 D(16,7,8,11) -179.3307 -DE/DX = 0.0 ! ! D31 D(6,7,12,13) -179.0951 -DE/DX = 0.0 ! ! D32 D(6,7,12,14) -60.0795 -DE/DX = 0.0 ! ! D33 D(6,7,12,15) 61.3142 -DE/DX = 0.0 ! ! D34 D(8,7,12,13) -62.2513 -DE/DX = 0.0 ! ! D35 D(8,7,12,14) 56.7642 -DE/DX = 0.0 ! ! D36 D(8,7,12,15) 178.1579 -DE/DX = 0.0 ! ! D37 D(16,7,12,13) 57.0644 -DE/DX = 0.0 ! ! D38 D(16,7,12,14) 176.08 -DE/DX = 0.0 ! ! D39 D(16,7,12,15) -62.5263 -DE/DX = 0.0 ! ! D40 D(6,7,16,17) 172.7842 -DE/DX = 0.0 ! ! D41 D(6,7,16,18) -67.3431 -DE/DX = 0.0 ! ! D42 D(6,7,16,19) 53.2343 -DE/DX = 0.0 ! ! D43 D(8,7,16,17) 57.9278 -DE/DX = 0.0 ! ! D44 D(8,7,16,18) 177.8006 -DE/DX = 0.0 ! ! D45 D(8,7,16,19) -61.6221 -DE/DX = 0.0 ! ! D46 D(12,7,16,17) -61.7907 -DE/DX = 0.0 ! ! D47 D(12,7,16,18) 58.0821 -DE/DX = 0.0 ! ! D48 D(12,7,16,19) 178.6594 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003279 -0.005607 0.002978 2 5 0 -0.011761 -0.009931 1.792225 3 1 0 1.148125 0.028935 2.073518 4 1 0 -0.444833 -1.046107 2.273402 5 1 0 -0.767554 0.860928 2.102342 6 6 0 -0.619976 -1.175322 0.410526 7 6 0 -0.060687 -2.587828 0.285166 8 6 0 -0.468684 -3.058645 -1.131787 9 1 0 -0.136903 -4.087427 -1.290596 10 1 0 -1.553344 -3.033085 -1.265827 11 1 0 -0.016650 -2.430920 -1.902317 12 6 0 1.466850 -2.646983 0.423351 13 1 0 1.804102 -3.679639 0.308408 14 1 0 1.970945 -2.052734 -0.341456 15 1 0 1.791220 -2.290317 1.401435 16 6 0 -0.712052 -3.517107 1.322618 17 1 0 -0.406763 -4.551524 1.149070 18 1 0 -0.419409 -3.244666 2.338102 19 1 0 -1.803096 -3.476599 1.262240 20 1 0 -1.700421 -1.142760 0.512231 21 1 0 1.021418 -0.029466 -0.357792 22 1 0 -0.592585 0.835616 -0.319136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 B 1.789315 0.000000 3 H 2.366220 1.194141 0.000000 4 H 2.537375 1.221779 1.932146 0.000000 5 H 2.398415 1.194065 2.088748 1.941698 0.000000 6 C 1.386642 1.907132 2.709605 1.875547 2.651478 7 C 2.598382 2.986499 3.392179 2.545104 3.961781 8 C 3.291122 4.248915 4.735102 3.955526 5.090379 9 H 4.284185 5.113259 5.469277 4.695373 6.032907 10 H 3.632984 4.568109 5.274953 4.207496 5.208202 11 H 3.084265 4.417109 4.818179 4.420144 5.238073 12 C 3.048872 3.318757 3.159932 3.104839 4.485199 13 H 4.103019 4.354978 4.159260 3.981759 5.518004 14 H 2.860258 3.557634 3.292792 3.699563 4.686251 15 H 3.220608 2.933193 2.498839 2.703391 4.119337 16 C 3.818872 3.607107 4.074128 2.661059 4.447273 17 H 4.706063 4.603883 4.924722 3.681511 5.507589 18 H 4.015342 3.305703 3.639181 2.199658 4.127068 19 H 4.110538 3.937963 4.653670 2.962198 4.537869 20 H 2.110699 2.402760 3.453216 2.165078 2.722767 21 H 1.080430 2.385458 2.435309 3.179093 3.169460 22 H 1.080032 2.347371 3.066855 3.206863 2.427923 6 7 8 9 10 6 C 0.000000 7 C 1.524366 0.000000 8 C 2.438959 1.547864 0.000000 9 H 3.406983 2.176610 1.092562 0.000000 10 H 2.670696 2.198149 1.093210 1.765943 0.000000 11 H 2.699958 2.193545 1.091829 1.769937 1.768941 12 C 2.553584 1.534915 2.516786 2.754001 3.481950 13 H 3.486859 2.161025 2.761403 2.547667 3.764132 14 H 2.836935 2.192376 2.754681 3.079589 3.773085 15 H 2.835310 2.182689 3.480618 3.767532 4.341901 16 C 2.514825 1.537577 2.508689 2.735864 2.764435 17 H 3.462607 2.173062 2.726688 2.498035 3.074416 18 H 2.835130 2.185100 3.475220 3.735974 3.784029 19 H 2.724163 2.186453 2.772491 3.109065 2.578799 20 H 1.085710 2.197386 2.809018 3.790229 2.599318 21 H 2.144172 2.851239 3.463437 4.321907 4.059022 22 H 2.139400 3.516827 3.980078 5.038624 4.097088 11 12 13 14 15 11 H 0.000000 12 C 2.766982 0.000000 13 H 3.124378 1.092397 0.000000 14 H 2.555356 1.091867 1.759824 0.000000 15 H 3.768679 1.090447 1.767792 1.768167 0.000000 16 C 3.473268 2.512650 2.717733 3.480231 2.788834 17 H 3.736323 2.768460 2.520877 3.757541 3.163522 18 H 4.336536 2.753447 3.041851 3.783454 2.583604 19 H 3.781436 3.476283 3.736696 4.340809 3.787578 20 H 3.213174 3.507448 4.331164 3.877598 3.781419 21 H 3.038112 2.767669 3.792122 2.235058 2.966298 22 H 3.675381 4.113521 5.150287 3.861963 4.291195 16 17 18 19 20 16 C 0.000000 17 H 1.092401 0.000000 18 H 1.091361 1.766871 0.000000 19 H 1.093464 1.765791 1.768010 0.000000 20 H 2.696501 3.701187 3.064768 2.453540 0.000000 21 H 4.241737 4.975876 4.436366 4.741847 3.066720 22 H 4.653582 5.586720 4.872331 4.749873 2.415046 21 22 21 H 0.000000 22 H 1.831629 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.726017 -0.931666 -0.029719 2 5 0 2.197289 0.794132 0.004517 3 1 0 2.339562 1.013596 1.169663 4 1 0 1.315543 1.547767 -0.379282 5 1 0 3.099401 0.889115 -0.771990 6 6 0 0.691084 -0.206826 -0.600944 7 6 0 -0.688933 0.026738 0.002955 8 6 0 -1.530011 -1.199360 -0.427343 9 1 0 -2.555037 -1.091603 -0.064852 10 1 0 -1.569094 -1.296680 -1.515511 11 1 0 -1.118325 -2.124262 -0.018492 12 6 0 -0.669661 0.121188 1.534840 13 1 0 -1.686614 0.272046 1.904135 14 1 0 -0.287365 -0.791183 1.997011 15 1 0 -0.057460 0.957616 1.873473 16 6 0 -1.325382 1.295846 -0.587334 17 1 0 -2.360445 1.391836 -0.251518 18 1 0 -0.785219 2.191758 -0.276473 19 1 0 -1.330636 1.265773 -1.680371 20 1 0 0.721552 -0.078988 -1.678670 21 1 0 1.633429 -1.309227 0.978351 22 1 0 2.435574 -1.443742 -0.662787 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5376746 1.9138387 1.7839191 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.22806 -10.20650 -10.18308 -10.17441 -10.16788 Alpha occ. eigenvalues -- -10.16623 -6.69158 -0.85853 -0.78609 -0.70196 Alpha occ. eigenvalues -- -0.70031 -0.62981 -0.55376 -0.50975 -0.49459 Alpha occ. eigenvalues -- -0.47300 -0.44689 -0.44031 -0.41203 -0.40202 Alpha occ. eigenvalues -- -0.39361 -0.38003 -0.35576 -0.34879 -0.34407 Alpha occ. eigenvalues -- -0.31288 -0.30627 -0.29654 Alpha virt. eigenvalues -- -0.01942 -0.00481 0.01427 0.01743 0.02509 Alpha virt. eigenvalues -- 0.03736 0.04221 0.04454 0.04921 0.05269 Alpha virt. eigenvalues -- 0.06542 0.07472 0.08107 0.08273 0.08582 Alpha virt. eigenvalues -- 0.08737 0.09611 0.10218 0.11145 0.11674 Alpha virt. eigenvalues -- 0.12089 0.12237 0.14157 0.14363 0.15576 Alpha virt. eigenvalues -- 0.16452 0.16751 0.17820 0.18103 0.18761 Alpha virt. eigenvalues -- 0.19292 0.19743 0.20467 0.20783 0.22108 Alpha virt. eigenvalues -- 0.22780 0.22937 0.23712 0.24389 0.25047 Alpha virt. eigenvalues -- 0.25743 0.26502 0.26755 0.27474 0.29012 Alpha virt. eigenvalues -- 0.29465 0.30165 0.31815 0.34344 0.35432 Alpha virt. eigenvalues -- 0.36255 0.38086 0.38952 0.39763 0.42156 Alpha virt. eigenvalues -- 0.42667 0.44807 0.45575 0.46221 0.48124 Alpha virt. eigenvalues -- 0.48515 0.49187 0.50827 0.52069 0.53659 Alpha virt. eigenvalues -- 0.54638 0.55623 0.56715 0.57816 0.58141 Alpha virt. eigenvalues -- 0.60040 0.60398 0.61450 0.62604 0.62951 Alpha virt. eigenvalues -- 0.63489 0.63846 0.64778 0.65399 0.66224 Alpha virt. eigenvalues -- 0.67143 0.68604 0.69102 0.71018 0.73238 Alpha virt. eigenvalues -- 0.74788 0.75067 0.76212 0.76693 0.78792 Alpha virt. eigenvalues -- 0.79508 0.81390 0.84862 0.86709 0.88140 Alpha virt. eigenvalues -- 0.88585 0.91612 0.93501 0.94467 0.96590 Alpha virt. eigenvalues -- 0.99881 1.02015 1.03154 1.04497 1.07295 Alpha virt. eigenvalues -- 1.09358 1.11012 1.11827 1.13557 1.18012 Alpha virt. eigenvalues -- 1.18879 1.19676 1.21937 1.22191 1.24661 Alpha virt. eigenvalues -- 1.24863 1.30397 1.32953 1.35271 1.36285 Alpha virt. eigenvalues -- 1.37133 1.38198 1.41113 1.43426 1.45308 Alpha virt. eigenvalues -- 1.47111 1.48943 1.50631 1.50770 1.53770 Alpha virt. eigenvalues -- 1.56801 1.63430 1.66761 1.73160 1.76811 Alpha virt. eigenvalues -- 1.79313 1.81435 1.82313 1.84350 1.86822 Alpha virt. eigenvalues -- 1.88641 1.90852 1.91608 1.92445 1.94769 Alpha virt. eigenvalues -- 1.98502 1.99530 2.00720 2.05792 2.06743 Alpha virt. eigenvalues -- 2.08393 2.11951 2.12154 2.14985 2.19605 Alpha virt. eigenvalues -- 2.21418 2.23310 2.24506 2.25370 2.26593 Alpha virt. eigenvalues -- 2.28609 2.31156 2.31972 2.34104 2.35621 Alpha virt. eigenvalues -- 2.36657 2.38121 2.39961 2.40786 2.41096 Alpha virt. eigenvalues -- 2.41446 2.43897 2.45813 2.47056 2.49134 Alpha virt. eigenvalues -- 2.50592 2.54902 2.58679 2.60051 2.66114 Alpha virt. eigenvalues -- 2.66386 2.70761 2.71986 2.74221 2.76480 Alpha virt. eigenvalues -- 2.79655 2.80370 2.86892 2.89299 2.92489 Alpha virt. eigenvalues -- 2.93139 2.94908 2.98927 3.01101 3.08237 Alpha virt. eigenvalues -- 3.12201 3.15311 3.17188 3.21407 3.22383 Alpha virt. eigenvalues -- 3.25805 3.26376 3.27608 3.30747 3.32010 Alpha virt. eigenvalues -- 3.33430 3.36689 3.38015 3.45809 3.47310 Alpha virt. eigenvalues -- 3.52654 3.54821 3.55865 3.57146 3.58687 Alpha virt. eigenvalues -- 3.59917 3.62018 3.64233 3.65182 3.65833 Alpha virt. eigenvalues -- 3.67314 3.69488 3.74044 3.75708 3.78320 Alpha virt. eigenvalues -- 3.81491 3.87260 3.87506 3.93871 3.94951 Alpha virt. eigenvalues -- 3.99336 4.02041 4.14287 4.22107 4.22721 Alpha virt. eigenvalues -- 4.23212 4.24700 4.29316 4.30805 4.35014 Alpha virt. eigenvalues -- 4.44879 4.51114 4.52632 4.87477 14.82804 Alpha virt. eigenvalues -- 23.77443 23.93179 24.01317 24.04879 24.06129 Alpha virt. eigenvalues -- 24.10682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.375915 0.106967 -0.028398 -0.086769 0.011024 0.182040 2 B 0.106967 3.772991 0.446286 0.326405 0.469385 0.034362 3 H -0.028398 0.446286 0.683319 -0.022391 -0.015260 0.022689 4 H -0.086769 0.326405 -0.022391 0.689713 -0.018362 0.086893 5 H 0.011024 0.469385 -0.015260 -0.018362 0.682770 -0.099173 6 C 0.182040 0.034362 0.022689 0.086893 -0.099173 5.640803 7 C 0.128957 -0.010208 -0.050307 0.031553 0.019876 -0.218039 8 C 0.056902 -0.022155 -0.002329 0.000516 0.001270 -0.038116 9 H -0.000511 0.000670 0.000019 -0.000128 0.000007 0.030510 10 H -0.001847 0.000955 0.000013 0.000038 0.000007 -0.017671 11 H 0.003018 -0.001126 0.000052 -0.000073 -0.000002 -0.020158 12 C -0.073060 -0.011476 0.017881 -0.034475 -0.009714 0.170540 13 H 0.002430 0.000888 0.000093 -0.000043 0.000009 0.030512 14 H -0.019184 -0.000496 0.000485 0.000379 -0.000005 -0.009708 15 H -0.003685 -0.002783 -0.001247 -0.000451 -0.000019 -0.002002 16 C -0.094494 0.004250 -0.003657 0.006718 0.008298 -0.005343 17 H -0.002297 -0.000011 -0.000036 0.000176 -0.000006 0.032488 18 H -0.002827 -0.005319 0.000145 0.002057 -0.000160 -0.015893 19 H 0.008628 0.001097 0.000049 -0.001014 0.000006 -0.029546 20 H -0.034671 -0.001227 0.001226 -0.019479 0.002715 0.395005 21 H 0.413863 -0.003270 -0.012966 0.001038 0.003554 -0.103636 22 H 0.374546 -0.015047 0.002186 0.002663 -0.012157 0.032776 7 8 9 10 11 12 1 C 0.128957 0.056902 -0.000511 -0.001847 0.003018 -0.073060 2 B -0.010208 -0.022155 0.000670 0.000955 -0.001126 -0.011476 3 H -0.050307 -0.002329 0.000019 0.000013 0.000052 0.017881 4 H 0.031553 0.000516 -0.000128 0.000038 -0.000073 -0.034475 5 H 0.019876 0.001270 0.000007 0.000007 -0.000002 -0.009714 6 C -0.218039 -0.038116 0.030510 -0.017671 -0.020158 0.170540 7 C 5.251080 0.224404 -0.048602 0.004493 -0.004110 -0.062195 8 C 0.224404 5.350251 0.423617 0.381644 0.398143 -0.092530 9 H -0.048602 0.423617 0.553760 -0.028824 -0.028045 -0.019456 10 H 0.004493 0.381644 -0.028824 0.557234 -0.028669 0.027336 11 H -0.004110 0.398143 -0.028045 -0.028669 0.545657 -0.020385 12 C -0.062195 -0.092530 -0.019456 0.027336 -0.020385 5.540278 13 H -0.010671 -0.023815 0.001959 0.000064 -0.000008 0.405660 14 H 0.006338 -0.011065 0.000092 -0.000030 0.001353 0.379667 15 H -0.028440 0.021276 0.000059 -0.000354 0.000001 0.423708 16 C 0.225487 -0.138864 -0.012225 -0.019680 0.026243 -0.099371 17 H -0.032502 -0.015474 0.002131 -0.000119 0.000101 -0.022700 18 H -0.007968 0.023377 0.000081 0.000007 -0.000398 -0.009221 19 H 0.005844 -0.014915 0.000025 0.001511 -0.000040 0.024958 20 H -0.035121 -0.018008 -0.000043 0.002049 -0.000037 0.011892 21 H 0.080451 -0.010904 -0.000028 0.000047 -0.000654 -0.030128 22 H -0.028117 -0.000135 0.000049 0.000124 0.000079 0.008126 13 14 15 16 17 18 1 C 0.002430 -0.019184 -0.003685 -0.094494 -0.002297 -0.002827 2 B 0.000888 -0.000496 -0.002783 0.004250 -0.000011 -0.005319 3 H 0.000093 0.000485 -0.001247 -0.003657 -0.000036 0.000145 4 H -0.000043 0.000379 -0.000451 0.006718 0.000176 0.002057 5 H 0.000009 -0.000005 -0.000019 0.008298 -0.000006 -0.000160 6 C 0.030512 -0.009708 -0.002002 -0.005343 0.032488 -0.015893 7 C -0.010671 0.006338 -0.028440 0.225487 -0.032502 -0.007968 8 C -0.023815 -0.011065 0.021276 -0.138864 -0.015474 0.023377 9 H 0.001959 0.000092 0.000059 -0.012225 0.002131 0.000081 10 H 0.000064 -0.000030 -0.000354 -0.019680 -0.000119 0.000007 11 H -0.000008 0.001353 0.000001 0.026243 0.000101 -0.000398 12 C 0.405660 0.379667 0.423708 -0.099371 -0.022700 -0.009221 13 H 0.553243 -0.029960 -0.028508 -0.025948 0.001544 -0.000280 14 H -0.029960 0.566999 -0.027735 0.027162 0.000036 -0.000122 15 H -0.028508 -0.027735 0.517075 -0.019703 0.000105 0.001458 16 C -0.025948 0.027162 -0.019703 5.402972 0.419052 0.396970 17 H 0.001544 0.000036 0.000105 0.419052 0.554220 -0.028002 18 H -0.000280 -0.000122 0.001458 0.396970 -0.028002 0.535337 19 H 0.000149 -0.000415 -0.000045 0.375455 -0.030081 -0.027254 20 H -0.000183 -0.000263 -0.000002 0.008888 -0.000369 0.000332 21 H -0.000163 0.000006 -0.000486 0.008601 -0.000015 -0.000010 22 H 0.000003 0.000377 -0.000038 -0.000593 0.000016 -0.000015 19 20 21 22 1 C 0.008628 -0.034671 0.413863 0.374546 2 B 0.001097 -0.001227 -0.003270 -0.015047 3 H 0.000049 0.001226 -0.012966 0.002186 4 H -0.001014 -0.019479 0.001038 0.002663 5 H 0.000006 0.002715 0.003554 -0.012157 6 C -0.029546 0.395005 -0.103636 0.032776 7 C 0.005844 -0.035121 0.080451 -0.028117 8 C -0.014915 -0.018008 -0.010904 -0.000135 9 H 0.000025 -0.000043 -0.000028 0.000049 10 H 0.001511 0.002049 0.000047 0.000124 11 H -0.000040 -0.000037 -0.000654 0.000079 12 C 0.024958 0.011892 -0.030128 0.008126 13 H 0.000149 -0.000183 -0.000163 0.000003 14 H -0.000415 -0.000263 0.000006 0.000377 15 H -0.000045 -0.000002 -0.000486 -0.000038 16 C 0.375455 0.008888 0.008601 -0.000593 17 H -0.030081 -0.000369 -0.000015 0.000016 18 H -0.027254 0.000332 -0.000010 -0.000015 19 H 0.562302 0.003587 0.000006 -0.000028 20 H 0.003587 0.559873 0.006945 -0.009623 21 H 0.000006 0.006945 0.576540 -0.038088 22 H -0.000028 -0.009623 -0.038088 0.559685 Mulliken charges: 1 1 C -0.316547 2 B -0.091138 3 H -0.037852 4 H 0.035034 5 H -0.044064 6 C -0.099331 7 C 0.557797 8 C -0.493089 9 H 0.124884 10 H 0.121671 11 H 0.129058 12 C -0.525333 13 H 0.123026 14 H 0.116087 15 H 0.151817 16 C -0.490217 17 H 0.121744 18 H 0.137706 19 H 0.119722 20 H 0.126515 21 H 0.109297 22 H 0.123213 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.084037 2 B -0.138020 6 C 0.027184 7 C 0.557797 8 C -0.117475 12 C -0.134403 16 C -0.111046 Electronic spatial extent (au): = 889.0214 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5369 Y= -1.6932 Z= -0.5001 Tot= 3.0908 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.1521 YY= -50.1682 ZZ= -48.0079 XY= -4.8074 XZ= -0.7303 YZ= -0.1822 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0427 YY= 0.9412 ZZ= 3.1015 XY= -4.8074 XZ= -0.7303 YZ= -0.1822 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.4442 YYY= -7.9389 ZZZ= -3.9772 XYY= -6.1386 XXY= -14.0422 XXZ= 0.1823 XZZ= -5.2933 YZZ= -4.1364 YYZ= 1.5368 XYZ= 0.1719 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -790.6010 YYYY= -334.8777 ZZZZ= -263.7675 XXXY= -47.9310 XXXZ= -6.9394 YYYX= -20.4536 YYYZ= -1.0421 ZZZX= 0.4574 ZZZY= -0.4962 XXYY= -185.7393 XXZZ= -171.8803 YYZZ= -100.6003 XXYZ= 3.6649 YYXZ= -0.0584 ZZXY= -9.3063 N-N= 3.216549191081D+02 E-N=-1.249051742752D+03 KE= 2.611728292791D+02 B after Tr= 0.002123 0.003169 0.001072 Rot= 1.000000 0.000420 -0.000429 0.000131 Ang= 0.07 deg. Final structure in terms of initial Z-matrix: C B,1,B1 H,2,B2,1,A1 H,2,B3,3,A2,1,D1,0 H,2,B4,3,A3,4,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 H,8,B8,7,A7,6,D6,0 H,8,B9,7,A8,6,D7,0 H,8,B10,7,A9,6,D8,0 C,7,B11,6,A10,1,D9,0 H,12,B12,7,A11,6,D10,0 H,12,B13,7,A12,6,D11,0 H,12,B14,7,A13,6,D12,0 C,7,B15,6,A14,1,D13,0 H,16,B16,7,A15,6,D14,0 H,16,B17,7,A16,6,D15,0 H,16,B18,7,A17,6,D16,0 H,6,B19,1,A18,7,D17,0 H,1,B20,6,A19,7,D18,0 H,1,B21,6,A20,7,D19,0 Variables: B1=1.78931462 B2=1.19414076 B3=1.22177926 B4=1.19406483 B5=1.38664228 B6=1.52436631 B7=1.54786407 B8=1.09256195 B9=1.09321033 B10=1.0918286 B11=1.53491538 B12=1.09239676 B13=1.09186689 B14=1.09044654 B15=1.53757671 B16=1.0924012 B17=1.09136118 B18=1.09346369 B19=1.08570962 B20=1.08043028 B21=1.0800318 A1=103.13868211 A2=106.20791767 A3=121.99767362 A4=72.55949918 A5=126.34009361 A6=105.09520363 A7=109.84233943 A8=111.50950253 A9=111.22498284 A10=113.16891061 A11=109.52397032 A12=112.05068975 A13=111.35721342 A14=110.43289662 A15=110.28646978 A16=111.30628253 A17=111.28745631 A18=116.71317526 A19=120.20325879 A20=119.78304828 D1=119.62823423 D2=122.68646984 D3=119.88613557 D4=-109.82924496 D5=-86.43850952 D6=-177.79412494 D7=-58.36822355 D8=62.39168323 D9=32.94177915 D10=-179.09505157 D11=-60.07946849 D12=61.31419934 D13=156.39519615 D14=172.78417347 D15=-67.34308296 D16=53.23426797 D17=-157.9673941 D18=-6.43560859 D19=149.97239688 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C6H15B1\ESSELMAN\23-May- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) freq\\C6H15 B Markovnikov TS\\0,1\C,0.0032793809,-0.0056067122,0.0029783915\B,-0.0 117609043,-0.0099309909,1.7922245781\H,1.1481252282,0.0289351185,2.073 5175407\H,-0.4448333694,-1.0461071638,2.27340204\H,-0.7675538245,0.860 9277916,2.1023420724\C,-0.6199761203,-1.1753221779,0.4105260856\C,-0.0 606872741,-2.5878282662,0.2851658325\C,-0.4686836207,-3.0586446911,-1. 1317865453\H,-0.1369031745,-4.0874269086,-1.2905961536\H,-1.5533442403 ,-3.0330852182,-1.2658271131\H,-0.0166495103,-2.4309201665,-1.90231673 9\C,1.4668501979,-2.6469827127,0.4233514368\H,1.804101932,-3.679639459 6,0.3084080061\H,1.9709453258,-2.0527343093,-0.3414558899\H,1.79122024 43,-2.2903173483,1.4014350462\C,-0.7120520718,-3.5171065578,1.32261843 75\H,-0.4067629276,-4.5515241591,1.1490697372\H,-0.4194094637,-3.24466 63705,2.3381015065\H,-1.8030958383,-3.476599202,1.2622404936\H,-1.7004 209988,-1.142760346,0.5122314102\H,1.0214175366,-0.0294655262,-0.35779 16763\H,-0.5925854341,0.8356162313,-0.3191361442\\Version=ES64L-G16Rev C.01\State=1-A\HF=-262.5588998\RMSD=5.659e-09\RMSF=2.993e-06\Dipole=-0 .198671,-0.7785268,-0.9127355\Quadrupole=2.2884554,-0.8804432,-1.40801 22,-0.4869905,-0.3116141,-4.0220249\PG=C01 [X(C6H15B1)]\\@ The archive entry for this job was punched. KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 1 hours 9 minutes 22.3 seconds. Elapsed time: 0 days 0 hours 4 minutes 22.8 seconds. File lengths (MBytes): RWF= 135 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 10:46:08 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262236/Gau-222373.chk" --------------------- C6H15B Markovnikov TS --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0032793809,-0.0056067122,0.0029783915 B,0,-0.0117609043,-0.0099309909,1.7922245781 H,0,1.1481252282,0.0289351185,2.0735175407 H,0,-0.4448333694,-1.0461071638,2.27340204 H,0,-0.7675538245,0.8609277916,2.1023420724 C,0,-0.6199761203,-1.1753221779,0.4105260856 C,0,-0.0606872741,-2.5878282662,0.2851658325 C,0,-0.4686836207,-3.0586446911,-1.1317865453 H,0,-0.1369031745,-4.0874269086,-1.2905961536 H,0,-1.5533442403,-3.0330852182,-1.2658271131 H,0,-0.0166495103,-2.4309201665,-1.902316739 C,0,1.4668501979,-2.6469827127,0.4233514368 H,0,1.804101932,-3.6796394596,0.3084080061 H,0,1.9709453258,-2.0527343093,-0.3414558899 H,0,1.7912202443,-2.2903173483,1.4014350462 C,0,-0.7120520718,-3.5171065578,1.3226184375 H,0,-0.4067629276,-4.5515241591,1.1490697372 H,0,-0.4194094637,-3.2446663705,2.3381015065 H,0,-1.8030958383,-3.476599202,1.2622404936 H,0,-1.7004209988,-1.142760346,0.5122314102 H,0,1.0214175366,-0.0294655262,-0.3577916763 H,0,-0.5925854341,0.8356162313,-0.3191361442 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7893 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0804 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.08 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1941 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.2218 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.1941 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.5244 calculate D2E/DX2 analytically ! ! R9 R(6,20) 1.0857 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.5479 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.5349 calculate D2E/DX2 analytically ! ! R12 R(7,16) 1.5376 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0926 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0932 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.0918 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0924 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0919 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0904 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0924 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0914 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0935 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 72.5595 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 109.9846 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 107.1863 calculate D2E/DX2 analytically ! ! A4 A(6,1,21) 120.2033 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 119.783 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 115.9453 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 103.1387 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 113.5061 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 105.2638 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 106.2079 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 121.9977 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 106.9709 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 126.3401 calculate D2E/DX2 analytically ! ! A14 A(1,6,20) 116.7132 calculate D2E/DX2 analytically ! ! A15 A(7,6,20) 113.6166 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 105.0952 calculate D2E/DX2 analytically ! ! A17 A(6,7,12) 113.1689 calculate D2E/DX2 analytically ! ! A18 A(6,7,16) 110.4329 calculate D2E/DX2 analytically ! ! A19 A(8,7,12) 109.4516 calculate D2E/DX2 analytically ! ! A20 A(8,7,16) 108.7941 calculate D2E/DX2 analytically ! ! A21 A(12,7,16) 109.7281 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 109.8423 calculate D2E/DX2 analytically ! ! A23 A(7,8,10) 111.5095 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 111.225 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 107.7877 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 108.2438 calculate D2E/DX2 analytically ! ! A27 A(10,8,11) 108.1078 calculate D2E/DX2 analytically ! ! A28 A(7,12,13) 109.524 calculate D2E/DX2 analytically ! ! A29 A(7,12,14) 112.0507 calculate D2E/DX2 analytically ! ! A30 A(7,12,15) 111.3572 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 107.3525 calculate D2E/DX2 analytically ! ! A32 A(13,12,15) 108.164 calculate D2E/DX2 analytically ! ! A33 A(14,12,15) 108.236 calculate D2E/DX2 analytically ! ! A34 A(7,16,17) 110.2865 calculate D2E/DX2 analytically ! ! A35 A(7,16,18) 111.3063 calculate D2E/DX2 analytically ! ! A36 A(7,16,19) 111.2875 calculate D2E/DX2 analytically ! ! A37 A(17,16,18) 108.0152 calculate D2E/DX2 analytically ! ! A38 A(17,16,19) 107.7674 calculate D2E/DX2 analytically ! ! A39 A(18,16,19) 108.04 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 119.8861 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 5.4243 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) -111.2315 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) 3.3445 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,4) -111.1174 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,5) 132.2268 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -123.5099 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,4) 122.0282 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,5) 5.3724 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -109.8292 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,20) 92.2034 calculate D2E/DX2 analytically ! ! D12 D(21,1,6,7) -6.4356 calculate D2E/DX2 analytically ! ! D13 D(21,1,6,20) -164.403 calculate D2E/DX2 analytically ! ! D14 D(22,1,6,7) 149.9724 calculate D2E/DX2 analytically ! ! D15 D(22,1,6,20) -7.995 calculate D2E/DX2 analytically ! ! D16 D(1,6,7,8) -86.4385 calculate D2E/DX2 analytically ! ! D17 D(1,6,7,12) 32.9418 calculate D2E/DX2 analytically ! ! D18 D(1,6,7,16) 156.3952 calculate D2E/DX2 analytically ! ! D19 D(20,6,7,8) 72.1092 calculate D2E/DX2 analytically ! ! D20 D(20,6,7,12) -168.5105 calculate D2E/DX2 analytically ! ! D21 D(20,6,7,16) -45.0571 calculate D2E/DX2 analytically ! ! D22 D(6,7,8,9) -177.7941 calculate D2E/DX2 analytically ! ! D23 D(6,7,8,10) -58.3682 calculate D2E/DX2 analytically ! ! D24 D(6,7,8,11) 62.3917 calculate D2E/DX2 analytically ! ! D25 D(12,7,8,9) 60.3738 calculate D2E/DX2 analytically ! ! D26 D(12,7,8,10) 179.7997 calculate D2E/DX2 analytically ! ! D27 D(12,7,8,11) -59.4404 calculate D2E/DX2 analytically ! ! D28 D(16,7,8,9) -59.5165 calculate D2E/DX2 analytically ! ! D29 D(16,7,8,10) 59.9094 calculate D2E/DX2 analytically ! ! D30 D(16,7,8,11) -179.3307 calculate D2E/DX2 analytically ! ! D31 D(6,7,12,13) -179.0951 calculate D2E/DX2 analytically ! ! D32 D(6,7,12,14) -60.0795 calculate D2E/DX2 analytically ! ! D33 D(6,7,12,15) 61.3142 calculate D2E/DX2 analytically ! ! D34 D(8,7,12,13) -62.2513 calculate D2E/DX2 analytically ! ! D35 D(8,7,12,14) 56.7642 calculate D2E/DX2 analytically ! ! D36 D(8,7,12,15) 178.1579 calculate D2E/DX2 analytically ! ! D37 D(16,7,12,13) 57.0644 calculate D2E/DX2 analytically ! ! D38 D(16,7,12,14) 176.08 calculate D2E/DX2 analytically ! ! D39 D(16,7,12,15) -62.5263 calculate D2E/DX2 analytically ! ! D40 D(6,7,16,17) 172.7842 calculate D2E/DX2 analytically ! ! D41 D(6,7,16,18) -67.3431 calculate D2E/DX2 analytically ! ! D42 D(6,7,16,19) 53.2343 calculate D2E/DX2 analytically ! ! D43 D(8,7,16,17) 57.9278 calculate D2E/DX2 analytically ! ! D44 D(8,7,16,18) 177.8006 calculate D2E/DX2 analytically ! ! D45 D(8,7,16,19) -61.6221 calculate D2E/DX2 analytically ! ! D46 D(12,7,16,17) -61.7907 calculate D2E/DX2 analytically ! ! D47 D(12,7,16,18) 58.0821 calculate D2E/DX2 analytically ! ! D48 D(12,7,16,19) 178.6594 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003279 -0.005607 0.002978 2 5 0 -0.011761 -0.009931 1.792225 3 1 0 1.148125 0.028935 2.073518 4 1 0 -0.444833 -1.046107 2.273402 5 1 0 -0.767554 0.860928 2.102342 6 6 0 -0.619976 -1.175322 0.410526 7 6 0 -0.060687 -2.587828 0.285166 8 6 0 -0.468684 -3.058645 -1.131787 9 1 0 -0.136903 -4.087427 -1.290596 10 1 0 -1.553344 -3.033085 -1.265827 11 1 0 -0.016650 -2.430920 -1.902317 12 6 0 1.466850 -2.646983 0.423351 13 1 0 1.804102 -3.679639 0.308408 14 1 0 1.970945 -2.052734 -0.341456 15 1 0 1.791220 -2.290317 1.401435 16 6 0 -0.712052 -3.517107 1.322618 17 1 0 -0.406763 -4.551524 1.149070 18 1 0 -0.419409 -3.244666 2.338102 19 1 0 -1.803096 -3.476599 1.262240 20 1 0 -1.700421 -1.142760 0.512231 21 1 0 1.021418 -0.029466 -0.357792 22 1 0 -0.592585 0.835616 -0.319136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 B 1.789315 0.000000 3 H 2.366220 1.194141 0.000000 4 H 2.537375 1.221779 1.932146 0.000000 5 H 2.398415 1.194065 2.088748 1.941698 0.000000 6 C 1.386642 1.907132 2.709605 1.875547 2.651478 7 C 2.598382 2.986499 3.392179 2.545104 3.961781 8 C 3.291122 4.248915 4.735102 3.955526 5.090379 9 H 4.284185 5.113259 5.469277 4.695373 6.032907 10 H 3.632984 4.568109 5.274953 4.207496 5.208202 11 H 3.084265 4.417109 4.818179 4.420144 5.238073 12 C 3.048872 3.318757 3.159932 3.104839 4.485199 13 H 4.103019 4.354978 4.159260 3.981759 5.518004 14 H 2.860258 3.557634 3.292792 3.699563 4.686251 15 H 3.220608 2.933193 2.498839 2.703391 4.119337 16 C 3.818872 3.607107 4.074128 2.661059 4.447273 17 H 4.706063 4.603883 4.924722 3.681511 5.507589 18 H 4.015342 3.305703 3.639181 2.199658 4.127068 19 H 4.110538 3.937963 4.653670 2.962198 4.537869 20 H 2.110699 2.402760 3.453216 2.165078 2.722767 21 H 1.080430 2.385458 2.435309 3.179093 3.169460 22 H 1.080032 2.347371 3.066855 3.206863 2.427923 6 7 8 9 10 6 C 0.000000 7 C 1.524366 0.000000 8 C 2.438959 1.547864 0.000000 9 H 3.406983 2.176610 1.092562 0.000000 10 H 2.670696 2.198149 1.093210 1.765943 0.000000 11 H 2.699958 2.193545 1.091829 1.769937 1.768941 12 C 2.553584 1.534915 2.516786 2.754001 3.481950 13 H 3.486859 2.161025 2.761403 2.547667 3.764132 14 H 2.836935 2.192376 2.754681 3.079589 3.773085 15 H 2.835310 2.182689 3.480618 3.767532 4.341901 16 C 2.514825 1.537577 2.508689 2.735864 2.764435 17 H 3.462607 2.173062 2.726688 2.498035 3.074416 18 H 2.835130 2.185100 3.475220 3.735974 3.784029 19 H 2.724163 2.186453 2.772491 3.109065 2.578799 20 H 1.085710 2.197386 2.809018 3.790229 2.599318 21 H 2.144172 2.851239 3.463437 4.321907 4.059022 22 H 2.139400 3.516827 3.980078 5.038624 4.097088 11 12 13 14 15 11 H 0.000000 12 C 2.766982 0.000000 13 H 3.124378 1.092397 0.000000 14 H 2.555356 1.091867 1.759824 0.000000 15 H 3.768679 1.090447 1.767792 1.768167 0.000000 16 C 3.473268 2.512650 2.717733 3.480231 2.788834 17 H 3.736323 2.768460 2.520877 3.757541 3.163522 18 H 4.336536 2.753447 3.041851 3.783454 2.583604 19 H 3.781436 3.476283 3.736696 4.340809 3.787578 20 H 3.213174 3.507448 4.331164 3.877598 3.781419 21 H 3.038112 2.767669 3.792122 2.235058 2.966298 22 H 3.675381 4.113521 5.150287 3.861963 4.291195 16 17 18 19 20 16 C 0.000000 17 H 1.092401 0.000000 18 H 1.091361 1.766871 0.000000 19 H 1.093464 1.765791 1.768010 0.000000 20 H 2.696501 3.701187 3.064768 2.453540 0.000000 21 H 4.241737 4.975876 4.436366 4.741847 3.066720 22 H 4.653582 5.586720 4.872331 4.749873 2.415046 21 22 21 H 0.000000 22 H 1.831629 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.726017 -0.931666 -0.029719 2 5 0 2.197289 0.794132 0.004517 3 1 0 2.339562 1.013596 1.169663 4 1 0 1.315543 1.547767 -0.379282 5 1 0 3.099401 0.889115 -0.771990 6 6 0 0.691084 -0.206826 -0.600944 7 6 0 -0.688933 0.026738 0.002955 8 6 0 -1.530011 -1.199360 -0.427343 9 1 0 -2.555037 -1.091603 -0.064852 10 1 0 -1.569094 -1.296680 -1.515511 11 1 0 -1.118325 -2.124262 -0.018492 12 6 0 -0.669661 0.121188 1.534840 13 1 0 -1.686614 0.272046 1.904135 14 1 0 -0.287365 -0.791183 1.997011 15 1 0 -0.057460 0.957616 1.873473 16 6 0 -1.325382 1.295846 -0.587334 17 1 0 -2.360445 1.391836 -0.251518 18 1 0 -0.785219 2.191758 -0.276473 19 1 0 -1.330636 1.265773 -1.680371 20 1 0 0.721552 -0.078988 -1.678670 21 1 0 1.633429 -1.309227 0.978351 22 1 0 2.435574 -1.443742 -0.662787 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5376746 1.9138387 1.7839191 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.6549191081 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.11D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262236/Gau-222373.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -262.558899770 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 279 NBasis= 279 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 279 NOA= 28 NOB= 28 NVA= 251 NVB= 251 **** Warning!!: The largest alpha MO coefficient is 0.66947753D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=780848571. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.02D-14 1.45D-09 XBig12= 7.37D+01 3.33D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.02D-14 1.45D-09 XBig12= 6.88D+00 4.72D-01. 66 vectors produced by pass 2 Test12= 1.02D-14 1.45D-09 XBig12= 7.09D-02 2.68D-02. 66 vectors produced by pass 3 Test12= 1.02D-14 1.45D-09 XBig12= 1.47D-04 1.16D-03. 66 vectors produced by pass 4 Test12= 1.02D-14 1.45D-09 XBig12= 1.64D-07 5.61D-05. 33 vectors produced by pass 5 Test12= 1.02D-14 1.45D-09 XBig12= 2.07D-10 1.62D-06. 3 vectors produced by pass 6 Test12= 1.02D-14 1.45D-09 XBig12= 1.53D-13 4.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 366 with 69 vectors. Isotropic polarizability for W= 0.000000 91.15 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.22806 -10.20650 -10.18308 -10.17441 -10.16788 Alpha occ. eigenvalues -- -10.16623 -6.69158 -0.85853 -0.78609 -0.70196 Alpha occ. eigenvalues -- -0.70031 -0.62981 -0.55376 -0.50975 -0.49459 Alpha occ. eigenvalues -- -0.47300 -0.44689 -0.44031 -0.41203 -0.40202 Alpha occ. eigenvalues -- -0.39361 -0.38003 -0.35576 -0.34879 -0.34407 Alpha occ. eigenvalues -- -0.31288 -0.30627 -0.29654 Alpha virt. eigenvalues -- -0.01942 -0.00481 0.01427 0.01743 0.02509 Alpha virt. eigenvalues -- 0.03736 0.04221 0.04454 0.04921 0.05269 Alpha virt. eigenvalues -- 0.06542 0.07472 0.08107 0.08273 0.08582 Alpha virt. eigenvalues -- 0.08737 0.09611 0.10218 0.11145 0.11674 Alpha virt. eigenvalues -- 0.12089 0.12237 0.14157 0.14363 0.15576 Alpha virt. eigenvalues -- 0.16452 0.16751 0.17820 0.18103 0.18761 Alpha virt. eigenvalues -- 0.19292 0.19743 0.20467 0.20783 0.22108 Alpha virt. eigenvalues -- 0.22780 0.22937 0.23712 0.24389 0.25047 Alpha virt. eigenvalues -- 0.25743 0.26502 0.26755 0.27474 0.29012 Alpha virt. eigenvalues -- 0.29465 0.30165 0.31815 0.34344 0.35432 Alpha virt. eigenvalues -- 0.36255 0.38086 0.38952 0.39763 0.42156 Alpha virt. eigenvalues -- 0.42667 0.44807 0.45575 0.46221 0.48124 Alpha virt. eigenvalues -- 0.48515 0.49187 0.50827 0.52069 0.53659 Alpha virt. eigenvalues -- 0.54638 0.55623 0.56715 0.57816 0.58141 Alpha virt. eigenvalues -- 0.60040 0.60398 0.61450 0.62604 0.62951 Alpha virt. eigenvalues -- 0.63489 0.63846 0.64778 0.65399 0.66224 Alpha virt. eigenvalues -- 0.67143 0.68604 0.69102 0.71018 0.73238 Alpha virt. eigenvalues -- 0.74788 0.75067 0.76212 0.76693 0.78792 Alpha virt. eigenvalues -- 0.79508 0.81390 0.84862 0.86709 0.88140 Alpha virt. eigenvalues -- 0.88585 0.91612 0.93501 0.94467 0.96590 Alpha virt. eigenvalues -- 0.99881 1.02015 1.03154 1.04497 1.07295 Alpha virt. eigenvalues -- 1.09358 1.11012 1.11827 1.13557 1.18012 Alpha virt. eigenvalues -- 1.18879 1.19676 1.21937 1.22191 1.24661 Alpha virt. eigenvalues -- 1.24863 1.30397 1.32953 1.35271 1.36285 Alpha virt. eigenvalues -- 1.37133 1.38198 1.41113 1.43426 1.45308 Alpha virt. eigenvalues -- 1.47111 1.48943 1.50631 1.50770 1.53770 Alpha virt. eigenvalues -- 1.56801 1.63430 1.66761 1.73160 1.76811 Alpha virt. eigenvalues -- 1.79313 1.81435 1.82313 1.84350 1.86822 Alpha virt. eigenvalues -- 1.88641 1.90852 1.91608 1.92445 1.94769 Alpha virt. eigenvalues -- 1.98502 1.99530 2.00720 2.05792 2.06743 Alpha virt. eigenvalues -- 2.08393 2.11951 2.12154 2.14985 2.19605 Alpha virt. eigenvalues -- 2.21418 2.23310 2.24506 2.25370 2.26593 Alpha virt. eigenvalues -- 2.28609 2.31156 2.31972 2.34104 2.35621 Alpha virt. eigenvalues -- 2.36657 2.38121 2.39961 2.40786 2.41096 Alpha virt. eigenvalues -- 2.41446 2.43897 2.45813 2.47056 2.49134 Alpha virt. eigenvalues -- 2.50592 2.54902 2.58679 2.60051 2.66114 Alpha virt. eigenvalues -- 2.66386 2.70761 2.71986 2.74221 2.76480 Alpha virt. eigenvalues -- 2.79655 2.80370 2.86892 2.89299 2.92489 Alpha virt. eigenvalues -- 2.93139 2.94908 2.98927 3.01101 3.08237 Alpha virt. eigenvalues -- 3.12201 3.15311 3.17188 3.21407 3.22383 Alpha virt. eigenvalues -- 3.25805 3.26376 3.27608 3.30747 3.32010 Alpha virt. eigenvalues -- 3.33430 3.36689 3.38015 3.45809 3.47310 Alpha virt. eigenvalues -- 3.52654 3.54821 3.55865 3.57146 3.58687 Alpha virt. eigenvalues -- 3.59917 3.62018 3.64233 3.65182 3.65833 Alpha virt. eigenvalues -- 3.67314 3.69488 3.74044 3.75708 3.78320 Alpha virt. eigenvalues -- 3.81491 3.87260 3.87506 3.93871 3.94951 Alpha virt. eigenvalues -- 3.99336 4.02041 4.14287 4.22107 4.22721 Alpha virt. eigenvalues -- 4.23212 4.24700 4.29316 4.30805 4.35014 Alpha virt. eigenvalues -- 4.44879 4.51114 4.52632 4.87477 14.82804 Alpha virt. eigenvalues -- 23.77443 23.93179 24.01317 24.04879 24.06129 Alpha virt. eigenvalues -- 24.10682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.375916 0.106967 -0.028398 -0.086769 0.011024 0.182040 2 B 0.106967 3.772991 0.446286 0.326405 0.469385 0.034362 3 H -0.028398 0.446286 0.683319 -0.022391 -0.015260 0.022689 4 H -0.086769 0.326405 -0.022391 0.689713 -0.018362 0.086893 5 H 0.011024 0.469385 -0.015260 -0.018362 0.682770 -0.099173 6 C 0.182040 0.034362 0.022689 0.086893 -0.099173 5.640803 7 C 0.128957 -0.010208 -0.050307 0.031553 0.019876 -0.218039 8 C 0.056902 -0.022155 -0.002329 0.000516 0.001270 -0.038116 9 H -0.000511 0.000670 0.000019 -0.000128 0.000007 0.030510 10 H -0.001847 0.000955 0.000013 0.000038 0.000007 -0.017671 11 H 0.003018 -0.001126 0.000052 -0.000073 -0.000002 -0.020158 12 C -0.073060 -0.011476 0.017881 -0.034475 -0.009714 0.170540 13 H 0.002430 0.000888 0.000093 -0.000043 0.000009 0.030512 14 H -0.019184 -0.000496 0.000485 0.000379 -0.000005 -0.009708 15 H -0.003685 -0.002783 -0.001247 -0.000451 -0.000019 -0.002002 16 C -0.094494 0.004250 -0.003657 0.006718 0.008298 -0.005343 17 H -0.002297 -0.000011 -0.000036 0.000176 -0.000006 0.032488 18 H -0.002827 -0.005319 0.000145 0.002057 -0.000160 -0.015893 19 H 0.008628 0.001097 0.000049 -0.001014 0.000006 -0.029547 20 H -0.034671 -0.001227 0.001226 -0.019479 0.002715 0.395005 21 H 0.413863 -0.003270 -0.012966 0.001038 0.003554 -0.103636 22 H 0.374546 -0.015047 0.002186 0.002663 -0.012157 0.032776 7 8 9 10 11 12 1 C 0.128957 0.056902 -0.000511 -0.001847 0.003018 -0.073060 2 B -0.010208 -0.022155 0.000670 0.000955 -0.001126 -0.011476 3 H -0.050307 -0.002329 0.000019 0.000013 0.000052 0.017881 4 H 0.031553 0.000516 -0.000128 0.000038 -0.000073 -0.034475 5 H 0.019876 0.001270 0.000007 0.000007 -0.000002 -0.009714 6 C -0.218039 -0.038116 0.030510 -0.017671 -0.020158 0.170540 7 C 5.251079 0.224404 -0.048602 0.004493 -0.004110 -0.062195 8 C 0.224404 5.350251 0.423617 0.381644 0.398143 -0.092530 9 H -0.048602 0.423617 0.553760 -0.028824 -0.028045 -0.019456 10 H 0.004493 0.381644 -0.028824 0.557234 -0.028669 0.027336 11 H -0.004110 0.398143 -0.028045 -0.028669 0.545657 -0.020385 12 C -0.062195 -0.092530 -0.019456 0.027336 -0.020385 5.540278 13 H -0.010671 -0.023815 0.001959 0.000064 -0.000008 0.405660 14 H 0.006338 -0.011065 0.000092 -0.000030 0.001353 0.379667 15 H -0.028440 0.021276 0.000059 -0.000354 0.000001 0.423708 16 C 0.225487 -0.138864 -0.012225 -0.019680 0.026243 -0.099371 17 H -0.032502 -0.015474 0.002131 -0.000119 0.000101 -0.022700 18 H -0.007968 0.023377 0.000081 0.000007 -0.000398 -0.009221 19 H 0.005844 -0.014915 0.000025 0.001511 -0.000040 0.024958 20 H -0.035121 -0.018008 -0.000043 0.002049 -0.000037 0.011892 21 H 0.080451 -0.010904 -0.000028 0.000047 -0.000654 -0.030128 22 H -0.028117 -0.000135 0.000049 0.000124 0.000079 0.008126 13 14 15 16 17 18 1 C 0.002430 -0.019184 -0.003685 -0.094494 -0.002297 -0.002827 2 B 0.000888 -0.000496 -0.002783 0.004250 -0.000011 -0.005319 3 H 0.000093 0.000485 -0.001247 -0.003657 -0.000036 0.000145 4 H -0.000043 0.000379 -0.000451 0.006718 0.000176 0.002057 5 H 0.000009 -0.000005 -0.000019 0.008298 -0.000006 -0.000160 6 C 0.030512 -0.009708 -0.002002 -0.005343 0.032488 -0.015893 7 C -0.010671 0.006338 -0.028440 0.225487 -0.032502 -0.007968 8 C -0.023815 -0.011065 0.021276 -0.138864 -0.015474 0.023377 9 H 0.001959 0.000092 0.000059 -0.012225 0.002131 0.000081 10 H 0.000064 -0.000030 -0.000354 -0.019680 -0.000119 0.000007 11 H -0.000008 0.001353 0.000001 0.026243 0.000101 -0.000398 12 C 0.405660 0.379667 0.423708 -0.099371 -0.022700 -0.009221 13 H 0.553243 -0.029960 -0.028508 -0.025948 0.001544 -0.000280 14 H -0.029960 0.566999 -0.027735 0.027162 0.000036 -0.000122 15 H -0.028508 -0.027735 0.517075 -0.019702 0.000105 0.001458 16 C -0.025948 0.027162 -0.019702 5.402971 0.419052 0.396970 17 H 0.001544 0.000036 0.000105 0.419052 0.554220 -0.028002 18 H -0.000280 -0.000122 0.001458 0.396970 -0.028002 0.535337 19 H 0.000149 -0.000415 -0.000045 0.375455 -0.030081 -0.027254 20 H -0.000183 -0.000263 -0.000002 0.008888 -0.000369 0.000332 21 H -0.000163 0.000006 -0.000486 0.008601 -0.000015 -0.000010 22 H 0.000003 0.000377 -0.000038 -0.000593 0.000016 -0.000015 19 20 21 22 1 C 0.008628 -0.034671 0.413863 0.374546 2 B 0.001097 -0.001227 -0.003270 -0.015047 3 H 0.000049 0.001226 -0.012966 0.002186 4 H -0.001014 -0.019479 0.001038 0.002663 5 H 0.000006 0.002715 0.003554 -0.012157 6 C -0.029547 0.395005 -0.103636 0.032776 7 C 0.005844 -0.035121 0.080451 -0.028117 8 C -0.014915 -0.018008 -0.010904 -0.000135 9 H 0.000025 -0.000043 -0.000028 0.000049 10 H 0.001511 0.002049 0.000047 0.000124 11 H -0.000040 -0.000037 -0.000654 0.000079 12 C 0.024958 0.011892 -0.030128 0.008126 13 H 0.000149 -0.000183 -0.000163 0.000003 14 H -0.000415 -0.000263 0.000006 0.000377 15 H -0.000045 -0.000002 -0.000486 -0.000038 16 C 0.375455 0.008888 0.008601 -0.000593 17 H -0.030081 -0.000369 -0.000015 0.000016 18 H -0.027254 0.000332 -0.000010 -0.000015 19 H 0.562302 0.003587 0.000006 -0.000028 20 H 0.003587 0.559873 0.006945 -0.009623 21 H 0.000006 0.006945 0.576540 -0.038088 22 H -0.000028 -0.009623 -0.038088 0.559685 Mulliken charges: 1 1 C -0.316547 2 B -0.091139 3 H -0.037852 4 H 0.035034 5 H -0.044064 6 C -0.099331 7 C 0.557797 8 C -0.493089 9 H 0.124884 10 H 0.121671 11 H 0.129058 12 C -0.525333 13 H 0.123026 14 H 0.116087 15 H 0.151817 16 C -0.490217 17 H 0.121744 18 H 0.137706 19 H 0.119721 20 H 0.126515 21 H 0.109297 22 H 0.123213 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.084037 2 B -0.138020 6 C 0.027184 7 C 0.557797 8 C -0.117475 12 C -0.134403 16 C -0.111046 APT charges: 1 1 C -0.098626 2 B 0.077321 3 H -0.163069 4 H -0.084336 5 H -0.180265 6 C 0.332529 7 C 0.075048 8 C 0.027784 9 H -0.023668 10 H -0.011122 11 H -0.008946 12 C 0.013378 13 H -0.007739 14 H -0.011891 15 H 0.009755 16 C 0.030232 17 H -0.015047 18 H -0.001007 19 H -0.018060 20 H -0.006943 21 H 0.034374 22 H 0.030298 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.033955 2 B -0.350349 6 C 0.325586 7 C 0.075048 8 C -0.015952 12 C 0.003503 16 C -0.003881 Electronic spatial extent (au): = 889.0214 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5369 Y= -1.6932 Z= -0.5001 Tot= 3.0908 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.1521 YY= -50.1682 ZZ= -48.0079 XY= -4.8074 XZ= -0.7303 YZ= -0.1822 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0427 YY= 0.9412 ZZ= 3.1015 XY= -4.8074 XZ= -0.7303 YZ= -0.1822 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.4442 YYY= -7.9389 ZZZ= -3.9772 XYY= -6.1386 XXY= -14.0422 XXZ= 0.1823 XZZ= -5.2933 YZZ= -4.1364 YYZ= 1.5368 XYZ= 0.1719 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -790.6011 YYYY= -334.8777 ZZZZ= -263.7675 XXXY= -47.9310 XXXZ= -6.9394 YYYX= -20.4536 YYYZ= -1.0421 ZZZX= 0.4574 ZZZY= -0.4962 XXYY= -185.7394 XXZZ= -171.8803 YYZZ= -100.6003 XXYZ= 3.6649 YYXZ= -0.0584 ZZXY= -9.3063 N-N= 3.216549191081D+02 E-N=-1.249051740171D+03 KE= 2.611728289365D+02 Exact polarizability: 102.043 3.396 88.798 1.833 -0.118 82.619 Approx polarizability: 135.510 2.577 134.559 5.487 -0.870 120.817 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 --- -208.0859 -6.7273 -2.1377 -0.0005 0.0002 0.0003 Low frequencies --- 7.5842 77.0804 195.4994 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 10.4721864 28.1280192 13.2408046 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 -- -208.0835 77.0756 195.4981 Red. masses -- 1.9600 2.1078 1.8946 Frc consts -- 0.0500 0.0074 0.0427 IR Inten -- 43.5013 1.9289 6.4084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.07 -0.01 -0.04 -0.06 -0.15 -0.04 -0.01 0.04 2 5 0.02 0.24 -0.01 0.03 -0.07 0.17 0.15 -0.06 -0.13 3 1 0.33 -0.33 0.06 0.07 -0.34 0.22 0.56 -0.18 -0.15 4 1 0.30 0.62 0.32 0.05 0.06 0.37 0.02 0.03 0.34 5 1 0.08 -0.14 0.02 0.02 0.04 0.18 -0.12 -0.05 -0.43 6 6 -0.02 -0.13 -0.01 -0.00 0.08 -0.03 -0.00 0.07 0.07 7 6 0.01 -0.03 -0.00 -0.00 0.02 -0.01 -0.02 0.03 0.03 8 6 -0.05 0.00 0.01 0.06 -0.04 0.07 0.09 -0.02 -0.05 9 1 -0.05 0.05 -0.01 0.04 -0.05 0.04 0.05 -0.11 -0.13 10 1 -0.03 -0.02 0.01 0.09 -0.14 0.08 0.18 -0.01 -0.06 11 1 -0.09 -0.01 0.03 0.08 0.01 0.16 0.13 0.00 -0.04 12 6 0.01 -0.01 -0.00 0.03 0.11 -0.01 -0.10 0.01 0.03 13 1 0.02 0.02 -0.00 0.01 -0.04 0.01 -0.12 0.04 -0.02 14 1 -0.02 -0.02 0.01 0.18 0.19 0.03 -0.15 0.00 0.04 15 1 0.04 -0.03 -0.02 -0.09 0.22 -0.08 -0.10 -0.00 0.06 16 6 0.04 -0.01 -0.01 -0.07 -0.04 -0.06 -0.07 0.00 0.02 17 1 0.04 0.00 -0.01 -0.04 -0.02 0.03 -0.10 -0.08 -0.05 18 1 0.06 -0.02 -0.01 -0.06 -0.00 -0.19 -0.16 0.03 0.08 19 1 0.05 -0.02 -0.01 -0.18 -0.14 -0.06 0.01 0.04 0.02 20 1 0.07 0.06 0.02 0.03 0.29 -0.01 0.02 0.10 0.07 21 1 0.01 0.03 0.03 -0.07 -0.24 -0.22 -0.04 0.03 0.06 22 1 0.14 0.16 0.07 -0.04 0.04 -0.23 -0.10 -0.08 0.04 4 5 6 A A A Frequencies -- 215.8620 251.7743 265.2267 Red. masses -- 1.0682 1.3233 1.1529 Frc consts -- 0.0293 0.0494 0.0478 IR Inten -- 0.1532 0.0758 0.9559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.05 -0.01 -0.08 -0.06 -0.03 0.04 2 5 -0.00 -0.01 0.03 -0.03 0.01 -0.02 0.02 0.00 -0.01 3 1 0.01 -0.04 0.04 -0.03 -0.02 -0.01 -0.07 0.03 -0.01 4 1 -0.02 0.00 0.08 -0.07 -0.02 0.02 0.14 0.06 -0.17 5 1 -0.02 0.02 0.03 -0.05 0.09 -0.03 0.12 -0.18 0.09 6 6 0.00 0.01 -0.01 -0.00 -0.02 0.02 -0.01 -0.02 -0.02 7 6 -0.00 0.00 -0.01 0.00 -0.01 0.03 0.01 0.02 -0.01 8 6 0.00 -0.01 0.02 -0.02 -0.00 0.04 0.04 -0.00 -0.03 9 1 0.09 -0.17 0.33 -0.04 0.06 -0.04 0.11 -0.18 0.23 10 1 -0.29 0.16 0.02 0.06 -0.07 0.05 -0.20 0.19 -0.03 11 1 0.20 -0.04 -0.24 -0.08 0.01 0.13 0.24 -0.03 -0.29 12 6 0.04 0.02 -0.01 -0.07 0.02 0.03 0.02 0.02 -0.01 13 1 0.09 0.37 -0.01 -0.12 -0.17 -0.02 -0.03 -0.36 0.01 14 1 -0.27 -0.11 -0.01 0.08 0.10 0.06 0.38 0.18 -0.01 15 1 0.32 -0.19 -0.03 -0.25 0.14 0.04 -0.29 0.27 -0.04 16 6 -0.02 -0.01 -0.02 0.08 0.01 -0.02 -0.03 0.02 0.03 17 1 -0.11 -0.17 -0.25 -0.07 -0.16 -0.43 -0.06 -0.07 -0.02 18 1 -0.20 0.02 0.20 -0.15 0.02 0.36 -0.10 0.03 0.13 19 1 0.23 0.11 -0.03 0.54 0.19 -0.02 0.03 0.09 0.03 20 1 0.02 0.04 -0.01 -0.06 0.01 0.02 0.01 -0.06 -0.02 21 1 -0.05 -0.02 -0.01 0.15 -0.07 -0.09 -0.08 0.04 0.06 22 1 -0.00 0.01 0.01 0.02 0.05 -0.17 -0.03 -0.06 0.10 7 8 9 A A A Frequencies -- 275.6911 302.5213 335.4512 Red. masses -- 1.3377 1.6614 2.1565 Frc consts -- 0.0599 0.0896 0.1430 IR Inten -- 0.6585 1.3325 4.7800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.01 0.01 0.03 0.10 0.06 0.06 -0.02 2 5 -0.02 0.00 0.00 -0.01 -0.03 0.02 0.23 0.00 0.04 3 1 -0.17 0.06 0.01 0.20 -0.08 0.01 0.02 0.13 0.04 4 1 0.14 0.05 -0.25 -0.21 -0.08 0.35 0.38 0.04 -0.31 5 1 0.14 -0.19 0.15 -0.21 0.17 -0.18 0.40 -0.22 0.19 6 6 -0.02 -0.00 -0.04 0.02 0.01 0.01 0.02 0.02 -0.01 7 6 0.01 0.02 -0.01 -0.01 -0.02 -0.04 -0.01 0.01 -0.01 8 6 0.08 -0.03 -0.02 -0.10 0.04 -0.03 -0.11 0.05 0.06 9 1 -0.03 0.07 -0.36 -0.12 0.21 -0.13 -0.09 0.22 0.08 10 1 0.42 -0.25 -0.01 -0.02 -0.02 -0.03 -0.16 -0.03 0.07 11 1 -0.06 0.05 0.29 -0.27 0.01 0.06 -0.23 0.03 0.13 12 6 0.06 0.02 -0.01 0.16 -0.02 -0.05 -0.05 -0.08 -0.00 13 1 0.09 0.16 0.02 0.19 -0.19 0.11 -0.06 -0.12 -0.02 14 1 -0.05 -0.02 -0.01 0.39 0.06 -0.10 -0.06 -0.12 -0.08 15 1 0.17 -0.05 -0.04 0.07 0.09 -0.15 -0.06 -0.11 0.10 16 6 -0.05 0.02 0.06 -0.06 -0.03 -0.02 -0.11 -0.05 -0.04 17 1 -0.11 -0.15 -0.08 -0.11 -0.18 -0.15 -0.15 -0.19 -0.12 18 1 -0.21 0.04 0.27 -0.20 0.01 0.12 -0.25 0.03 -0.02 19 1 0.11 0.18 0.05 0.09 0.06 -0.02 -0.04 -0.06 -0.04 20 1 -0.02 -0.04 -0.04 0.10 0.02 0.01 0.01 0.02 -0.01 21 1 -0.14 0.03 0.03 -0.06 0.02 0.08 0.07 0.05 -0.02 22 1 -0.05 -0.06 0.08 0.04 0.00 0.14 0.00 0.01 -0.05 10 11 12 A A A Frequencies -- 359.0725 387.4552 449.5991 Red. masses -- 2.2509 2.2610 2.6120 Frc consts -- 0.1710 0.2000 0.3111 IR Inten -- 0.4492 0.1100 8.4680 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.04 -0.05 0.06 0.04 0.03 0.04 -0.15 0.01 2 5 0.01 0.01 0.01 0.06 -0.02 0.02 -0.13 0.01 -0.05 3 1 -0.05 0.01 0.02 0.09 -0.04 0.03 -0.10 -0.13 -0.03 4 1 0.02 -0.03 -0.08 -0.03 -0.04 0.14 -0.15 0.02 0.10 5 1 0.06 0.03 0.07 -0.00 0.09 -0.03 -0.13 0.09 -0.03 6 6 0.02 -0.10 0.05 0.05 -0.03 -0.07 0.14 -0.04 -0.03 7 6 0.01 -0.06 0.05 -0.01 -0.06 -0.12 0.14 0.08 -0.04 8 6 -0.04 0.04 -0.15 -0.06 -0.11 0.06 0.07 0.15 0.08 9 1 -0.07 0.07 -0.24 -0.02 -0.04 0.15 0.10 0.27 0.15 10 1 0.05 0.27 -0.17 -0.17 -0.29 0.08 -0.02 0.07 0.09 11 1 -0.16 -0.08 -0.30 -0.03 -0.04 0.19 0.01 0.15 0.13 12 6 -0.01 0.17 0.04 -0.08 0.06 -0.14 -0.07 -0.04 -0.04 13 1 0.00 0.36 0.00 -0.11 0.12 -0.25 -0.15 -0.09 -0.24 14 1 -0.08 0.25 0.25 -0.12 0.12 0.01 -0.19 -0.11 -0.08 15 1 0.06 0.20 -0.16 -0.12 0.11 -0.20 -0.14 -0.09 0.22 16 6 -0.08 -0.08 0.09 0.01 0.07 0.15 -0.11 -0.00 0.01 17 1 -0.06 -0.20 0.17 0.06 0.07 0.32 -0.09 -0.29 0.14 18 1 -0.15 -0.04 0.08 0.12 -0.06 0.34 -0.32 0.14 -0.04 19 1 -0.16 -0.06 0.09 -0.12 0.39 0.14 -0.25 0.00 0.01 20 1 -0.03 -0.11 0.04 0.13 -0.01 -0.07 0.17 -0.10 -0.03 21 1 0.25 -0.08 -0.04 -0.04 0.03 0.01 0.05 -0.07 0.04 22 1 0.09 0.03 -0.14 0.11 0.02 0.09 0.15 -0.07 0.07 13 14 15 A A A Frequencies -- 509.8625 610.2903 697.7068 Red. masses -- 2.4925 3.2751 1.7332 Frc consts -- 0.3818 0.7187 0.4971 IR Inten -- 1.6328 15.1192 8.8062 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 -0.00 0.05 0.23 0.01 -0.07 -0.08 -0.02 2 5 0.02 0.01 0.03 0.01 -0.13 0.04 0.15 0.14 0.07 3 1 0.04 -0.05 0.04 0.04 -0.40 0.10 0.03 0.34 0.04 4 1 -0.02 -0.04 0.02 -0.01 0.01 0.35 -0.36 -0.40 0.01 5 1 0.02 0.07 0.04 0.03 0.14 0.09 -0.03 0.53 -0.09 6 6 -0.06 -0.15 0.12 -0.15 -0.22 -0.21 -0.05 -0.06 -0.05 7 6 -0.11 0.09 -0.03 0.04 0.03 0.03 0.01 0.00 0.00 8 6 0.04 -0.03 0.00 0.08 0.07 0.01 0.02 0.03 0.01 9 1 0.01 -0.25 -0.01 0.05 0.01 -0.05 0.02 0.02 -0.00 10 1 0.08 -0.12 0.01 0.15 0.12 0.01 0.03 0.03 0.01 11 1 0.25 0.09 0.07 0.11 0.07 -0.02 0.03 0.03 0.00 12 6 0.03 -0.02 -0.05 -0.01 0.00 0.08 -0.00 -0.00 -0.00 13 1 0.11 -0.06 0.18 -0.07 -0.04 -0.06 -0.02 -0.01 -0.04 14 1 0.11 -0.10 -0.27 -0.07 -0.01 0.09 -0.01 0.00 0.01 15 1 0.13 -0.10 -0.05 -0.08 0.01 0.18 -0.02 0.00 0.02 16 6 -0.10 0.18 -0.06 -0.00 -0.00 -0.00 0.01 -0.01 0.01 17 1 -0.09 0.19 -0.04 -0.02 -0.07 -0.02 0.01 -0.02 0.01 18 1 -0.07 0.16 -0.04 -0.06 0.05 -0.05 -0.00 -0.00 -0.00 19 1 -0.12 0.20 -0.06 0.00 -0.06 -0.00 0.01 -0.02 0.01 20 1 -0.05 -0.26 0.11 -0.22 -0.26 -0.22 -0.10 -0.16 -0.06 21 1 0.49 -0.08 0.02 -0.12 0.32 0.02 -0.19 -0.07 -0.02 22 1 -0.01 0.04 -0.23 0.09 0.07 0.18 -0.23 -0.29 -0.03 16 17 18 A A A Frequencies -- 709.9280 796.0701 858.1148 Red. masses -- 2.8661 1.1769 1.8437 Frc consts -- 0.8511 0.4394 0.7999 IR Inten -- 3.6276 6.4518 8.8381 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.01 0.02 0.01 -0.01 -0.03 0.04 -0.02 2 5 0.02 0.02 -0.04 -0.03 -0.00 0.09 -0.03 0.00 0.06 3 1 -0.13 -0.05 -0.01 0.37 0.49 -0.05 0.18 0.04 0.02 4 1 -0.08 -0.05 0.05 0.03 -0.07 -0.17 0.04 0.04 -0.05 5 1 0.07 0.16 0.05 -0.28 -0.39 -0.26 -0.14 -0.09 -0.09 6 6 0.15 0.01 -0.15 -0.03 -0.06 -0.03 -0.04 0.01 0.04 7 6 -0.03 0.00 0.01 0.01 -0.01 -0.00 0.17 0.02 -0.04 8 6 -0.09 -0.12 -0.04 0.02 0.02 0.01 -0.04 -0.13 -0.06 9 1 -0.12 -0.22 -0.10 0.01 -0.01 -0.01 0.04 0.16 0.08 10 1 -0.03 -0.10 -0.05 0.04 0.03 0.01 -0.23 -0.19 -0.05 11 1 -0.05 -0.12 -0.07 0.04 0.03 -0.00 -0.21 -0.18 -0.02 12 6 0.00 0.01 0.23 -0.00 -0.00 0.01 0.05 0.01 0.06 13 1 0.00 0.00 0.25 -0.01 -0.01 -0.02 -0.06 -0.02 -0.23 14 1 0.00 0.02 0.25 -0.01 0.01 0.04 -0.09 -0.00 0.16 15 1 -0.01 0.01 0.25 -0.01 0.01 0.02 -0.08 0.03 0.26 16 6 -0.07 0.15 -0.07 -0.01 0.02 -0.01 0.02 0.07 -0.04 17 1 -0.09 0.22 -0.13 -0.01 -0.01 0.00 0.04 -0.20 0.11 18 1 -0.06 0.15 -0.09 -0.03 0.03 -0.01 -0.18 0.19 -0.06 19 1 -0.03 0.11 -0.07 -0.03 0.03 -0.01 -0.16 0.12 -0.04 20 1 0.21 0.09 -0.14 0.04 0.21 0.01 -0.07 -0.16 0.02 21 1 -0.29 -0.01 0.00 -0.19 -0.25 -0.12 0.20 0.17 0.05 22 1 0.32 -0.07 0.30 0.22 0.22 0.05 -0.37 -0.19 -0.20 19 20 21 A A A Frequencies -- 900.9991 932.1877 940.5803 Red. masses -- 1.3197 1.7485 1.7618 Frc consts -- 0.6312 0.8952 0.9183 IR Inten -- 2.9195 0.2154 0.4828 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.07 0.01 -0.01 0.00 -0.01 0.01 0.01 2 5 -0.05 0.01 0.09 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 1 0.29 -0.01 0.05 -0.01 0.04 -0.01 0.02 0.02 -0.00 4 1 0.09 0.06 -0.14 -0.01 -0.02 0.01 0.00 0.00 0.00 5 1 -0.21 -0.14 -0.12 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 6 6 0.05 0.03 -0.05 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 7 6 -0.05 0.00 0.01 0.01 0.15 0.04 -0.04 0.04 -0.14 8 6 -0.01 0.02 0.01 -0.12 -0.06 -0.02 0.01 0.06 -0.07 9 1 -0.03 -0.07 -0.03 -0.20 -0.44 -0.14 0.09 0.05 0.16 10 1 0.05 0.03 0.01 0.10 -0.10 -0.03 -0.19 -0.34 -0.02 11 1 0.06 0.05 0.01 0.19 0.08 -0.02 0.17 0.25 0.21 12 6 -0.02 0.00 -0.01 0.01 0.08 -0.05 -0.05 0.04 0.14 13 1 0.02 0.01 0.11 -0.02 -0.14 -0.05 0.06 -0.02 0.46 14 1 0.03 -0.01 -0.06 -0.04 -0.12 -0.40 0.11 -0.02 -0.11 15 1 0.03 -0.01 -0.06 0.00 -0.07 0.32 0.11 -0.06 0.10 16 6 -0.01 -0.03 0.02 0.09 -0.05 0.07 0.06 -0.11 -0.03 17 1 -0.02 0.09 -0.05 0.06 -0.32 0.06 0.13 -0.23 0.23 18 1 0.07 -0.07 0.02 -0.17 0.17 -0.11 0.06 -0.20 0.22 19 1 0.07 -0.05 0.02 0.02 -0.29 0.08 -0.15 0.26 -0.04 20 1 -0.02 -0.09 -0.07 -0.00 0.05 -0.01 0.10 -0.06 -0.01 21 1 0.15 0.60 0.18 -0.05 -0.03 -0.01 0.09 -0.06 -0.01 22 1 -0.12 -0.50 0.13 0.09 0.04 0.06 -0.06 0.06 -0.09 22 23 24 A A A Frequencies -- 968.5934 1010.1735 1016.0722 Red. masses -- 1.2025 1.2461 1.2683 Frc consts -- 0.6647 0.7492 0.7715 IR Inten -- 0.0256 22.2550 1.0398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.10 -0.06 -0.02 0.01 -0.02 -0.05 2 5 0.00 0.00 0.00 0.04 -0.04 0.03 0.01 -0.02 -0.01 3 1 0.01 0.01 0.00 0.01 0.10 0.00 -0.06 0.02 -0.01 4 1 0.00 0.00 0.00 -0.07 -0.16 -0.02 -0.01 -0.04 -0.01 5 1 -0.01 -0.01 -0.01 -0.03 0.08 -0.04 0.04 0.12 0.03 6 6 0.00 0.00 -0.00 -0.02 0.04 -0.02 -0.04 -0.02 0.05 7 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.03 -0.01 0.05 8 6 0.02 -0.04 0.07 0.00 -0.00 -0.01 0.04 -0.04 -0.00 9 1 -0.05 0.07 -0.15 0.01 0.02 0.01 0.08 0.20 0.06 10 1 0.15 0.36 0.02 -0.02 -0.02 -0.00 -0.09 0.03 -0.00 11 1 -0.20 -0.26 -0.21 0.00 0.01 0.01 -0.16 -0.13 -0.02 12 6 0.01 0.08 -0.00 0.02 -0.00 0.01 -0.07 0.01 -0.03 13 1 -0.02 -0.16 -0.00 -0.02 0.00 -0.10 0.06 0.00 0.31 14 1 -0.06 -0.13 -0.35 -0.04 -0.00 0.05 0.12 -0.00 -0.20 15 1 0.01 -0.08 0.38 -0.04 0.02 0.06 0.12 -0.06 -0.20 16 6 -0.03 -0.04 -0.06 -0.01 -0.01 0.01 0.05 0.04 -0.04 17 1 0.04 0.11 0.12 -0.01 0.04 -0.02 0.08 -0.26 0.14 18 1 0.17 -0.26 0.24 0.03 -0.02 -0.00 -0.17 0.16 -0.00 19 1 -0.07 0.36 -0.07 0.03 -0.02 0.01 -0.18 0.10 -0.04 20 1 0.01 -0.02 -0.01 -0.03 -0.15 -0.04 -0.25 0.32 0.09 21 1 0.01 -0.02 -0.00 0.48 0.36 0.18 -0.18 0.28 0.04 22 1 -0.01 0.01 -0.01 0.43 0.54 0.09 0.28 -0.06 0.29 25 26 27 A A A Frequencies -- 1040.1685 1061.2755 1090.8154 Red. masses -- 1.3622 1.2423 1.1991 Frc consts -- 0.8683 0.8244 0.8406 IR Inten -- 2.0418 8.9116 14.5554 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 0.03 -0.03 -0.01 -0.03 -0.01 0.03 2 5 -0.01 0.00 0.01 -0.00 -0.05 -0.02 -0.02 -0.08 0.00 3 1 0.08 0.01 -0.00 -0.12 0.29 -0.06 0.03 0.51 -0.10 4 1 -0.00 0.01 0.01 0.16 0.18 0.09 0.29 0.38 0.21 5 1 -0.02 -0.02 -0.00 0.04 0.29 0.05 -0.01 0.34 0.05 6 6 0.01 -0.01 -0.03 -0.06 -0.06 0.03 0.02 -0.00 -0.06 7 6 0.01 0.07 0.02 -0.01 0.02 -0.02 0.00 0.00 0.00 8 6 0.06 -0.06 -0.06 0.00 0.01 -0.04 0.00 -0.02 0.04 9 1 0.19 0.39 0.17 0.05 0.04 0.08 -0.03 -0.00 -0.07 10 1 -0.30 -0.16 -0.04 -0.09 -0.15 -0.02 0.08 0.16 0.02 11 1 -0.25 -0.14 0.06 0.05 0.09 0.08 -0.07 -0.11 -0.09 12 6 -0.04 0.05 -0.02 0.06 0.02 0.01 -0.05 -0.02 0.00 13 1 0.02 -0.05 0.18 -0.04 -0.05 -0.25 0.03 0.05 0.20 14 1 0.05 -0.05 -0.29 -0.10 -0.03 0.05 0.09 0.03 -0.03 15 1 0.07 -0.06 0.07 -0.07 0.03 0.21 0.06 -0.02 -0.18 16 6 -0.05 -0.01 0.08 -0.04 -0.03 0.01 0.02 0.02 0.01 17 1 -0.11 0.28 -0.21 -0.05 0.17 -0.07 0.01 -0.10 0.01 18 1 0.13 -0.05 -0.11 0.14 -0.15 0.04 -0.07 0.10 -0.05 19 1 0.26 -0.29 0.09 0.10 -0.00 0.01 -0.02 -0.06 0.01 20 1 -0.07 -0.19 -0.06 0.12 0.58 0.12 0.17 -0.11 -0.07 21 1 -0.06 -0.14 -0.05 0.03 0.18 0.07 0.19 -0.06 0.03 22 1 0.05 0.06 0.00 0.01 -0.18 0.09 -0.17 0.03 -0.17 28 29 30 A A A Frequencies -- 1122.7433 1142.0917 1177.7601 Red. masses -- 1.1538 1.0467 1.0800 Frc consts -- 0.8569 0.8044 0.8827 IR Inten -- 6.5131 1.0695 69.5060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.02 -0.01 -0.03 -0.00 -0.00 0.00 2 5 0.01 0.03 -0.01 0.00 0.01 -0.02 -0.07 -0.01 -0.03 3 1 -0.14 -0.07 0.02 -0.13 0.40 -0.06 0.67 0.04 -0.12 4 1 -0.27 -0.26 0.07 -0.24 0.03 0.60 -0.17 -0.18 -0.10 5 1 0.06 -0.33 0.00 0.20 -0.46 0.17 0.40 0.13 0.52 6 6 -0.00 -0.05 -0.05 0.01 0.02 0.00 0.00 0.00 -0.00 7 6 -0.01 -0.01 -0.03 0.01 -0.01 0.02 -0.02 0.01 0.00 8 6 0.02 -0.02 0.03 -0.01 0.01 -0.01 0.00 -0.00 0.00 9 1 0.01 0.08 -0.03 0.00 -0.02 0.02 0.00 0.01 -0.00 10 1 0.02 0.12 0.01 -0.02 -0.05 -0.01 -0.00 0.01 0.00 11 1 -0.09 -0.10 -0.06 0.03 0.04 0.03 -0.01 -0.01 -0.00 12 6 -0.03 0.01 0.01 0.01 0.00 -0.01 0.01 -0.00 0.00 13 1 0.01 0.01 0.12 -0.00 -0.00 -0.03 -0.01 -0.01 -0.05 14 1 0.04 -0.00 -0.07 -0.01 -0.00 -0.00 -0.01 0.00 0.03 15 1 0.04 -0.02 -0.03 -0.01 0.00 0.02 -0.01 0.01 0.00 16 6 0.02 0.02 0.03 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 17 1 -0.01 -0.04 -0.05 0.01 0.03 0.02 0.01 -0.02 0.01 18 1 -0.06 0.11 -0.09 0.01 -0.02 0.02 -0.01 0.00 0.01 19 1 0.02 -0.14 0.03 -0.01 0.05 -0.01 -0.01 0.00 -0.00 20 1 0.41 0.47 0.02 -0.23 -0.16 -0.03 0.04 0.05 0.00 21 1 0.33 0.11 0.09 -0.01 0.09 0.00 -0.01 0.02 0.01 22 1 -0.21 -0.01 -0.16 0.01 -0.10 0.03 -0.01 0.03 -0.03 31 32 33 A A A Frequencies -- 1219.7482 1237.1820 1279.2874 Red. masses -- 2.4129 2.4991 2.4440 Frc consts -- 2.1151 2.2538 2.3566 IR Inten -- 5.0810 7.1522 3.4727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.03 0.06 -0.03 -0.02 0.04 -0.05 0.11 2 5 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 0.02 0.01 3 1 -0.00 -0.05 0.01 -0.07 0.00 0.01 0.01 -0.07 0.03 4 1 -0.08 -0.10 -0.02 0.00 0.04 0.07 0.06 0.07 -0.04 5 1 -0.01 -0.05 -0.01 -0.01 -0.08 -0.03 -0.06 -0.03 -0.07 6 6 -0.01 -0.03 -0.04 -0.05 0.02 0.03 0.00 0.05 -0.16 7 6 0.17 0.23 0.08 -0.18 0.21 -0.12 -0.13 0.00 0.22 8 6 -0.07 -0.05 -0.00 0.07 -0.08 0.05 0.04 -0.00 -0.07 9 1 -0.10 -0.16 -0.07 0.03 0.27 -0.12 0.12 0.11 0.15 10 1 0.03 -0.04 -0.01 -0.08 0.29 0.02 -0.21 -0.14 -0.04 11 1 0.02 -0.04 -0.06 -0.25 -0.27 -0.11 -0.10 0.04 0.17 12 6 -0.06 -0.10 -0.02 0.06 -0.09 0.03 0.05 -0.00 -0.04 13 1 0.05 0.25 0.12 -0.00 0.17 -0.21 -0.04 -0.02 -0.25 14 1 0.19 0.13 0.20 -0.07 0.06 0.40 -0.11 -0.06 -0.03 15 1 0.02 0.02 -0.45 -0.18 0.14 -0.07 -0.09 0.07 -0.00 16 6 -0.07 -0.09 -0.05 0.07 -0.04 0.02 0.06 -0.01 -0.07 17 1 0.02 0.25 0.11 0.08 -0.25 0.09 0.11 -0.12 0.16 18 1 0.22 -0.33 0.19 -0.03 0.00 0.04 -0.15 0.03 0.17 19 1 0.11 0.27 -0.05 -0.03 -0.13 0.03 -0.23 0.18 -0.07 20 1 -0.08 0.21 -0.01 0.08 -0.16 -0.00 -0.25 0.20 -0.16 21 1 0.12 -0.04 0.03 -0.11 -0.04 -0.04 0.42 -0.27 0.08 22 1 -0.02 0.05 -0.03 0.18 -0.11 0.16 -0.10 -0.07 -0.05 34 35 36 A A A Frequencies -- 1309.2830 1399.2633 1405.0755 Red. masses -- 1.6608 1.2028 1.2241 Frc consts -- 1.6774 1.3875 1.4239 IR Inten -- 2.5287 7.6413 9.4872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 -0.09 0.00 -0.00 -0.00 -0.00 -0.00 0.01 2 5 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 1 -0.07 0.07 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 4 1 -0.04 -0.07 0.03 0.00 0.00 -0.00 -0.00 -0.01 -0.00 5 1 -0.02 -0.00 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 0.07 -0.06 0.05 -0.02 0.01 -0.00 0.03 -0.01 -0.01 7 6 -0.05 0.03 0.15 0.00 -0.00 0.01 -0.01 -0.00 0.01 8 6 0.01 -0.00 -0.04 -0.07 -0.09 -0.03 -0.01 -0.01 -0.01 9 1 0.06 0.00 0.10 0.10 0.45 0.21 0.02 0.04 0.06 10 1 -0.11 -0.09 -0.02 0.30 0.39 -0.07 0.04 0.05 -0.01 11 1 -0.08 0.02 0.11 0.39 0.24 0.21 0.03 0.04 0.05 12 6 0.01 -0.01 -0.03 -0.00 -0.00 -0.03 0.00 -0.01 -0.11 13 1 -0.01 -0.00 -0.10 0.05 0.03 0.11 0.18 0.01 0.41 14 1 -0.03 -0.03 -0.03 -0.00 0.05 0.09 -0.09 0.18 0.39 15 1 -0.03 0.03 -0.07 -0.04 -0.03 0.11 -0.13 -0.11 0.42 16 6 0.00 -0.01 -0.04 0.02 -0.05 0.02 -0.03 0.06 -0.03 17 1 0.06 -0.01 0.13 -0.00 0.21 -0.10 0.02 -0.28 0.18 18 1 -0.04 -0.04 0.12 -0.18 0.13 -0.12 0.21 -0.18 0.19 19 1 -0.05 0.09 -0.04 -0.09 0.22 0.00 0.14 -0.30 -0.01 20 1 0.76 -0.27 0.06 0.08 -0.04 -0.01 -0.08 0.05 -0.00 21 1 -0.28 0.22 -0.07 0.01 -0.03 -0.01 -0.03 0.05 0.02 22 1 -0.02 0.10 -0.06 0.02 -0.03 0.04 -0.05 0.06 -0.09 37 38 39 A A A Frequencies -- 1420.6520 1448.1862 1482.1921 Red. masses -- 1.3406 1.3039 1.0493 Frc consts -- 1.5942 1.6111 1.3582 IR Inten -- 3.4791 2.4484 0.2349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.02 -0.00 0.02 -0.01 0.00 -0.00 2 5 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 3 1 -0.01 0.01 -0.00 -0.02 0.01 0.00 0.01 0.00 -0.00 4 1 0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 5 1 -0.03 0.02 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 6 6 0.10 -0.06 0.01 0.11 -0.05 0.01 0.01 -0.00 0.00 7 6 -0.04 0.02 -0.02 -0.03 0.02 -0.02 -0.00 0.00 -0.00 8 6 0.03 0.02 0.01 -0.02 -0.05 -0.01 -0.01 0.02 -0.03 9 1 -0.03 -0.14 -0.11 0.03 0.22 0.04 0.12 -0.18 0.39 10 1 -0.16 -0.09 0.02 0.08 0.19 -0.03 0.32 0.01 -0.03 11 1 -0.15 -0.08 -0.04 0.18 0.10 0.09 -0.26 -0.07 0.06 12 6 0.02 -0.01 -0.05 0.02 0.00 0.07 -0.00 -0.03 0.01 13 1 0.10 0.01 0.20 -0.10 -0.06 -0.22 0.05 0.38 -0.03 14 1 -0.12 0.05 0.20 -0.07 -0.17 -0.21 0.19 -0.03 -0.17 15 1 -0.13 0.01 0.18 0.03 0.14 -0.31 -0.22 0.09 0.12 16 6 0.04 -0.07 0.04 -0.02 0.04 -0.01 0.01 0.02 0.03 17 1 -0.02 0.30 -0.21 -0.01 -0.19 0.07 -0.13 -0.20 -0.34 18 1 -0.24 0.18 -0.18 0.16 -0.12 0.11 0.23 -0.11 -0.03 19 1 -0.19 0.30 0.02 0.05 -0.19 -0.00 -0.30 0.05 0.02 20 1 -0.31 0.13 0.03 -0.35 0.14 0.02 -0.02 0.01 0.00 21 1 -0.18 0.19 0.05 -0.22 0.22 0.07 0.00 -0.00 -0.01 22 1 -0.15 0.22 -0.28 -0.17 0.24 -0.33 -0.00 -0.00 0.01 40 41 42 A A A Frequencies -- 1488.3499 1491.5428 1504.8286 Red. masses -- 1.0451 1.0451 1.0565 Frc consts -- 1.3641 1.3698 1.4096 IR Inten -- 0.5680 0.2966 6.4362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.01 2 5 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 4 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 5 1 0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.01 -0.01 6 6 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 7 6 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.02 -0.03 8 6 0.03 -0.02 -0.03 -0.02 0.02 0.00 -0.01 0.02 -0.03 9 1 -0.02 -0.28 -0.03 0.05 0.07 0.15 0.13 -0.22 0.45 10 1 -0.22 0.39 -0.04 0.22 -0.20 0.02 0.40 0.03 -0.03 11 1 -0.20 0.11 0.47 0.00 -0.09 -0.22 -0.34 -0.10 0.06 12 6 -0.00 0.00 0.00 0.04 -0.01 0.00 -0.00 0.03 0.00 13 1 -0.02 -0.04 -0.02 0.12 0.05 0.24 -0.08 -0.38 -0.03 14 1 0.02 0.02 0.03 -0.35 -0.23 -0.13 -0.13 0.06 0.20 15 1 0.05 -0.04 -0.01 -0.34 0.31 -0.12 0.27 -0.13 -0.14 16 6 -0.03 -0.01 0.02 -0.03 -0.01 0.00 0.01 -0.01 -0.01 17 1 -0.01 -0.23 0.11 0.06 -0.07 0.25 0.06 0.16 0.13 18 1 0.17 0.02 -0.40 0.01 0.08 -0.29 -0.17 0.06 0.10 19 1 0.29 0.30 0.00 0.36 0.19 -0.00 0.07 -0.09 -0.00 20 1 -0.01 0.01 -0.00 0.03 -0.01 -0.01 -0.03 0.00 -0.01 21 1 0.02 -0.01 -0.00 0.01 -0.01 -0.00 -0.03 0.04 0.02 22 1 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.00 0.03 -0.05 43 44 45 A A A Frequencies -- 1508.0197 1523.1912 1557.1768 Red. masses -- 1.0581 1.0665 1.8937 Frc consts -- 1.4177 1.4578 2.7054 IR Inten -- 9.6509 15.8841 15.0677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.15 0.13 -0.07 2 5 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 3 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.05 -0.02 4 1 0.01 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.06 -0.00 5 1 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.01 0.04 0.01 6 6 0.02 -0.01 0.01 0.02 -0.00 -0.01 0.16 -0.08 0.04 7 6 -0.01 -0.02 -0.03 -0.05 0.01 0.02 -0.04 0.02 -0.02 8 6 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.00 0.00 9 1 0.02 -0.10 0.05 0.04 0.20 0.08 0.02 0.06 0.05 10 1 0.01 0.10 -0.01 0.16 -0.27 0.03 0.08 -0.02 -0.00 11 1 -0.09 0.01 0.11 0.10 -0.08 -0.31 0.02 -0.02 -0.06 12 6 -0.01 -0.03 0.01 -0.03 -0.00 -0.01 0.01 0.00 0.00 13 1 0.01 0.43 -0.11 -0.10 0.06 -0.26 -0.03 -0.09 -0.05 14 1 0.33 0.02 -0.20 0.37 0.21 0.09 -0.04 0.02 0.08 15 1 -0.16 0.02 0.20 0.25 -0.27 0.18 0.07 -0.03 -0.02 16 6 -0.01 -0.01 -0.03 -0.02 -0.01 0.01 -0.01 -0.00 0.00 17 1 0.15 0.29 0.38 0.01 -0.19 0.11 0.00 -0.02 0.03 18 1 -0.34 0.13 0.15 0.11 0.03 -0.32 0.01 -0.00 -0.03 19 1 0.30 -0.19 -0.01 0.22 0.25 -0.00 0.05 -0.00 0.00 20 1 -0.08 0.03 0.01 -0.03 0.01 -0.01 -0.28 0.10 0.06 21 1 -0.01 0.01 0.00 -0.07 0.07 0.03 0.49 -0.39 -0.20 22 1 -0.02 0.02 -0.02 -0.03 0.06 -0.10 0.04 -0.30 0.50 46 47 48 A A A Frequencies -- 2416.0234 2530.2083 2619.1340 Red. masses -- 1.0662 1.0488 1.1307 Frc consts -- 3.6670 3.9559 4.5702 IR Inten -- 20.7890 82.6960 118.5741 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 5 -0.05 0.05 -0.02 -0.06 -0.01 -0.02 0.04 -0.01 -0.10 3 1 -0.02 0.01 -0.07 0.07 0.12 0.69 0.09 0.12 0.69 4 1 0.69 -0.64 0.29 0.04 -0.06 0.02 0.00 0.00 -0.02 5 1 -0.06 0.01 0.04 0.53 0.05 -0.47 -0.53 -0.05 0.45 6 6 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 18 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 21 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 22 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 49 50 51 A A A Frequencies -- 3020.8098 3025.1006 3035.2233 Red. masses -- 1.0344 1.0352 1.0363 Frc consts -- 5.5613 5.5815 5.6248 IR Inten -- 20.6083 29.3108 14.6064 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 5 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.02 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 9 1 0.44 -0.06 -0.16 0.28 -0.04 -0.10 0.10 -0.01 -0.04 10 1 0.01 0.04 0.52 0.01 0.02 0.32 0.00 0.01 0.14 11 1 -0.17 0.35 -0.17 -0.11 0.23 -0.11 -0.04 0.09 -0.04 12 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.05 13 1 -0.02 0.00 0.01 -0.19 0.03 0.06 0.57 -0.09 -0.19 14 1 0.01 -0.03 0.01 0.07 -0.16 0.07 -0.21 0.48 -0.23 15 1 0.01 0.01 0.00 0.08 0.11 0.04 -0.25 -0.35 -0.13 16 6 0.01 -0.02 0.02 -0.02 0.03 -0.02 -0.00 0.01 -0.01 17 1 -0.29 0.02 0.10 0.41 -0.03 -0.14 0.11 -0.01 -0.04 18 1 0.14 0.21 0.08 -0.20 -0.31 -0.12 -0.06 -0.09 -0.03 19 1 0.00 -0.02 -0.38 -0.00 0.02 0.53 0.00 0.01 0.18 20 1 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.02 21 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 22 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 3081.1565 3085.7154 3088.8031 Red. masses -- 1.1018 1.1013 1.1012 Frc consts -- 6.1626 6.1782 6.1901 IR Inten -- 0.7554 33.5178 22.7152 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 5 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 -0.03 -0.00 0.05 0.03 -0.00 -0.06 0.01 -0.02 0.03 9 1 0.40 -0.05 -0.14 -0.45 0.05 0.15 -0.01 -0.00 0.01 10 1 -0.02 -0.04 -0.47 0.02 0.04 0.50 -0.00 -0.03 -0.29 11 1 -0.05 0.09 -0.03 0.05 -0.09 0.03 -0.14 0.31 -0.14 12 6 -0.00 0.00 -0.00 -0.03 0.02 -0.00 -0.06 0.04 -0.00 13 1 0.04 -0.01 -0.01 0.27 -0.04 -0.10 0.55 -0.07 -0.20 14 1 0.02 -0.04 0.02 0.10 -0.25 0.13 0.19 -0.48 0.24 15 1 0.00 0.01 0.00 0.03 0.05 0.02 0.01 0.05 0.01 16 6 0.04 -0.01 -0.06 0.03 -0.01 -0.04 -0.01 0.01 0.03 17 1 -0.51 0.04 0.16 -0.37 0.03 0.12 0.16 -0.01 -0.05 18 1 0.08 0.11 0.03 0.06 0.08 0.02 -0.07 -0.11 -0.03 19 1 0.01 0.02 0.52 0.01 0.01 0.39 -0.00 -0.01 -0.22 20 1 -0.00 0.00 -0.00 -0.00 0.01 -0.03 0.00 -0.00 0.02 21 1 0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 0.01 -0.02 22 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3094.8563 3097.6190 3110.6020 Red. masses -- 1.1020 1.1014 1.1013 Frc consts -- 6.2191 6.2266 6.2786 IR Inten -- 27.4363 32.2278 17.1552 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 5 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 4 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 6 0.06 -0.05 0.02 -0.02 0.02 -0.01 -0.00 -0.00 0.00 9 1 -0.43 0.04 0.17 0.19 -0.02 -0.07 0.01 -0.00 -0.00 10 1 0.01 -0.02 -0.15 -0.00 0.01 0.04 -0.00 -0.00 -0.01 11 1 -0.27 0.59 -0.27 0.10 -0.23 0.10 -0.01 0.01 -0.00 12 6 0.03 -0.01 0.00 -0.01 0.02 -0.00 -0.05 -0.08 -0.00 13 1 -0.21 0.03 0.08 0.11 -0.01 -0.04 0.26 -0.06 -0.09 14 1 -0.06 0.16 -0.08 0.07 -0.16 0.08 -0.15 0.31 -0.16 15 1 -0.04 -0.06 -0.02 -0.05 -0.06 -0.02 0.49 0.67 0.27 16 6 -0.02 -0.02 -0.02 -0.07 -0.05 -0.02 -0.01 -0.01 -0.00 17 1 0.10 -0.01 -0.04 0.43 -0.05 -0.15 0.06 -0.01 -0.02 18 1 0.18 0.30 0.10 0.38 0.62 0.22 0.05 0.09 0.03 19 1 -0.01 0.00 0.15 -0.01 -0.00 0.17 -0.00 -0.00 0.01 20 1 -0.00 -0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.00 21 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.02 22 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 58 59 60 A A A Frequencies -- 3142.4543 3158.5998 3241.2119 Red. masses -- 1.0879 1.0563 1.1173 Frc consts -- 6.3296 6.2090 6.9159 IR Inten -- 5.2074 2.5097 2.4978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 -0.04 0.05 -0.02 0.04 -0.01 -0.09 2 5 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 4 1 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 6 6 0.00 0.01 -0.08 0.00 -0.00 0.01 -0.00 0.00 -0.01 7 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 0.00 0.00 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 -0.00 0.00 -0.00 0.01 -0.03 0.01 0.01 -0.02 0.01 15 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.00 -0.00 0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 20 1 -0.03 -0.12 0.98 0.00 0.01 -0.07 -0.00 -0.01 0.09 21 1 0.00 0.00 -0.00 -0.07 -0.24 0.68 -0.06 -0.24 0.64 22 1 0.07 -0.05 -0.07 0.45 -0.31 -0.41 -0.47 0.33 0.42 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 5 and mass 11.00931 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 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 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 98.12668 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 510.149007 942.995468 1011.672122 X 0.999997 -0.000876 0.002213 Y 0.000939 0.999589 -0.028656 Z -0.002187 0.028658 0.999587 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16978 0.09185 0.08561 Rotational constants (GHZ): 3.53767 1.91384 1.78392 1 imaginary frequencies ignored. Zero-point vibrational energy 512732.4 (Joules/Mol) 122.54598 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.89 281.28 310.58 362.25 381.60 (Kelvin) 396.66 435.26 482.64 516.63 557.46 646.87 733.58 878.07 1003.84 1021.43 1145.37 1234.64 1296.34 1341.21 1353.29 1393.59 1453.41 1461.90 1496.57 1526.94 1569.44 1615.38 1643.22 1694.53 1754.95 1780.03 1840.61 1883.77 2013.23 2021.59 2044.00 2083.62 2132.54 2141.40 2146.00 2165.11 2169.70 2191.53 2240.43 3476.12 3640.41 3768.35 4346.27 4352.45 4367.01 4433.10 4439.66 4444.10 4452.81 4456.78 4475.46 4521.29 4544.52 4663.38 Zero-point correction= 0.195289 (Hartree/Particle) Thermal correction to Energy= 0.204397 Thermal correction to Enthalpy= 0.205341 Thermal correction to Gibbs Free Energy= 0.162909 Sum of electronic and zero-point Energies= -262.363610 Sum of electronic and thermal Energies= -262.354503 Sum of electronic and thermal Enthalpies= -262.353559 Sum of electronic and thermal Free Energies= -262.395990 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.261 35.392 89.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.662 Rotational 0.889 2.981 27.678 Vibrational 126.484 29.430 21.966 Vibration 1 0.599 1.964 3.964 Vibration 2 0.636 1.846 2.175 Vibration 3 0.645 1.817 1.994 Vibration 4 0.664 1.760 1.718 Vibration 5 0.671 1.737 1.627 Vibration 6 0.677 1.718 1.560 Vibration 7 0.694 1.669 1.403 Vibration 8 0.717 1.605 1.234 Vibration 9 0.734 1.557 1.126 Vibration 10 0.756 1.497 1.010 Vibration 11 0.808 1.362 0.797 Vibration 12 0.865 1.228 0.634 Vibration 13 0.969 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.116669D-74 -74.933046 -172.539714 Total V=0 0.783038D+15 14.893783 34.294202 Vib (Bot) 0.122279D-87 -87.912649 -202.426355 Vib (Bot) 1 0.267315D+01 0.427024 0.983259 Vib (Bot) 2 0.102167D+01 0.009311 0.021440 Vib (Bot) 3 0.917919D+00 -0.037196 -0.085646 Vib (Bot) 4 0.774531D+00 -0.110961 -0.255498 Vib (Bot) 5 0.730424D+00 -0.136425 -0.314130 Vib (Bot) 6 0.698956D+00 -0.155550 -0.358168 Vib (Bot) 7 0.627744D+00 -0.202218 -0.465623 Vib (Bot) 8 0.555121D+00 -0.255612 -0.588569 Vib (Bot) 9 0.510770D+00 -0.291775 -0.671836 Vib (Bot) 10 0.464201D+00 -0.333294 -0.767437 Vib (Bot) 11 0.381546D+00 -0.418453 -0.963524 Vib (Bot) 12 0.319515D+00 -0.495509 -1.140951 Vib (Bot) 13 0.242077D+00 -0.616047 -1.418501 Vib (V=0) 0.820691D+02 1.914179 4.407561 Vib (V=0) 1 0.321951D+01 0.507790 1.169230 Vib (V=0) 2 0.163746D+01 0.214170 0.493145 Vib (V=0) 3 0.154526D+01 0.189002 0.435194 Vib (V=0) 4 0.142190D+01 0.152869 0.351993 Vib (V=0) 5 0.138517D+01 0.141502 0.325820 Vib (V=0) 6 0.135938D+01 0.133342 0.307031 Vib (V=0) 7 0.130253D+01 0.114789 0.264312 Vib (V=0) 8 0.124710D+01 0.095902 0.220821 Vib (V=0) 9 0.121476D+01 0.084492 0.194549 Vib (V=0) 10 0.118226D+01 0.072714 0.167430 Vib (V=0) 11 0.112895D+01 0.052675 0.121288 Vib (V=0) 12 0.109337D+01 0.038768 0.089266 Vib (V=0) 13 0.105552D+01 0.023466 0.054032 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.382063D+08 7.582135 17.458510 Rotational 0.249729D+06 5.397469 12.428131 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005657 0.000001676 -0.000002058 2 5 0.000004997 0.000012277 0.000001802 3 1 0.000000277 -0.000001106 -0.000000252 4 1 -0.000000479 -0.000004247 -0.000004256 5 1 -0.000003126 -0.000002857 0.000002665 6 6 -0.000004866 -0.000002230 0.000012913 7 6 -0.000000763 0.000000076 -0.000001493 8 6 -0.000000134 -0.000000397 0.000000558 9 1 0.000000537 -0.000000315 0.000000336 10 1 -0.000000054 -0.000001019 0.000000776 11 1 -0.000000665 -0.000000270 0.000000092 12 6 0.000000515 0.000000007 -0.000000139 13 1 0.000000809 0.000000822 -0.000000897 14 1 -0.000000265 0.000001179 -0.000000314 15 1 0.000000571 0.000000273 -0.000000446 16 6 0.000000743 0.000000604 0.000000946 17 1 0.000001822 -0.000000032 0.000000987 18 1 0.000000859 0.000000467 0.000000361 19 1 0.000000916 -0.000001148 0.000000401 20 1 -0.000001560 -0.000001940 -0.000007013 21 1 -0.000001664 0.000000187 -0.000003875 22 1 -0.000004127 -0.000002004 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012913 RMS 0.000002994 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012165 RMS 0.000001934 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00570 0.00163 0.00295 0.00331 0.00354 Eigenvalues --- 0.00630 0.01858 0.02628 0.02865 0.03477 Eigenvalues --- 0.04482 0.04506 0.04521 0.04605 0.04640 Eigenvalues --- 0.04666 0.04693 0.04886 0.05200 0.05611 Eigenvalues --- 0.06001 0.06645 0.09435 0.09943 0.11771 Eigenvalues --- 0.11847 0.11926 0.12152 0.12552 0.12646 Eigenvalues --- 0.12890 0.14069 0.14434 0.14455 0.14605 Eigenvalues --- 0.15291 0.17646 0.18000 0.19440 0.21000 Eigenvalues --- 0.23145 0.23596 0.26095 0.26834 0.26986 Eigenvalues --- 0.31376 0.32955 0.33081 0.33163 0.33261 Eigenvalues --- 0.33414 0.33561 0.34100 0.34205 0.34444 Eigenvalues --- 0.34626 0.35172 0.36036 0.36624 0.57274 Eigenvectors required to have negative eigenvalues: R1 A8 D7 D14 A7 1 0.45233 0.29938 0.29897 0.28373 -0.27049 D13 D1 A9 D6 A3 1 -0.22513 0.22279 -0.21839 -0.17839 -0.17571 Angle between quadratic step and forces= 107.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027763 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38131 0.00000 0.00000 0.00087 0.00087 3.38219 R2 2.62037 0.00001 0.00000 -0.00019 -0.00019 2.62018 R3 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R4 2.04096 0.00000 0.00000 -0.00000 -0.00000 2.04096 R5 2.25660 0.00000 0.00000 0.00002 0.00002 2.25662 R6 2.30883 0.00000 0.00000 -0.00017 -0.00017 2.30866 R7 2.25646 0.00000 0.00000 0.00000 0.00000 2.25646 R8 2.88063 -0.00000 0.00000 -0.00003 -0.00003 2.88061 R9 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 R10 2.92504 -0.00000 0.00000 0.00001 0.00001 2.92505 R11 2.90057 0.00000 0.00000 0.00000 0.00000 2.90057 R12 2.90560 0.00000 0.00000 0.00000 0.00000 2.90560 R13 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R14 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R15 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R16 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R17 2.06333 -0.00000 0.00000 0.00000 0.00000 2.06333 R18 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R19 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R20 2.06237 0.00000 0.00000 -0.00001 -0.00001 2.06237 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 A1 1.26640 -0.00000 0.00000 0.00003 0.00003 1.26643 A2 1.91959 0.00000 0.00000 -0.00010 -0.00010 1.91950 A3 1.87075 0.00000 0.00000 -0.00038 -0.00038 1.87037 A4 2.09794 0.00000 0.00000 0.00010 0.00010 2.09805 A5 2.09061 -0.00000 0.00000 0.00005 0.00005 2.09066 A6 2.02363 -0.00000 0.00000 0.00005 0.00005 2.02368 A7 1.80011 0.00000 0.00000 -0.00059 -0.00059 1.79952 A8 1.98106 -0.00001 0.00000 0.00043 0.00043 1.98149 A9 1.83720 0.00001 0.00000 -0.00027 -0.00027 1.83693 A10 1.85368 0.00000 0.00000 0.00019 0.00019 1.85386 A11 2.12926 0.00000 0.00000 -0.00009 -0.00009 2.12917 A12 1.86699 0.00000 0.00000 0.00035 0.00035 1.86735 A13 2.20505 0.00000 0.00000 0.00003 0.00003 2.20508 A14 2.03703 -0.00000 0.00000 0.00003 0.00003 2.03705 A15 1.98298 -0.00000 0.00000 0.00005 0.00005 1.98303 A16 1.83426 -0.00000 0.00000 -0.00000 -0.00000 1.83426 A17 1.97517 0.00000 0.00000 0.00000 0.00000 1.97517 A18 1.92742 -0.00000 0.00000 0.00001 0.00001 1.92743 A19 1.91029 -0.00000 0.00000 0.00000 0.00000 1.91029 A20 1.89882 0.00000 0.00000 -0.00002 -0.00002 1.89880 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.91711 -0.00000 0.00000 -0.00000 -0.00000 1.91711 A23 1.94621 -0.00000 0.00000 -0.00000 -0.00000 1.94621 A24 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A25 1.88125 0.00000 0.00000 0.00000 0.00000 1.88125 A26 1.88921 0.00000 0.00000 0.00000 0.00000 1.88922 A27 1.88684 0.00000 0.00000 -0.00000 -0.00000 1.88684 A28 1.91155 -0.00000 0.00000 0.00000 0.00000 1.91156 A29 1.95565 -0.00000 0.00000 0.00001 0.00001 1.95566 A30 1.94355 0.00000 0.00000 -0.00001 -0.00001 1.94354 A31 1.87365 -0.00000 0.00000 -0.00001 -0.00001 1.87365 A32 1.88782 -0.00000 0.00000 0.00000 0.00000 1.88782 A33 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A34 1.92486 0.00000 0.00000 -0.00001 -0.00001 1.92485 A35 1.94266 -0.00000 0.00000 0.00001 0.00001 1.94267 A36 1.94233 -0.00000 0.00000 -0.00000 -0.00000 1.94233 A37 1.88522 -0.00000 0.00000 0.00001 0.00001 1.88523 A38 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A39 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 D1 2.09241 0.00000 0.00000 0.00064 0.00064 2.09305 D2 0.09467 0.00000 0.00000 0.00057 0.00057 0.09524 D3 -1.94136 0.00000 0.00000 0.00008 0.00008 -1.94127 D4 0.05837 -0.00000 0.00000 0.00051 0.00051 0.05888 D5 -1.93936 0.00000 0.00000 0.00043 0.00043 -1.93893 D6 2.30779 0.00000 0.00000 -0.00005 -0.00005 2.30774 D7 -2.15565 -0.00000 0.00000 0.00077 0.00077 -2.15488 D8 2.12979 -0.00000 0.00000 0.00070 0.00070 2.13049 D9 0.09377 0.00000 0.00000 0.00021 0.00021 0.09398 D10 -1.91688 0.00000 0.00000 0.00008 0.00008 -1.91680 D11 1.60925 0.00000 0.00000 -0.00024 -0.00024 1.60901 D12 -0.11232 0.00000 0.00000 -0.00004 -0.00004 -0.11236 D13 -2.86937 0.00000 0.00000 -0.00036 -0.00036 -2.86974 D14 2.61751 -0.00000 0.00000 0.00053 0.00053 2.61804 D15 -0.13954 0.00000 0.00000 0.00020 0.00020 -0.13934 D16 -1.50864 0.00000 0.00000 -0.00002 -0.00002 -1.50866 D17 0.57494 0.00000 0.00000 -0.00002 -0.00002 0.57492 D18 2.72961 0.00000 0.00000 -0.00000 -0.00000 2.72961 D19 1.25854 -0.00000 0.00000 0.00030 0.00030 1.25884 D20 -2.94106 -0.00000 0.00000 0.00030 0.00030 -2.94077 D21 -0.78639 -0.00000 0.00000 0.00031 0.00031 -0.78608 D22 -3.10309 0.00000 0.00000 0.00007 0.00007 -3.10303 D23 -1.01872 0.00000 0.00000 0.00006 0.00006 -1.01865 D24 1.08894 0.00000 0.00000 0.00006 0.00006 1.08900 D25 1.05372 -0.00000 0.00000 0.00006 0.00006 1.05378 D26 3.13810 -0.00000 0.00000 0.00006 0.00006 3.13816 D27 -1.03743 -0.00000 0.00000 0.00006 0.00006 -1.03737 D28 -1.03876 -0.00000 0.00000 0.00007 0.00007 -1.03869 D29 1.04562 -0.00000 0.00000 0.00007 0.00007 1.04568 D30 -3.12991 -0.00000 0.00000 0.00007 0.00007 -3.12985 D31 -3.12580 0.00000 0.00000 0.00016 0.00016 -3.12564 D32 -1.04858 0.00000 0.00000 0.00016 0.00016 -1.04843 D33 1.07013 0.00000 0.00000 0.00015 0.00015 1.07029 D34 -1.08649 0.00000 0.00000 0.00016 0.00016 -1.08633 D35 0.99072 0.00000 0.00000 0.00015 0.00015 0.99088 D36 3.10944 0.00000 0.00000 0.00015 0.00015 3.10960 D37 0.99596 0.00000 0.00000 0.00014 0.00014 0.99610 D38 3.07318 0.00000 0.00000 0.00014 0.00014 3.07331 D39 -1.09129 0.00000 0.00000 0.00014 0.00014 -1.09115 D40 3.01565 0.00000 0.00000 0.00012 0.00012 3.01577 D41 -1.17536 0.00000 0.00000 0.00013 0.00013 -1.17523 D42 0.92911 0.00000 0.00000 0.00013 0.00013 0.92924 D43 1.01103 0.00000 0.00000 0.00012 0.00012 1.01116 D44 3.10321 0.00000 0.00000 0.00013 0.00013 3.10334 D45 -1.07551 0.00000 0.00000 0.00013 0.00013 -1.07537 D46 -1.07845 0.00000 0.00000 0.00013 0.00013 -1.07832 D47 1.01372 0.00000 0.00000 0.00014 0.00014 1.01386 D48 3.11820 0.00000 0.00000 0.00014 0.00014 3.11834 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001517 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy= 6.986348D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7893 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0804 -DE/DX = 0.0 ! ! R4 R(1,22) 1.08 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1941 -DE/DX = 0.0 ! ! R6 R(2,4) 1.2218 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1941 -DE/DX = 0.0 ! ! R8 R(6,7) 1.5244 -DE/DX = 0.0 ! ! R9 R(6,20) 1.0857 -DE/DX = 0.0 ! ! R10 R(7,8) 1.5479 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5349 -DE/DX = 0.0 ! ! R12 R(7,16) 1.5376 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0926 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0932 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0918 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0924 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0904 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0924 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0914 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,6) 72.5595 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.9846 -DE/DX = 0.0 ! ! A3 A(2,1,22) 107.1863 -DE/DX = 0.0 ! ! A4 A(6,1,21) 120.2033 -DE/DX = 0.0 ! ! A5 A(6,1,22) 119.783 -DE/DX = 0.0 ! ! A6 A(21,1,22) 115.9453 -DE/DX = 0.0 ! ! A7 A(1,2,3) 103.1387 -DE/DX = 0.0 ! ! A8 A(1,2,4) 113.5061 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.2638 -DE/DX = 0.0 ! ! A10 A(3,2,4) 106.2079 -DE/DX = 0.0 ! ! A11 A(3,2,5) 121.9977 -DE/DX = 0.0 ! ! A12 A(4,2,5) 106.9709 -DE/DX = 0.0 ! ! A13 A(1,6,7) 126.3401 -DE/DX = 0.0 ! ! A14 A(1,6,20) 116.7132 -DE/DX = 0.0 ! ! A15 A(7,6,20) 113.6166 -DE/DX = 0.0 ! ! A16 A(6,7,8) 105.0952 -DE/DX = 0.0 ! ! A17 A(6,7,12) 113.1689 -DE/DX = 0.0 ! ! A18 A(6,7,16) 110.4329 -DE/DX = 0.0 ! ! A19 A(8,7,12) 109.4516 -DE/DX = 0.0 ! ! A20 A(8,7,16) 108.7941 -DE/DX = 0.0 ! ! A21 A(12,7,16) 109.7281 -DE/DX = 0.0 ! ! A22 A(7,8,9) 109.8423 -DE/DX = 0.0 ! ! A23 A(7,8,10) 111.5095 -DE/DX = 0.0 ! ! A24 A(7,8,11) 111.225 -DE/DX = 0.0 ! ! A25 A(9,8,10) 107.7877 -DE/DX = 0.0 ! ! A26 A(9,8,11) 108.2438 -DE/DX = 0.0 ! ! A27 A(10,8,11) 108.1078 -DE/DX = 0.0 ! ! A28 A(7,12,13) 109.524 -DE/DX = 0.0 ! ! A29 A(7,12,14) 112.0507 -DE/DX = 0.0 ! ! A30 A(7,12,15) 111.3572 -DE/DX = 0.0 ! ! A31 A(13,12,14) 107.3525 -DE/DX = 0.0 ! ! A32 A(13,12,15) 108.164 -DE/DX = 0.0 ! ! A33 A(14,12,15) 108.236 -DE/DX = 0.0 ! ! A34 A(7,16,17) 110.2865 -DE/DX = 0.0 ! ! A35 A(7,16,18) 111.3063 -DE/DX = 0.0 ! ! A36 A(7,16,19) 111.2875 -DE/DX = 0.0 ! ! A37 A(17,16,18) 108.0152 -DE/DX = 0.0 ! ! A38 A(17,16,19) 107.7674 -DE/DX = 0.0 ! ! A39 A(18,16,19) 108.04 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 119.8861 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 5.4243 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -111.2315 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 3.3445 -DE/DX = 0.0 ! ! D5 D(21,1,2,4) -111.1174 -DE/DX = 0.0 ! ! D6 D(21,1,2,5) 132.2268 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -123.5099 -DE/DX = 0.0 ! ! D8 D(22,1,2,4) 122.0282 -DE/DX = 0.0 ! ! D9 D(22,1,2,5) 5.3724 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -109.8292 -DE/DX = 0.0 ! ! D11 D(2,1,6,20) 92.2034 -DE/DX = 0.0 ! ! D12 D(21,1,6,7) -6.4356 -DE/DX = 0.0 ! ! D13 D(21,1,6,20) -164.403 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 149.9724 -DE/DX = 0.0 ! ! D15 D(22,1,6,20) -7.995 -DE/DX = 0.0 ! ! D16 D(1,6,7,8) -86.4385 -DE/DX = 0.0 ! ! D17 D(1,6,7,12) 32.9418 -DE/DX = 0.0 ! ! D18 D(1,6,7,16) 156.3952 -DE/DX = 0.0 ! ! D19 D(20,6,7,8) 72.1092 -DE/DX = 0.0 ! ! D20 D(20,6,7,12) -168.5105 -DE/DX = 0.0 ! ! D21 D(20,6,7,16) -45.0571 -DE/DX = 0.0 ! ! D22 D(6,7,8,9) -177.7941 -DE/DX = 0.0 ! ! D23 D(6,7,8,10) -58.3682 -DE/DX = 0.0 ! ! D24 D(6,7,8,11) 62.3917 -DE/DX = 0.0 ! ! D25 D(12,7,8,9) 60.3738 -DE/DX = 0.0 ! ! D26 D(12,7,8,10) 179.7997 -DE/DX = 0.0 ! ! D27 D(12,7,8,11) -59.4404 -DE/DX = 0.0 ! ! D28 D(16,7,8,9) -59.5165 -DE/DX = 0.0 ! ! D29 D(16,7,8,10) 59.9094 -DE/DX = 0.0 ! ! D30 D(16,7,8,11) -179.3307 -DE/DX = 0.0 ! ! D31 D(6,7,12,13) -179.0951 -DE/DX = 0.0 ! ! D32 D(6,7,12,14) -60.0795 -DE/DX = 0.0 ! ! D33 D(6,7,12,15) 61.3142 -DE/DX = 0.0 ! ! D34 D(8,7,12,13) -62.2513 -DE/DX = 0.0 ! ! D35 D(8,7,12,14) 56.7642 -DE/DX = 0.0 ! ! D36 D(8,7,12,15) 178.1579 -DE/DX = 0.0 ! ! D37 D(16,7,12,13) 57.0644 -DE/DX = 0.0 ! ! D38 D(16,7,12,14) 176.08 -DE/DX = 0.0 ! ! D39 D(16,7,12,15) -62.5263 -DE/DX = 0.0 ! ! D40 D(6,7,16,17) 172.7842 -DE/DX = 0.0 ! ! D41 D(6,7,16,18) -67.3431 -DE/DX = 0.0 ! ! D42 D(6,7,16,19) 53.2343 -DE/DX = 0.0 ! ! D43 D(8,7,16,17) 57.9278 -DE/DX = 0.0 ! ! D44 D(8,7,16,18) 177.8006 -DE/DX = 0.0 ! ! D45 D(8,7,16,19) -61.6221 -DE/DX = 0.0 ! ! D46 D(12,7,16,17) -61.7907 -DE/DX = 0.0 ! ! D47 D(12,7,16,18) 58.0821 -DE/DX = 0.0 ! ! D48 D(12,7,16,19) 178.6594 -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 0.121600D+01 0.309077D+01 0.103097D+02 x -0.198672D+00 -0.504973D+00 -0.168441D+01 y -0.778528D+00 -0.197882D+01 -0.660063D+01 z -0.912734D+00 -0.231994D+01 -0.773848D+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 0.911530D+02 0.135075D+02 0.150291D+02 aniso 0.184432D+02 0.273300D+01 0.304088D+01 xx 0.827364D+02 0.122603D+02 0.136414D+02 yx 0.219666D+01 0.325511D+00 0.362180D+00 yy 0.992319D+02 0.147047D+02 0.163611D+02 zx 0.348676D+00 0.516684D-01 0.574889D-01 zy 0.635026D+01 0.941012D+00 0.104702D+01 zz 0.914908D+02 0.135575D+02 0.150848D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00581616 0.01208807 0.00154625 5 -0.57410553 2.18140408 -2.52650581 1 1.49310337 2.59645204 -3.33063363 1 -1.41157619 4.21427050 -1.82167630 1 -2.17464978 1.21091631 -3.78666574 6 -1.14775682 2.12766200 1.03109808 6 0.09122808 4.08339210 2.74518481 6 -0.17737726 3.00438278 5.45063194 1 0.60523370 4.33861047 6.81815038 1 -2.15733625 2.68274541 5.94471984 1 0.83083607 1.21470921 5.64454940 6 2.89785529 4.50867226 2.14912688 1 3.67754185 5.90219755 3.45742248 1 4.00496261 2.78024937 2.35935500 1 3.15922754 5.21246953 0.23011332 6 -1.33628301 6.60992299 2.59903894 1 -0.59778307 7.93148282 4.00246095 1 -1.13598931 7.47728102 0.73867396 1 -3.35255131 6.35505379 2.97252703 1 -3.19344680 2.08158847 1.18102246 1 2.01456116 -0.27490398 0.22779547 1 -1.09857105 -1.66236976 -0.37535584 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.121600D+01 0.309077D+01 0.103097D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.121600D+01 0.309077D+01 0.103097D+02 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 0.911530D+02 0.135075D+02 0.150291D+02 aniso 0.184432D+02 0.273300D+01 0.304088D+01 xx 0.827822D+02 0.122671D+02 0.136489D+02 yx -0.105730D+01 -0.156676D+00 -0.174326D+00 yy 0.895982D+02 0.132771D+02 0.147727D+02 zx 0.104179D+01 0.154378D+00 0.171769D+00 zy 0.506731D+01 0.750898D+00 0.835487D+00 zz 0.101079D+03 0.149783D+02 0.166656D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H15B1\ESSELMAN\23-May -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C6H15B Markovnikov TS\\0,1\C,0.0032793809,-0.0056067122, 0.0029783915\B,-0.0117609043,-0.0099309909,1.7922245781\H,1.1481252282 ,0.0289351185,2.0735175407\H,-0.4448333694,-1.0461071638,2.27340204\H, -0.7675538245,0.8609277916,2.1023420724\C,-0.6199761203,-1.1753221779, 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WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 48 minutes 36.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 3.6 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 10:49:12 2025.