Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509386/Gau-15309.inp" -scrdir="/scratch/webmo-13362/509386/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15310. 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 24-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- C7H13Cl S,S-1-chloro-2-methylcyclohexane ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 Cl 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 C 5 B9 6 A8 1 D7 0 H 10 B10 5 A9 6 D8 0 H 10 B11 5 A10 6 D9 0 H 10 B12 5 A11 6 D10 0 H 4 B13 3 A12 2 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 2 A14 1 D13 0 H 3 B16 2 A15 1 D14 0 H 2 B17 1 A16 6 D15 0 H 2 B18 1 A17 6 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.53455 B2 1.53385 B3 1.53459 B4 1.54147 B5 1.53762 B6 1.80678 B7 1.11549 B8 1.11777 B9 1.5399 B10 1.11429 B11 1.11346 B12 1.11403 B13 1.11572 B14 1.11639 B15 1.11609 B16 1.11675 B17 1.11611 B18 1.11673 B19 1.11617 B20 1.11685 A1 110.37411 A2 110.574 A3 111.90385 A4 111.11023 A5 108.85904 A6 109.36131 A7 108.60433 A8 112.67873 A9 111.1081 A10 112.18214 A11 111.20471 A12 109.13701 A13 109.22626 A14 109.66032 A15 109.87061 A16 109.61176 A17 110.04395 A18 108.91839 A19 109.20545 D1 57.16267 D2 -57.15745 D3 -56.88382 D4 179.83791 D5 -65.17286 D6 63.18596 D7 -176.74081 D8 177.71816 D9 -63.06547 D10 57.76536 D11 64.09509 D12 -179.19885 D13 -63.80915 D14 178.72559 D15 64.00568 D16 -178.40861 D17 64.24883 D18 -178.88473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5346 estimate D2E/DX2 ! ! R2 R(1,6) 1.5376 estimate D2E/DX2 ! ! R3 R(1,20) 1.1162 estimate D2E/DX2 ! ! R4 R(1,21) 1.1168 estimate D2E/DX2 ! ! R5 R(2,3) 1.5338 estimate D2E/DX2 ! ! R6 R(2,18) 1.1161 estimate D2E/DX2 ! ! R7 R(2,19) 1.1167 estimate D2E/DX2 ! ! R8 R(3,4) 1.5346 estimate D2E/DX2 ! ! R9 R(3,16) 1.1161 estimate D2E/DX2 ! ! R10 R(3,17) 1.1168 estimate D2E/DX2 ! ! R11 R(4,5) 1.5415 estimate D2E/DX2 ! ! R12 R(4,14) 1.1157 estimate D2E/DX2 ! ! R13 R(4,15) 1.1164 estimate D2E/DX2 ! ! R14 R(5,6) 1.5418 estimate D2E/DX2 ! ! R15 R(5,9) 1.1178 estimate D2E/DX2 ! ! R16 R(5,10) 1.5399 estimate D2E/DX2 ! ! R17 R(6,7) 1.8068 estimate D2E/DX2 ! ! R18 R(6,8) 1.1155 estimate D2E/DX2 ! ! R19 R(10,11) 1.1143 estimate D2E/DX2 ! ! R20 R(10,12) 1.1135 estimate D2E/DX2 ! ! R21 R(10,13) 1.114 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.1102 estimate D2E/DX2 ! ! A2 A(2,1,20) 108.9184 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.2054 estimate D2E/DX2 ! ! A4 A(6,1,20) 109.8462 estimate D2E/DX2 ! ! A5 A(6,1,21) 110.388 estimate D2E/DX2 ! ! A6 A(20,1,21) 107.2807 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.3741 estimate D2E/DX2 ! ! A8 A(1,2,18) 109.6118 estimate D2E/DX2 ! ! A9 A(1,2,19) 110.0439 estimate D2E/DX2 ! ! A10 A(3,2,18) 109.6634 estimate D2E/DX2 ! ! A11 A(3,2,19) 109.9465 estimate D2E/DX2 ! ! A12 A(18,2,19) 107.1426 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.574 estimate D2E/DX2 ! ! A14 A(2,3,16) 109.6603 estimate D2E/DX2 ! ! A15 A(2,3,17) 109.8706 estimate D2E/DX2 ! ! A16 A(4,3,16) 109.6014 estimate D2E/DX2 ! ! A17 A(4,3,17) 109.9639 estimate D2E/DX2 ! ! A18 A(16,3,17) 107.1041 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.9039 estimate D2E/DX2 ! ! A20 A(3,4,14) 109.137 estimate D2E/DX2 ! ! A21 A(3,4,15) 109.2263 estimate D2E/DX2 ! ! A22 A(5,4,14) 109.4182 estimate D2E/DX2 ! ! A23 A(5,4,15) 109.9948 estimate D2E/DX2 ! ! A24 A(14,4,15) 107.0343 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.9233 estimate D2E/DX2 ! ! A26 A(4,5,9) 107.8934 estimate D2E/DX2 ! ! A27 A(4,5,10) 109.2415 estimate D2E/DX2 ! ! A28 A(6,5,9) 108.6043 estimate D2E/DX2 ! ! A29 A(6,5,10) 112.6787 estimate D2E/DX2 ! ! A30 A(9,5,10) 108.3725 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.6898 estimate D2E/DX2 ! ! A32 A(1,6,7) 108.859 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.3613 estimate D2E/DX2 ! ! A34 A(5,6,7) 111.5849 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.4877 estimate D2E/DX2 ! ! A36 A(7,6,8) 105.6642 estimate D2E/DX2 ! ! A37 A(5,10,11) 111.1081 estimate D2E/DX2 ! ! A38 A(5,10,12) 112.1821 estimate D2E/DX2 ! ! A39 A(5,10,13) 111.2047 estimate D2E/DX2 ! ! A40 A(11,10,12) 106.6 estimate D2E/DX2 ! ! A41 A(11,10,13) 107.6974 estimate D2E/DX2 ! ! A42 A(12,10,13) 107.8112 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -56.8838 estimate D2E/DX2 ! ! D2 D(6,1,2,18) 64.0057 estimate D2E/DX2 ! ! D3 D(6,1,2,19) -178.4086 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 64.2488 estimate D2E/DX2 ! ! D5 D(20,1,2,18) -174.8617 estimate D2E/DX2 ! ! D6 D(20,1,2,19) -57.276 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -178.8847 estimate D2E/DX2 ! ! D8 D(21,1,2,18) -57.9952 estimate D2E/DX2 ! ! D9 D(21,1,2,19) 59.5905 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 56.1802 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 179.8379 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -65.1729 estimate D2E/DX2 ! ! D13 D(20,1,6,5) -64.4061 estimate D2E/DX2 ! ! D14 D(20,1,6,7) 59.2515 estimate D2E/DX2 ! ! D15 D(20,1,6,8) 174.2408 estimate D2E/DX2 ! ! D16 D(21,1,6,5) 177.4907 estimate D2E/DX2 ! ! D17 D(21,1,6,7) -58.8516 estimate D2E/DX2 ! ! D18 D(21,1,6,8) 56.1376 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 57.1627 estimate D2E/DX2 ! ! D20 D(1,2,3,16) -63.8092 estimate D2E/DX2 ! ! D21 D(1,2,3,17) 178.7256 estimate D2E/DX2 ! ! D22 D(18,2,3,4) -63.696 estimate D2E/DX2 ! ! D23 D(18,2,3,16) 175.3321 estimate D2E/DX2 ! ! D24 D(18,2,3,17) 57.8669 estimate D2E/DX2 ! ! D25 D(19,2,3,4) 178.7452 estimate D2E/DX2 ! ! D26 D(19,2,3,16) 57.7734 estimate D2E/DX2 ! ! D27 D(19,2,3,17) -59.6919 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -57.1575 estimate D2E/DX2 ! ! D29 D(2,3,4,14) 64.0951 estimate D2E/DX2 ! ! D30 D(2,3,4,15) -179.1988 estimate D2E/DX2 ! ! D31 D(16,3,4,5) 63.8493 estimate D2E/DX2 ! ! D32 D(16,3,4,14) -174.8981 estimate D2E/DX2 ! ! D33 D(16,3,4,15) -58.1921 estimate D2E/DX2 ! ! D34 D(17,3,4,5) -178.6653 estimate D2E/DX2 ! ! D35 D(17,3,4,14) -57.4128 estimate D2E/DX2 ! ! D36 D(17,3,4,15) 59.2933 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 55.3573 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -62.9118 estimate D2E/DX2 ! ! D39 D(3,4,5,10) 179.4746 estimate D2E/DX2 ! ! D40 D(14,4,5,6) -65.7326 estimate D2E/DX2 ! ! D41 D(14,4,5,9) 175.9983 estimate D2E/DX2 ! ! D42 D(14,4,5,10) 58.3846 estimate D2E/DX2 ! ! D43 D(15,4,5,6) 176.9574 estimate D2E/DX2 ! ! D44 D(15,4,5,9) 58.6884 estimate D2E/DX2 ! ! D45 D(15,4,5,10) -58.9253 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -54.6431 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -176.7474 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 66.6367 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 63.186 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -58.9183 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -175.5342 estimate D2E/DX2 ! ! D52 D(10,5,6,1) -176.7408 estimate D2E/DX2 ! ! D53 D(10,5,6,7) 61.1549 estimate D2E/DX2 ! ! D54 D(10,5,6,8) -55.461 estimate D2E/DX2 ! ! D55 D(4,5,10,11) 55.2367 estimate D2E/DX2 ! ! D56 D(4,5,10,12) 174.453 estimate D2E/DX2 ! ! D57 D(4,5,10,13) -64.7162 estimate D2E/DX2 ! ! D58 D(6,5,10,11) 177.7182 estimate D2E/DX2 ! ! D59 D(6,5,10,12) -63.0655 estimate D2E/DX2 ! ! D60 D(6,5,10,13) 57.7654 estimate D2E/DX2 ! ! D61 D(9,5,10,11) -62.0751 estimate D2E/DX2 ! ! D62 D(9,5,10,12) 57.1413 estimate D2E/DX2 ! ! D63 D(9,5,10,13) 177.9721 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 126 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.534550 3 6 0 1.437890 0.000000 2.068557 4 6 0 2.214664 1.207145 1.525981 5 6 0 2.227947 1.236936 -0.015139 6 6 0 0.783686 1.201431 -0.553796 7 17 0 0.748965 1.139347 -2.359175 8 1 0 0.259127 2.145517 -0.274757 9 1 0 2.764087 0.323246 -0.371688 10 6 0 3.009223 2.475258 -0.492055 11 1 0 4.034171 2.495804 -0.055359 12 1 0 3.134377 2.493010 -1.598320 13 1 0 2.494427 3.416604 -0.192213 14 1 0 1.748847 2.144976 1.911113 15 1 0 3.260193 1.177121 1.916229 16 1 0 1.951402 -0.943120 1.764424 17 1 0 1.428167 0.023359 3.185024 18 1 0 -0.539751 0.902234 1.909166 19 1 0 -0.548534 -0.894257 1.917299 20 1 0 0.458742 -0.951020 -0.361887 21 1 0 -1.054488 0.020528 -0.367393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534550 0.000000 3 C 2.519218 1.533849 0.000000 4 C 2.947974 2.522302 1.534590 0.000000 5 C 2.548330 2.982498 2.548724 1.541465 0.000000 6 C 1.537625 2.533533 2.957728 2.524520 1.541850 7 Cl 2.724842 4.125549 4.623586 4.152988 2.773340 8 H 2.178504 2.818507 3.388783 2.819100 2.183844 9 H 2.807635 3.373190 2.796084 2.164322 1.117767 10 C 3.927396 4.391976 3.892650 2.512350 1.539897 11 H 4.744116 5.003137 4.180996 2.733475 2.202002 12 H 4.312081 5.084712 4.747542 3.501511 2.214904 13 H 4.234654 4.569142 4.230902 2.812857 2.203025 14 H 3.363293 2.793060 2.173109 1.115724 2.182778 15 H 3.960607 3.487141 2.174766 1.116390 2.190729 16 H 2.794752 2.179515 1.116094 2.179404 2.827714 17 H 3.490643 2.182721 1.116754 2.184571 3.514750 18 H 2.179512 1.116107 2.179564 2.797607 3.387496 19 H 2.185548 1.116728 2.183680 3.493463 3.998143 20 H 1.116175 2.170567 2.787514 3.362289 2.835044 21 H 1.116845 2.174800 3.485144 3.959833 3.518253 6 7 8 9 10 6 C 0.000000 7 Cl 1.806780 0.000000 8 H 1.115493 2.365823 0.000000 9 H 2.174019 2.945648 3.099176 0.000000 10 C 2.565046 3.221733 2.778304 2.169271 0.000000 11 H 3.534048 4.235579 3.797604 2.536373 1.114291 12 H 2.878360 2.846313 3.184279 2.519845 1.113463 13 H 2.822122 3.595590 2.572750 3.110272 1.114025 14 H 2.810265 4.499601 2.645240 3.092021 2.733651 15 H 3.497814 4.958506 3.839872 2.491945 2.747359 16 H 3.367016 4.773530 4.069611 2.612874 4.230365 17 H 3.972655 5.696042 4.223778 3.811144 4.693875 18 H 2.811972 4.464946 2.636945 4.056213 4.564590 19 H 3.503288 4.909916 3.833752 4.206570 5.460426 20 H 2.185283 2.905688 3.104188 2.634097 4.273322 21 H 2.192752 2.910565 2.499948 3.830557 4.749208 11 12 13 14 15 11 H 0.000000 12 H 1.786160 0.000000 13 H 1.799281 1.799917 0.000000 14 H 3.035259 3.789055 2.568444 0.000000 15 H 2.495020 3.754924 3.169734 1.794697 0.000000 16 H 4.413132 4.951208 4.809417 3.098206 2.496277 17 H 4.837802 5.647186 4.904768 2.495385 2.509448 18 H 5.226814 5.322804 4.465880 2.604245 3.809881 19 H 6.032004 6.115308 5.682709 3.809847 4.335552 20 H 4.975766 4.533115 4.821716 4.051678 4.191292 21 H 5.667345 5.017463 4.915162 4.190889 5.016883 16 17 18 19 20 16 H 0.000000 17 H 1.796096 0.000000 18 H 3.103567 2.504584 0.000000 19 H 2.505083 2.521209 1.796531 0.000000 20 H 2.597941 3.803917 3.096647 2.492492 0.000000 21 H 3.809020 4.333965 2.495011 2.512497 1.798277 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358427 -1.532247 -0.058171 2 6 0 1.828754 -1.290070 0.308344 3 6 0 2.337843 -0.001419 -0.349605 4 6 0 1.471021 1.194906 0.065595 5 6 0 -0.014153 0.978399 -0.285828 6 6 0 -0.517521 -0.334891 0.345987 7 17 0 -2.229508 -0.681362 -0.116088 8 1 0 -0.519483 -0.236475 1.457128 9 1 0 -0.095178 0.893347 -1.397405 10 6 0 -0.826994 2.205163 0.167626 11 1 0 -0.416287 3.143322 -0.271488 12 1 0 -1.892266 2.144689 -0.150714 13 1 0 -0.808256 2.313607 1.276202 14 1 0 1.572398 1.355997 1.164964 15 1 0 1.851664 2.116527 -0.436455 16 1 0 2.315503 -0.112543 -1.459929 17 1 0 3.400914 0.178850 -0.058882 18 1 0 1.930376 -1.211184 1.417012 19 1 0 2.452459 -2.156808 -0.018519 20 1 0 0.283110 -1.702493 -1.158711 21 1 0 0.002417 -2.462730 0.446608 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3679965 1.3489746 0.9189272 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.5937771959 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.63D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.790940853 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0061 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52347 -10.24708 -10.20154 -10.19455 -10.19195 Alpha occ. eigenvalues -- -10.19120 -10.18895 -10.17987 -9.44024 -7.20388 Alpha occ. eigenvalues -- -7.19452 -7.19443 -0.86788 -0.81071 -0.76722 Alpha occ. eigenvalues -- -0.72486 -0.67104 -0.60697 -0.58608 -0.56039 Alpha occ. eigenvalues -- -0.47343 -0.45526 -0.45164 -0.43757 -0.42129 Alpha occ. eigenvalues -- -0.39310 -0.38723 -0.37270 -0.36007 -0.35693 Alpha occ. eigenvalues -- -0.34005 -0.32866 -0.31544 -0.31210 -0.28545 Alpha occ. eigenvalues -- -0.28124 Alpha virt. eigenvalues -- 0.03219 0.08557 0.09668 0.10427 0.12559 Alpha virt. eigenvalues -- 0.14468 0.15058 0.15698 0.15999 0.16484 Alpha virt. eigenvalues -- 0.17165 0.17825 0.17967 0.18559 0.20515 Alpha virt. eigenvalues -- 0.24019 0.24869 0.25218 0.25597 0.26555 Alpha virt. eigenvalues -- 0.27658 0.41089 0.44870 0.46445 0.47945 Alpha virt. eigenvalues -- 0.50419 0.51777 0.52775 0.53802 0.55822 Alpha virt. eigenvalues -- 0.56813 0.59142 0.62872 0.63903 0.64421 Alpha virt. eigenvalues -- 0.65988 0.68483 0.69627 0.72869 0.75610 Alpha virt. eigenvalues -- 0.77386 0.80013 0.81601 0.81882 0.84617 Alpha virt. eigenvalues -- 0.85384 0.86287 0.87598 0.89088 0.89722 Alpha virt. eigenvalues -- 0.89998 0.90937 0.92115 0.92714 0.93907 Alpha virt. eigenvalues -- 0.94216 0.95247 0.96373 0.97831 1.00545 Alpha virt. eigenvalues -- 1.05908 1.11333 1.14388 1.21506 1.23355 Alpha virt. eigenvalues -- 1.34309 1.38235 1.40538 1.40571 1.48686 Alpha virt. eigenvalues -- 1.55190 1.61380 1.69296 1.70247 1.72068 Alpha virt. eigenvalues -- 1.72612 1.80913 1.86561 1.87712 1.88514 Alpha virt. eigenvalues -- 1.90407 1.95630 1.97154 1.97836 1.99932 Alpha virt. eigenvalues -- 2.01235 2.05383 2.07397 2.11315 2.17083 Alpha virt. eigenvalues -- 2.21028 2.21230 2.27179 2.31238 2.35755 Alpha virt. eigenvalues -- 2.36879 2.37590 2.41982 2.43778 2.49980 Alpha virt. eigenvalues -- 2.60800 2.63220 2.69556 2.72099 2.77770 Alpha virt. eigenvalues -- 2.79888 4.10056 4.21113 4.22244 4.28985 Alpha virt. eigenvalues -- 4.34513 4.54207 4.55016 4.61369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080498 0.351427 -0.047050 -0.012990 -0.034833 0.348672 2 C 0.351427 5.031355 0.376572 -0.045712 -0.013265 -0.032953 3 C -0.047050 0.376572 5.015391 0.369860 -0.038238 -0.011821 4 C -0.012990 -0.045712 0.369860 5.055157 0.365404 -0.034742 5 C -0.034833 -0.013265 -0.038238 0.365404 4.953442 0.351447 6 C 0.348672 -0.032953 -0.011821 -0.034742 0.351447 5.173835 7 Cl -0.064106 0.005349 -0.000148 0.004988 -0.058801 0.237113 8 H -0.044083 -0.002325 -0.000347 -0.003944 -0.043647 0.360548 9 H -0.004476 -0.000608 -0.003271 -0.044338 0.373429 -0.048920 10 C 0.004449 0.000110 0.004539 -0.050754 0.372044 -0.047173 11 H -0.000122 -0.000005 0.000088 -0.003973 -0.029869 0.004727 12 H 0.000042 -0.000005 -0.000159 0.004416 -0.025483 -0.004781 13 H 0.000078 -0.000026 0.000047 -0.005771 -0.033793 -0.006617 14 H -0.000650 -0.005003 -0.040323 0.365294 -0.039806 -0.007097 15 H 0.000044 0.004830 -0.032066 0.366703 -0.031212 0.004567 16 H -0.004701 -0.040178 0.370880 -0.039468 -0.005245 -0.001030 17 H 0.004883 -0.033142 0.364723 -0.031302 0.004474 0.000211 18 H -0.040041 0.369785 -0.040424 -0.004764 -0.000979 -0.005295 19 H -0.030716 0.368357 -0.032262 0.004768 0.000141 0.004237 20 H 0.371966 -0.038647 -0.004795 -0.000638 -0.006136 -0.040374 21 H 0.369889 -0.033757 0.004908 0.000016 0.004342 -0.033738 7 8 9 10 11 12 1 C -0.064106 -0.044083 -0.004476 0.004449 -0.000122 0.000042 2 C 0.005349 -0.002325 -0.000608 0.000110 -0.000005 -0.000005 3 C -0.000148 -0.000347 -0.003271 0.004539 0.000088 -0.000159 4 C 0.004988 -0.003944 -0.044338 -0.050754 -0.003973 0.004416 5 C -0.058801 -0.043647 0.373429 0.372044 -0.029869 -0.025483 6 C 0.237113 0.360548 -0.048920 -0.047173 0.004727 -0.004781 7 Cl 17.012939 -0.048653 0.000899 -0.007475 0.000001 0.007318 8 H -0.048653 0.596850 0.005990 -0.005533 -0.000062 0.000045 9 H 0.000899 0.005990 0.615977 -0.041306 -0.002815 -0.002900 10 C -0.007475 -0.005533 -0.041306 5.123855 0.366665 0.367921 11 H 0.000001 -0.000062 -0.002815 0.366665 0.581339 -0.029431 12 H 0.007318 0.000045 -0.002900 0.367921 -0.029431 0.547136 13 H 0.000106 0.005439 0.005094 0.369977 -0.030498 -0.028637 14 H -0.000052 0.004921 0.005970 -0.004477 -0.000228 -0.000019 15 H -0.000139 -0.000123 -0.004918 -0.004597 0.004638 -0.000012 16 H -0.000056 0.000133 0.004916 0.000021 -0.000001 0.000002 17 H 0.000011 -0.000013 -0.000032 -0.000154 -0.000006 0.000002 18 H -0.000037 0.004737 0.000139 -0.000033 0.000001 0.000001 19 H -0.000162 -0.000092 -0.000026 0.000007 -0.000000 -0.000000 20 H 0.000617 0.005429 0.004742 -0.000017 0.000002 0.000002 21 H -0.000091 -0.004469 -0.000071 -0.000124 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000078 -0.000650 0.000044 -0.004701 0.004883 -0.040041 2 C -0.000026 -0.005003 0.004830 -0.040178 -0.033142 0.369785 3 C 0.000047 -0.040323 -0.032066 0.370880 0.364723 -0.040424 4 C -0.005771 0.365294 0.366703 -0.039468 -0.031302 -0.004764 5 C -0.033793 -0.039806 -0.031212 -0.005245 0.004474 -0.000979 6 C -0.006617 -0.007097 0.004567 -0.001030 0.000211 -0.005295 7 Cl 0.000106 -0.000052 -0.000139 -0.000056 0.000011 -0.000037 8 H 0.005439 0.004921 -0.000123 0.000133 -0.000013 0.004737 9 H 0.005094 0.005970 -0.004918 0.004916 -0.000032 0.000139 10 C 0.369977 -0.004477 -0.004597 0.000021 -0.000154 -0.000033 11 H -0.030498 -0.000228 0.004638 -0.000001 -0.000006 0.000001 12 H -0.028637 -0.000019 -0.000012 0.000002 0.000002 0.000001 13 H 0.582877 0.005019 -0.000275 0.000004 0.000002 -0.000009 14 H 0.005019 0.615485 -0.034157 0.005642 -0.003940 0.005272 15 H -0.000275 -0.034157 0.596432 -0.003814 -0.002526 -0.000035 16 H 0.000004 0.005642 -0.003814 0.609995 -0.034443 0.005589 17 H 0.000002 -0.003940 -0.002526 -0.034443 0.606800 -0.003854 18 H -0.000009 0.005272 -0.000035 0.005589 -0.003854 0.611800 19 H -0.000000 -0.000033 -0.000175 -0.003755 -0.002520 -0.033844 20 H 0.000005 0.000148 -0.000038 0.005131 -0.000023 0.005499 21 H 0.000000 -0.000026 0.000012 -0.000024 -0.000158 -0.003761 19 20 21 1 C -0.030716 0.371966 0.369889 2 C 0.368357 -0.038647 -0.033757 3 C -0.032262 -0.004795 0.004908 4 C 0.004768 -0.000638 0.000016 5 C 0.000141 -0.006136 0.004342 6 C 0.004237 -0.040374 -0.033738 7 Cl -0.000162 0.000617 -0.000091 8 H -0.000092 0.005429 -0.004469 9 H -0.000026 0.004742 -0.000071 10 C 0.000007 -0.000017 -0.000124 11 H -0.000000 0.000002 0.000002 12 H -0.000000 0.000002 0.000000 13 H -0.000000 0.000005 0.000000 14 H -0.000033 0.000148 -0.000026 15 H -0.000175 -0.000038 0.000012 16 H -0.003755 0.005131 -0.000024 17 H -0.002520 -0.000023 -0.000158 18 H -0.033844 0.005499 -0.003761 19 H 0.595392 -0.004194 -0.002891 20 H -0.004194 0.586351 -0.032106 21 H -0.002891 -0.032106 0.583823 Mulliken charges: 1 1 C -0.248179 2 C -0.262160 3 C -0.256105 4 C -0.258209 5 C -0.063414 6 C -0.210815 7 Cl -0.089620 8 H 0.169200 9 H 0.136524 10 C -0.447943 11 H 0.139549 12 H 0.164542 13 H 0.136977 14 H 0.128060 15 H 0.136861 16 H 0.130402 17 H 0.131006 18 H 0.130253 19 H 0.137770 20 H 0.147078 21 H 0.148224 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047123 2 C 0.005863 3 C 0.005303 4 C 0.006712 5 C 0.073110 6 C -0.041615 7 Cl -0.089620 10 C -0.006876 Electronic spatial extent (au): = 1304.4728 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2737 Y= 0.4677 Z= 0.3261 Tot= 2.3441 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3417 YY= -57.7113 ZZ= -57.0880 XY= -1.6455 XZ= -0.3293 YZ= -0.4465 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2947 YY= 1.3357 ZZ= 1.9590 XY= -1.6455 XZ= -0.3293 YZ= -0.4465 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8355 YYY= -3.5668 ZZZ= 0.6803 XYY= -0.3010 XXY= 1.6004 XXZ= -1.0313 XZZ= -2.1231 YZZ= -0.8711 YYZ= -1.3627 XYZ= 0.2745 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -980.3876 YYYY= -636.3189 ZZZZ= -130.5103 XXXY= 2.8502 XXXZ= 8.0878 YYYX= 4.9827 YYYZ= -5.5441 ZZZX= -0.2564 ZZZY= 1.2859 XXYY= -271.5341 XXZZ= -188.6000 YYZZ= -128.8922 XXYZ= 0.9052 YYXZ= -1.7336 ZZXY= 1.8567 N-N= 4.705937771959D+02 E-N=-2.669000454641D+03 KE= 7.303360541129D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011438714 -0.007498295 -0.004739373 2 6 -0.005284780 -0.003587076 0.007348227 3 6 0.001343521 -0.003427361 0.012052991 4 6 0.002525314 -0.000585270 0.008996565 5 6 0.011773856 0.003169299 -0.004362228 6 6 -0.004639111 0.000994340 0.015251129 7 17 0.000020702 0.000790727 -0.008944679 8 1 0.006293835 -0.009592133 -0.003695010 9 1 -0.007256191 0.008179810 0.002243938 10 6 0.007596815 0.006601248 -0.008502330 11 1 -0.011005616 -0.000827202 -0.002565675 12 1 -0.003141376 -0.000231507 0.011750517 13 1 0.004637013 -0.008837861 -0.002408187 14 1 0.004961287 -0.007367643 -0.003169696 15 1 -0.010235693 0.002746758 -0.006094373 16 1 -0.004884687 0.008391369 0.003306413 17 1 0.001204022 -0.001379727 -0.011487871 18 1 0.004505897 -0.008639059 -0.002453406 19 1 0.004165610 0.010351899 -0.004967756 20 1 -0.004251258 0.010736737 0.001428272 21 1 0.013109551 0.000010946 0.001012529 ------------------------------------------------------------------- Cartesian Forces: Max 0.015251129 RMS 0.006804346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012710275 RMS 0.003864887 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00238 0.00465 0.00480 0.00593 0.01855 Eigenvalues --- 0.01914 0.03598 0.03767 0.04145 0.04294 Eigenvalues --- 0.04439 0.04732 0.04829 0.04840 0.05288 Eigenvalues --- 0.05402 0.05473 0.05574 0.06007 0.06387 Eigenvalues --- 0.07925 0.07958 0.08026 0.08152 0.08251 Eigenvalues --- 0.08674 0.10067 0.11952 0.12947 0.15291 Eigenvalues --- 0.16000 0.16000 0.16000 0.17015 0.17338 Eigenvalues --- 0.20892 0.25590 0.27138 0.27215 0.27674 Eigenvalues --- 0.28528 0.28749 0.28783 0.28879 0.31791 Eigenvalues --- 0.31886 0.31895 0.31898 0.31933 0.31955 Eigenvalues --- 0.31962 0.31963 0.32001 0.32025 0.32150 Eigenvalues --- 0.32178 0.32236 RFO step: Lambda=-6.93789959D-03 EMin= 2.38191743D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01948758 RMS(Int)= 0.00026672 Iteration 2 RMS(Cart)= 0.00030108 RMS(Int)= 0.00010724 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89988 0.00164 0.00000 0.00575 0.00572 2.90560 R2 2.90569 -0.00278 0.00000 -0.01084 -0.01083 2.89486 R3 2.10926 -0.01136 0.00000 -0.03479 -0.03479 2.07447 R4 2.11053 -0.01271 0.00000 -0.03901 -0.03901 2.07152 R5 2.89855 -0.00039 0.00000 -0.00042 -0.00048 2.89808 R6 2.10914 -0.00999 0.00000 -0.03058 -0.03058 2.07856 R7 2.11031 -0.01204 0.00000 -0.03694 -0.03694 2.07337 R8 2.89995 0.00020 0.00000 0.00205 0.00204 2.90200 R9 2.10911 -0.01024 0.00000 -0.03135 -0.03135 2.07776 R10 2.11036 -0.01152 0.00000 -0.03536 -0.03536 2.07500 R11 2.91295 0.00199 0.00000 0.00666 0.00669 2.91963 R12 2.10841 -0.00936 0.00000 -0.02862 -0.02862 2.07979 R13 2.10967 -0.01179 0.00000 -0.03614 -0.03614 2.07353 R14 2.91367 -0.00192 0.00000 -0.00755 -0.00749 2.90618 R15 2.11227 -0.01088 0.00000 -0.03350 -0.03350 2.07877 R16 2.90998 -0.00309 0.00000 -0.01056 -0.01056 2.89942 R17 3.41432 0.00891 0.00000 0.03390 0.03390 3.44822 R18 2.10798 -0.01200 0.00000 -0.03668 -0.03668 2.07129 R19 2.10570 -0.01114 0.00000 -0.03393 -0.03393 2.07178 R20 2.10414 -0.01203 0.00000 -0.03654 -0.03654 2.06760 R21 2.10520 -0.01026 0.00000 -0.03121 -0.03121 2.07399 A1 1.93924 -0.00084 0.00000 0.00115 0.00115 1.94039 A2 1.90098 0.00161 0.00000 0.01370 0.01367 1.91466 A3 1.90599 0.00245 0.00000 0.02800 0.02798 1.93397 A4 1.91718 -0.00137 0.00000 -0.02138 -0.02146 1.89572 A5 1.92663 -0.00120 0.00000 -0.01292 -0.01306 1.91358 A6 1.87240 -0.00057 0.00000 -0.00829 -0.00884 1.86356 A7 1.92639 0.00097 0.00000 0.01111 0.01091 1.93731 A8 1.91309 0.00001 0.00000 -0.00138 -0.00132 1.91176 A9 1.92063 -0.00097 0.00000 -0.00660 -0.00674 1.91388 A10 1.91399 -0.00097 0.00000 -0.00843 -0.00837 1.90561 A11 1.91893 0.00135 0.00000 0.01595 0.01602 1.93495 A12 1.86999 -0.00044 0.00000 -0.01139 -0.01141 1.85858 A13 1.92988 -0.00132 0.00000 0.00359 0.00333 1.93321 A14 1.91393 -0.00005 0.00000 -0.00998 -0.00993 1.90401 A15 1.91760 0.00120 0.00000 0.01387 0.01383 1.93143 A16 1.91291 0.00010 0.00000 -0.00647 -0.00642 1.90648 A17 1.91923 0.00087 0.00000 0.00840 0.00831 1.92754 A18 1.86932 -0.00078 0.00000 -0.00992 -0.00987 1.85945 A19 1.95309 0.00236 0.00000 0.02026 0.02022 1.97331 A20 1.90480 -0.00080 0.00000 -0.00035 -0.00027 1.90454 A21 1.90636 0.00180 0.00000 0.02030 0.02044 1.92679 A22 1.90971 -0.00058 0.00000 -0.00831 -0.00846 1.90125 A23 1.91977 -0.00268 0.00000 -0.02046 -0.02079 1.89898 A24 1.86810 -0.00021 0.00000 -0.01276 -0.01300 1.85510 A25 1.91852 -0.00240 0.00000 -0.01024 -0.01040 1.90813 A26 1.88309 0.00031 0.00000 0.00401 0.00368 1.88678 A27 1.90662 0.00298 0.00000 0.02689 0.02683 1.93346 A28 1.89550 -0.00070 0.00000 -0.02538 -0.02541 1.87009 A29 1.96661 0.00037 0.00000 0.00372 0.00373 1.97034 A30 1.89146 -0.00057 0.00000 0.00083 0.00067 1.89213 A31 1.94935 0.00351 0.00000 0.02032 0.02026 1.96961 A32 1.89995 -0.00016 0.00000 0.00506 0.00504 1.90499 A33 1.90872 -0.00056 0.00000 0.00142 0.00149 1.91020 A34 1.94752 -0.00154 0.00000 -0.00503 -0.00522 1.94230 A35 1.91092 -0.00145 0.00000 -0.01078 -0.01085 1.90007 A36 1.84419 -0.00000 0.00000 -0.01270 -0.01278 1.83141 A37 1.93920 -0.00183 0.00000 -0.00991 -0.00994 1.92926 A38 1.95795 -0.00071 0.00000 -0.00192 -0.00191 1.95603 A39 1.94089 -0.00023 0.00000 -0.00473 -0.00478 1.93611 A40 1.86052 0.00213 0.00000 0.01906 0.01907 1.87959 A41 1.87967 0.00054 0.00000 -0.00125 -0.00132 1.87836 A42 1.88166 0.00029 0.00000 -0.00008 -0.00009 1.88157 D1 -0.99281 0.00111 0.00000 0.02342 0.02350 -0.96931 D2 1.11711 0.00053 0.00000 0.01914 0.01919 1.13630 D3 -3.11382 -0.00058 0.00000 0.00052 0.00064 -3.11318 D4 1.12135 -0.00007 0.00000 0.00655 0.00647 1.12782 D5 -3.05191 -0.00065 0.00000 0.00226 0.00215 -3.04976 D6 -0.99965 -0.00176 0.00000 -0.01636 -0.01640 -1.01605 D7 -3.12213 0.00152 0.00000 0.02005 0.02009 -3.10204 D8 -1.01221 0.00094 0.00000 0.01576 0.01577 -0.99643 D9 1.04005 -0.00017 0.00000 -0.00286 -0.00277 1.03728 D10 0.98053 -0.00041 0.00000 -0.00747 -0.00745 0.97308 D11 3.13876 -0.00011 0.00000 0.00342 0.00350 -3.14092 D12 -1.13748 -0.00050 0.00000 -0.00815 -0.00815 -1.14563 D13 -1.12410 -0.00097 0.00000 -0.01123 -0.01113 -1.13523 D14 1.03413 -0.00066 0.00000 -0.00033 -0.00018 1.03396 D15 3.04108 -0.00106 0.00000 -0.01191 -0.01183 3.02924 D16 3.09780 0.00131 0.00000 0.01993 0.01979 3.11759 D17 -1.02715 0.00161 0.00000 0.03082 0.03075 -0.99641 D18 0.97979 0.00122 0.00000 0.01925 0.01909 0.99888 D19 0.99768 -0.00106 0.00000 -0.03239 -0.03248 0.96519 D20 -1.11368 -0.00031 0.00000 -0.02013 -0.02020 -1.13387 D21 3.11935 -0.00004 0.00000 -0.01033 -0.01037 3.10898 D22 -1.11171 -0.00106 0.00000 -0.03232 -0.03234 -1.14404 D23 3.06012 -0.00031 0.00000 -0.02005 -0.02005 3.04008 D24 1.00997 -0.00004 0.00000 -0.01026 -0.01022 0.99975 D25 3.11969 -0.00075 0.00000 -0.02287 -0.02284 3.09686 D26 1.00834 0.00000 0.00000 -0.01061 -0.01055 0.99779 D27 -1.04182 0.00027 0.00000 -0.00082 -0.00072 -1.04254 D28 -0.99759 0.00048 0.00000 0.02617 0.02629 -0.97129 D29 1.11867 0.00074 0.00000 0.02864 0.02869 1.14736 D30 -3.12761 0.00106 0.00000 0.02457 0.02448 -3.10313 D31 1.11438 -0.00037 0.00000 0.01182 0.01192 1.12630 D32 -3.05255 -0.00010 0.00000 0.01429 0.01432 -3.03823 D33 -1.01564 0.00021 0.00000 0.01023 0.01010 -1.00554 D34 -3.11830 -0.00073 0.00000 0.00087 0.00096 -3.11734 D35 -1.00204 -0.00047 0.00000 0.00334 0.00336 -0.99868 D36 1.03486 -0.00016 0.00000 -0.00073 -0.00086 1.03401 D37 0.96617 -0.00171 0.00000 -0.02248 -0.02243 0.94374 D38 -1.09802 0.00029 0.00000 0.01145 0.01157 -1.08645 D39 3.13242 -0.00084 0.00000 -0.00651 -0.00651 3.12591 D40 -1.14725 -0.00186 0.00000 -0.02962 -0.02952 -1.17677 D41 3.07175 0.00015 0.00000 0.00430 0.00448 3.07623 D42 1.01900 -0.00098 0.00000 -0.01365 -0.01360 1.00540 D43 3.08849 0.00030 0.00000 0.00275 0.00258 3.09107 D44 1.02431 0.00231 0.00000 0.03668 0.03658 1.06089 D45 -1.02844 0.00118 0.00000 0.01873 0.01850 -1.00994 D46 -0.95370 0.00141 0.00000 0.01213 0.01203 -0.94168 D47 -3.08482 0.00021 0.00000 -0.00537 -0.00543 -3.09026 D48 1.16303 0.00203 0.00000 0.01990 0.01973 1.18276 D49 1.10280 0.00000 0.00000 -0.00380 -0.00372 1.09908 D50 -1.02832 -0.00120 0.00000 -0.02130 -0.02118 -1.04950 D51 -3.06365 0.00061 0.00000 0.00397 0.00399 -3.05966 D52 -3.08471 -0.00095 0.00000 -0.01761 -0.01756 -3.10227 D53 1.06736 -0.00215 0.00000 -0.03511 -0.03502 1.03233 D54 -0.96798 -0.00034 0.00000 -0.00984 -0.00986 -0.97783 D55 0.96406 0.00032 0.00000 0.00446 0.00442 0.96848 D56 3.04478 0.00130 0.00000 0.02062 0.02055 3.06533 D57 -1.12951 0.00102 0.00000 0.01584 0.01576 -1.11375 D58 3.10177 -0.00035 0.00000 0.01318 0.01328 3.11505 D59 -1.10070 0.00063 0.00000 0.02935 0.02942 -1.07128 D60 1.00820 0.00035 0.00000 0.02457 0.02463 1.03282 D61 -1.08342 -0.00138 0.00000 -0.01570 -0.01569 -1.09910 D62 0.99730 -0.00040 0.00000 0.00047 0.00045 0.99775 D63 3.10620 -0.00068 0.00000 -0.00431 -0.00434 3.10186 Item Value Threshold Converged? Maximum Force 0.012710 0.000450 NO RMS Force 0.003865 0.000300 NO Maximum Displacement 0.070284 0.001800 NO RMS Displacement 0.019452 0.001200 NO Predicted change in Energy=-3.615300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000670 0.001037 0.002542 2 6 0 -0.000966 -0.013258 1.540052 3 6 0 1.430018 0.003701 2.091335 4 6 0 2.213527 1.201695 1.535270 5 6 0 2.234091 1.247309 -0.008923 6 6 0 0.791316 1.196198 -0.538909 7 17 0 0.756561 1.159983 -2.362937 8 1 0 0.279995 2.126236 -0.265094 9 1 0 2.744815 0.342736 -0.370855 10 6 0 3.009782 2.473831 -0.506966 11 1 0 4.021816 2.486066 -0.085547 12 1 0 3.103317 2.486375 -1.597016 13 1 0 2.511686 3.403086 -0.202147 14 1 0 1.765371 2.132779 1.914095 15 1 0 3.247424 1.186155 1.902438 16 1 0 1.938077 -0.927344 1.801616 17 1 0 1.422078 0.026893 3.189102 18 1 0 -0.543381 0.866894 1.915488 19 1 0 -0.548143 -0.893350 1.900392 20 1 0 0.458401 -0.922292 -0.375656 21 1 0 -1.023315 0.029391 -0.387721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537578 0.000000 3 C 2.531027 1.533596 0.000000 4 C 2.947468 2.525889 1.535671 0.000000 5 C 2.557634 2.997304 2.569860 1.545003 0.000000 6 C 1.531894 2.532306 2.957731 2.514941 1.537886 7 Cl 2.740441 4.145319 4.650922 4.161792 2.780666 8 H 2.160121 2.813348 3.373494 2.799041 2.157922 9 H 2.790433 3.364166 2.811764 2.157172 1.100039 10 C 3.927985 4.409139 3.917699 2.534379 1.534308 11 H 4.727869 5.007192 4.197424 2.747101 2.176316 12 H 4.285080 5.072074 4.750530 3.500478 2.193827 13 H 4.233324 4.584767 4.240976 2.820219 2.182148 14 H 3.363410 2.804520 2.162602 1.100577 2.168352 15 H 3.944048 3.481659 2.176429 1.097267 2.164228 16 H 2.802161 2.159596 1.099503 2.163243 2.845135 17 H 3.489302 2.178539 1.098040 2.177548 3.517975 18 H 2.169115 1.099924 2.161094 2.803070 3.400356 19 H 2.168631 1.097182 2.180432 3.485592 3.996089 20 H 1.097765 2.169631 2.808478 3.353122 2.827496 21 H 1.096201 2.182505 3.487868 3.943265 3.498215 6 7 8 9 10 6 C 0.000000 7 Cl 1.824719 0.000000 8 H 1.096082 2.358328 0.000000 9 H 2.138410 2.930774 3.044240 0.000000 10 C 2.560265 3.201224 2.762438 2.151814 0.000000 11 H 3.507909 4.196057 3.763368 2.511175 1.096337 12 H 2.851227 2.802359 3.142430 2.495432 1.094128 13 H 2.818410 3.575051 2.571916 3.073850 1.097510 14 H 2.800570 4.500781 2.637280 3.063423 2.743430 15 H 3.463053 4.939484 3.793096 2.476254 2.742227 16 H 3.361926 4.805873 4.042880 2.642643 4.248070 17 H 3.957676 5.705431 4.200364 3.810864 4.708421 18 H 2.813169 4.481146 2.649307 4.039101 4.590806 19 H 3.480022 4.908605 3.806973 4.186890 5.458215 20 H 2.150694 2.893796 3.055745 2.613046 4.249758 21 H 2.162680 2.889235 2.471925 3.781174 4.717561 11 12 13 14 15 11 H 0.000000 12 H 1.768666 0.000000 13 H 1.770597 1.770889 0.000000 14 H 3.035608 3.773994 2.578593 0.000000 15 H 2.498306 3.735976 3.144100 1.758611 0.000000 16 H 4.422072 4.956003 4.805904 3.067056 2.488259 17 H 4.850721 5.637601 4.907799 2.485609 2.516204 18 H 5.240885 5.315901 4.500009 2.633022 3.804247 19 H 6.020709 6.081740 5.678255 3.809198 4.327895 20 H 4.939534 4.484007 4.791136 4.035417 4.172998 21 H 5.619600 4.952601 4.890039 4.183224 4.982182 16 17 18 19 20 16 H 0.000000 17 H 1.761233 0.000000 18 H 3.064293 2.488116 0.000000 19 H 2.488414 2.527724 1.760315 0.000000 20 H 2.632486 3.812758 3.074750 2.488848 0.000000 21 H 3.805047 4.332853 2.497302 2.512509 1.761059 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376181 -1.530766 -0.061113 2 6 0 1.850325 -1.281342 0.297819 3 6 0 2.357839 0.019530 -0.336277 4 6 0 1.467194 1.204441 0.064997 5 6 0 -0.022709 0.986009 -0.280709 6 6 0 -0.499734 -0.338887 0.337507 7 17 0 -2.232633 -0.693139 -0.111009 8 1 0 -0.505269 -0.238987 1.429012 9 1 0 -0.108875 0.884021 -1.372616 10 6 0 -0.866161 2.188913 0.161684 11 1 0 -0.477153 3.114349 -0.278995 12 1 0 -1.912933 2.090760 -0.141220 13 1 0 -0.841959 2.304700 1.252801 14 1 0 1.561104 1.375467 1.148141 15 1 0 1.812251 2.124682 -0.422947 16 1 0 2.348497 -0.086299 -1.430635 17 1 0 3.400645 0.209267 -0.049489 18 1 0 1.956879 -1.216320 1.390637 19 1 0 2.458287 -2.136091 -0.024043 20 1 0 0.280500 -1.689637 -1.143098 21 1 0 0.005188 -2.439929 0.426167 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3854317 1.3395229 0.9143819 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 471.0320262581 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509386/Gau-15310.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999990 -0.000432 -0.000108 -0.004470 Ang= -0.51 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.794540931 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0057 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 -0.000338022 -0.000740056 -0.001182782 2 6 0.000088083 0.000822731 0.000426928 3 6 0.000646331 -0.000430857 -0.000844355 4 6 -0.001388328 -0.000542361 0.001180385 5 6 0.001869852 0.000275525 -0.002572954 6 6 -0.000651672 0.000432254 0.007900588 7 17 -0.000543956 -0.000327918 -0.003928724 8 1 -0.000216379 0.000343040 -0.001377800 9 1 -0.000039200 -0.000358805 0.000245409 10 6 0.000920244 0.000495695 -0.000185174 11 1 -0.000237819 -0.000190168 0.000511757 12 1 -0.000788791 -0.000609941 0.000553899 13 1 -0.000056522 0.000146816 0.000249047 14 1 0.000158098 0.000322005 -0.000059359 15 1 0.000091612 0.000088306 -0.000234823 16 1 0.000211948 -0.000227668 0.000262641 17 1 -0.000080624 0.000529013 -0.000677769 18 1 -0.000374117 -0.000104709 -0.000139964 19 1 0.000178232 0.000054986 -0.000355640 20 1 0.000109645 -0.000261880 0.000055392 21 1 0.000441385 0.000283990 0.000173296 ------------------------------------------------------------------- Cartesian Forces: Max 0.007900588 RMS 0.001284085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003944232 RMS 0.000478431 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.60D-03 DEPred=-3.62D-03 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 5.0454D-01 6.2161D-01 Trust test= 9.96D-01 RLast= 2.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00457 0.00474 0.00580 0.01825 Eigenvalues --- 0.01887 0.03519 0.03661 0.04025 0.04243 Eigenvalues --- 0.04461 0.04708 0.04801 0.04823 0.05319 Eigenvalues --- 0.05441 0.05487 0.05580 0.05982 0.06512 Eigenvalues --- 0.08004 0.08030 0.08107 0.08305 0.08376 Eigenvalues --- 0.08797 0.10226 0.12029 0.13119 0.15385 Eigenvalues --- 0.15877 0.16000 0.16013 0.17283 0.17470 Eigenvalues --- 0.20860 0.24270 0.27159 0.27282 0.27691 Eigenvalues --- 0.28484 0.28758 0.28792 0.28835 0.31698 Eigenvalues --- 0.31818 0.31889 0.31900 0.31936 0.31958 Eigenvalues --- 0.31962 0.31991 0.32016 0.32119 0.32158 Eigenvalues --- 0.32187 0.33424 RFO step: Lambda=-2.25278714D-04 EMin= 2.38443517D-03 Quartic linear search produced a step of 0.02509. Iteration 1 RMS(Cart)= 0.00626666 RMS(Int)= 0.00003656 Iteration 2 RMS(Cart)= 0.00003771 RMS(Int)= 0.00001526 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90560 -0.00049 0.00014 -0.00195 -0.00180 2.90380 R2 2.89486 -0.00046 -0.00027 -0.00166 -0.00193 2.89293 R3 2.07447 0.00025 -0.00087 0.00060 -0.00027 2.07420 R4 2.07152 -0.00047 -0.00098 -0.00171 -0.00269 2.06883 R5 2.89808 -0.00003 -0.00001 0.00032 0.00030 2.89838 R6 2.07856 0.00005 -0.00077 0.00000 -0.00077 2.07779 R7 2.07337 -0.00025 -0.00093 -0.00100 -0.00193 2.07144 R8 2.90200 -0.00074 0.00005 -0.00267 -0.00262 2.89938 R9 2.07776 0.00022 -0.00079 0.00054 -0.00025 2.07751 R10 2.07500 -0.00067 -0.00089 -0.00233 -0.00322 2.07178 R11 2.91963 0.00004 0.00017 0.00046 0.00063 2.92026 R12 2.07979 0.00019 -0.00072 0.00044 -0.00027 2.07951 R13 2.07353 0.00001 -0.00091 -0.00018 -0.00109 2.07245 R14 2.90618 0.00070 -0.00019 0.00205 0.00186 2.90805 R15 2.07877 0.00020 -0.00084 0.00045 -0.00039 2.07838 R16 2.89942 -0.00057 -0.00027 -0.00212 -0.00239 2.89704 R17 3.44822 0.00394 0.00085 0.01596 0.01681 3.46503 R18 2.07129 0.00005 -0.00092 -0.00005 -0.00097 2.07032 R19 2.07178 -0.00002 -0.00085 -0.00027 -0.00112 2.07066 R20 2.06760 -0.00063 -0.00092 -0.00219 -0.00311 2.06449 R21 2.07399 0.00022 -0.00078 0.00053 -0.00026 2.07374 A1 1.94039 -0.00047 0.00003 -0.00301 -0.00298 1.93741 A2 1.91466 0.00018 0.00034 0.00029 0.00064 1.91530 A3 1.93397 0.00006 0.00070 0.00036 0.00105 1.93502 A4 1.89572 0.00019 -0.00054 0.00211 0.00158 1.89730 A5 1.91358 0.00006 -0.00033 -0.00170 -0.00204 1.91154 A6 1.86356 0.00001 -0.00022 0.00221 0.00197 1.86553 A7 1.93731 0.00003 0.00027 -0.00084 -0.00057 1.93674 A8 1.91176 -0.00013 -0.00003 -0.00014 -0.00018 1.91158 A9 1.91388 -0.00020 -0.00017 -0.00340 -0.00357 1.91031 A10 1.90561 0.00022 -0.00021 0.00494 0.00474 1.91035 A11 1.93495 0.00006 0.00040 -0.00066 -0.00026 1.93468 A12 1.85858 0.00000 -0.00029 0.00018 -0.00010 1.85848 A13 1.93321 0.00023 0.00008 0.00099 0.00105 1.93426 A14 1.90401 0.00010 -0.00025 0.00476 0.00450 1.90851 A15 1.93143 -0.00011 0.00035 -0.00362 -0.00328 1.92815 A16 1.90648 0.00007 -0.00016 0.00343 0.00325 1.90974 A17 1.92754 -0.00038 0.00021 -0.00618 -0.00598 1.92156 A18 1.85945 0.00008 -0.00025 0.00086 0.00062 1.86007 A19 1.97331 -0.00006 0.00051 0.00044 0.00093 1.97424 A20 1.90454 0.00032 -0.00001 0.00342 0.00342 1.90796 A21 1.92679 0.00005 0.00051 0.00059 0.00111 1.92790 A22 1.90125 -0.00012 -0.00021 -0.00065 -0.00087 1.90038 A23 1.89898 -0.00014 -0.00052 -0.00313 -0.00366 1.89532 A24 1.85510 -0.00005 -0.00033 -0.00077 -0.00111 1.85399 A25 1.90813 -0.00062 -0.00026 -0.00768 -0.00794 1.90019 A26 1.88678 0.00011 0.00009 -0.00037 -0.00029 1.88649 A27 1.93346 -0.00023 0.00067 -0.00361 -0.00292 1.93053 A28 1.87009 -0.00001 -0.00064 0.00194 0.00127 1.87136 A29 1.97034 0.00072 0.00009 0.00487 0.00492 1.97526 A30 1.89213 0.00003 0.00002 0.00502 0.00502 1.89715 A31 1.96961 0.00035 0.00051 0.00155 0.00201 1.97162 A32 1.90499 -0.00086 0.00013 -0.01012 -0.00999 1.89499 A33 1.91020 0.00030 0.00004 0.00954 0.00950 1.91970 A34 1.94230 0.00020 -0.00013 -0.00182 -0.00197 1.94033 A35 1.90007 0.00032 -0.00027 0.00943 0.00907 1.90914 A36 1.83141 -0.00035 -0.00032 -0.00895 -0.00923 1.82218 A37 1.92926 -0.00041 -0.00025 -0.00238 -0.00263 1.92663 A38 1.95603 -0.00112 -0.00005 -0.00700 -0.00706 1.94898 A39 1.93611 0.00015 -0.00012 0.00044 0.00031 1.93643 A40 1.87959 0.00091 0.00048 0.00680 0.00728 1.88687 A41 1.87836 0.00009 -0.00003 0.00022 0.00019 1.87854 A42 1.88157 0.00047 -0.00000 0.00246 0.00246 1.88402 D1 -0.96931 -0.00010 0.00059 0.00003 0.00062 -0.96868 D2 1.13630 0.00012 0.00048 0.00558 0.00605 1.14235 D3 -3.11318 -0.00007 0.00002 0.00376 0.00378 -3.10940 D4 1.12782 -0.00005 0.00016 0.00094 0.00110 1.12892 D5 -3.04976 0.00017 0.00005 0.00648 0.00653 -3.04323 D6 -1.01605 -0.00001 -0.00041 0.00467 0.00425 -1.01180 D7 -3.10204 0.00011 0.00050 0.00404 0.00455 -3.09749 D8 -0.99643 0.00033 0.00040 0.00958 0.00998 -0.98645 D9 1.03728 0.00015 -0.00007 0.00777 0.00771 1.04498 D10 0.97308 0.00052 -0.00019 0.00851 0.00834 0.98141 D11 -3.14092 0.00038 0.00009 -0.00031 -0.00020 -3.14112 D12 -1.14563 -0.00033 -0.00020 -0.01132 -0.01155 -1.15718 D13 -1.13523 0.00047 -0.00028 0.00865 0.00838 -1.12685 D14 1.03396 0.00033 -0.00000 -0.00017 -0.00016 1.03380 D15 3.02924 -0.00038 -0.00030 -0.01119 -0.01150 3.01774 D16 3.11759 0.00032 0.00050 0.00575 0.00626 3.12385 D17 -0.99641 0.00018 0.00077 -0.00307 -0.00228 -0.99869 D18 0.99888 -0.00054 0.00048 -0.01408 -0.01362 0.98525 D19 0.96519 0.00028 -0.00082 -0.00114 -0.00196 0.96323 D20 -1.13387 -0.00002 -0.00051 -0.00905 -0.00957 -1.14344 D21 3.10898 -0.00012 -0.00026 -0.01085 -0.01111 3.09788 D22 -1.14404 0.00027 -0.00081 -0.00367 -0.00449 -1.14853 D23 3.04008 -0.00003 -0.00050 -0.01158 -0.01209 3.02798 D24 0.99975 -0.00013 -0.00026 -0.01338 -0.01363 0.98612 D25 3.09686 0.00009 -0.00057 -0.00651 -0.00708 3.08977 D26 0.99779 -0.00020 -0.00026 -0.01442 -0.01469 0.98310 D27 -1.04254 -0.00030 -0.00002 -0.01621 -0.01622 -1.05876 D28 -0.97129 -0.00022 0.00066 -0.00299 -0.00233 -0.97362 D29 1.14736 -0.00019 0.00072 -0.00110 -0.00037 1.14699 D30 -3.10313 -0.00004 0.00061 0.00033 0.00094 -3.10219 D31 1.12630 0.00009 0.00030 0.00572 0.00603 1.13232 D32 -3.03823 0.00013 0.00036 0.00762 0.00798 -3.03025 D33 -1.00554 0.00028 0.00025 0.00904 0.00930 -0.99624 D34 -3.11734 0.00002 0.00002 0.00522 0.00524 -3.11210 D35 -0.99868 0.00005 0.00008 0.00711 0.00719 -0.99149 D36 1.03401 0.00020 -0.00002 0.00854 0.00851 1.04252 D37 0.94374 -0.00001 -0.00056 0.00517 0.00461 0.94835 D38 -1.08645 0.00027 0.00029 0.00721 0.00751 -1.07894 D39 3.12591 0.00031 -0.00016 0.00342 0.00327 3.12919 D40 -1.17677 -0.00029 -0.00074 0.00099 0.00025 -1.17652 D41 3.07623 -0.00001 0.00011 0.00303 0.00314 3.07937 D42 1.00540 0.00003 -0.00034 -0.00076 -0.00109 1.00431 D43 3.09107 -0.00009 0.00006 0.00394 0.00400 3.09507 D44 1.06089 0.00019 0.00092 0.00598 0.00690 1.06778 D45 -1.00994 0.00023 0.00046 0.00220 0.00266 -1.00728 D46 -0.94168 -0.00045 0.00030 -0.00922 -0.00894 -0.95061 D47 -3.09026 0.00028 -0.00014 0.00430 0.00416 -3.08610 D48 1.18276 0.00040 0.00050 0.01059 0.01110 1.19387 D49 1.09908 -0.00064 -0.00009 -0.01262 -0.01272 1.08636 D50 -1.04950 0.00008 -0.00053 0.00090 0.00037 -1.04912 D51 -3.05966 0.00020 0.00010 0.00719 0.00732 -3.05235 D52 -3.10227 -0.00019 -0.00044 -0.00228 -0.00272 -3.10499 D53 1.03233 0.00054 -0.00088 0.01125 0.01038 1.04271 D54 -0.97783 0.00065 -0.00025 0.01754 0.01732 -0.96052 D55 0.96848 0.00013 0.00011 0.01132 0.01143 0.97991 D56 3.06533 0.00025 0.00052 0.01364 0.01416 3.07949 D57 -1.11375 0.00018 0.00040 0.01231 0.01270 -1.10104 D58 3.11505 -0.00034 0.00033 0.00212 0.00245 3.11749 D59 -1.07128 -0.00021 0.00074 0.00444 0.00517 -1.06611 D60 1.03282 -0.00028 0.00062 0.00310 0.00371 1.03654 D61 -1.09910 0.00011 -0.00039 0.01081 0.01043 -1.08868 D62 0.99775 0.00023 0.00001 0.01313 0.01315 1.01090 D63 3.10186 0.00016 -0.00011 0.01180 0.01170 3.11356 Item Value Threshold Converged? Maximum Force 0.003944 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.026424 0.001800 NO RMS Displacement 0.006269 0.001200 NO Predicted change in Energy=-1.163324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000778 0.000899 0.002843 2 6 0 -0.000385 -0.015279 1.539381 3 6 0 1.431157 0.005245 2.089533 4 6 0 2.212107 1.203121 1.533438 5 6 0 2.235804 1.247715 -0.011073 6 6 0 0.788861 1.199091 -0.532725 7 17 0 0.746711 1.153958 -2.365301 8 1 0 0.276502 2.131497 -0.271234 9 1 0 2.742418 0.340348 -0.371151 10 6 0 3.013852 2.473349 -0.503713 11 1 0 4.027145 2.475182 -0.086706 12 1 0 3.094920 2.488570 -1.593077 13 1 0 2.522853 3.402638 -0.188164 14 1 0 1.765088 2.135560 1.909844 15 1 0 3.246068 1.189672 1.898785 16 1 0 1.942593 -0.926605 1.808987 17 1 0 1.420437 0.038420 3.185315 18 1 0 -0.549904 0.859571 1.915688 19 1 0 -0.542266 -0.899390 1.894739 20 1 0 0.459945 -0.920775 -0.377228 21 1 0 -1.021545 0.031332 -0.387622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536624 0.000000 3 C 2.529878 1.533754 0.000000 4 C 2.945850 2.525798 1.534286 0.000000 5 C 2.559313 2.999934 2.569774 1.545336 0.000000 6 C 1.530873 2.528088 2.951958 2.508919 1.538873 7 Cl 2.737529 4.143888 4.651189 4.165328 2.787217 8 H 2.165777 2.821992 3.380444 2.804512 2.165091 9 H 2.787775 3.361484 2.808321 2.157096 1.099831 10 C 3.930423 4.410570 3.914254 2.531058 1.533046 11 H 4.726703 5.006751 4.192346 2.745427 2.172855 12 H 4.278923 5.065814 4.743062 3.493828 2.186444 13 H 4.239006 4.586208 4.233437 2.810400 2.181158 14 H 3.362472 2.807178 2.163802 1.100431 2.167894 15 H 3.942040 3.481456 2.175581 1.096693 2.161380 16 H 2.809459 2.162953 1.099371 2.164324 2.850660 17 H 3.484963 2.175022 1.096336 2.170707 3.513420 18 H 2.167844 1.099519 2.164417 2.809421 3.409287 19 H 2.164414 1.096160 2.179612 3.483915 3.994979 20 H 1.097621 2.169151 2.808146 3.351366 2.826676 21 H 1.094776 2.181348 3.486076 3.939551 3.497385 6 7 8 9 10 6 C 0.000000 7 Cl 1.833615 0.000000 8 H 1.095569 2.358346 0.000000 9 H 2.140078 2.936230 3.049417 0.000000 10 C 2.564208 3.216556 2.768392 2.154284 0.000000 11 H 3.509106 4.207003 3.770874 2.507777 1.095747 12 H 2.846930 2.809200 3.133409 2.496441 1.092483 13 H 2.825079 3.598773 2.582400 3.075599 1.097374 14 H 2.792157 4.503054 2.640645 3.062825 2.738388 15 H 3.456906 4.942721 3.796622 2.475404 2.733816 16 H 3.366496 4.814930 4.056496 2.645353 4.249219 17 H 3.945868 5.701550 4.199677 3.806212 4.698593 18 H 2.811102 4.482716 2.661461 4.042105 4.599798 19 H 3.473918 4.901595 3.814197 4.178560 5.456548 20 H 2.150860 2.887765 3.059617 2.607711 4.249532 21 H 2.159233 2.880665 2.471673 3.776663 4.718194 11 12 13 14 15 11 H 0.000000 12 H 1.771546 0.000000 13 H 1.770131 1.771034 0.000000 14 H 3.036192 3.763446 2.565411 0.000000 15 H 2.490943 3.728684 3.126598 1.757307 0.000000 16 H 4.417144 4.956341 4.802880 3.068962 2.487114 17 H 4.841370 5.624959 4.890158 2.478630 2.512662 18 H 5.250635 5.315056 4.509459 2.643363 3.810335 19 H 6.016094 6.072253 5.678106 3.812484 4.326161 20 H 4.933746 4.477166 4.794084 4.034264 4.170936 21 H 5.617137 4.943322 4.895738 4.179886 4.978145 16 17 18 19 20 16 H 0.000000 17 H 1.760170 0.000000 18 H 3.068281 2.483643 0.000000 19 H 2.486487 2.529285 1.759102 0.000000 20 H 2.641556 3.812390 3.073580 2.483288 0.000000 21 H 3.811672 4.327725 2.492722 2.511000 1.761087 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366841 -1.530803 -0.061271 2 6 0 1.842152 -1.291372 0.295577 3 6 0 2.355682 0.008400 -0.336312 4 6 0 1.472535 1.196689 0.066248 5 6 0 -0.018751 0.989652 -0.281982 6 6 0 -0.496786 -0.333045 0.342586 7 17 0 -2.237457 -0.688649 -0.111017 8 1 0 -0.514116 -0.234698 1.433593 9 1 0 -0.103003 0.883561 -1.373438 10 6 0 -0.849191 2.200238 0.159698 11 1 0 -0.455613 3.118117 -0.291140 12 1 0 -1.896631 2.099705 -0.134039 13 1 0 -0.813986 2.323621 1.249545 14 1 0 1.564857 1.368434 1.149266 15 1 0 1.820996 2.115570 -0.420545 16 1 0 2.354618 -0.093518 -1.430948 17 1 0 3.394895 0.194140 -0.040524 18 1 0 1.951570 -1.235549 1.388213 19 1 0 2.441087 -2.148398 -0.033589 20 1 0 0.267833 -1.687354 -1.143149 21 1 0 -0.010637 -2.435154 0.426781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3775366 1.3402004 0.9136542 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.8627549003 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509386/Gau-15310.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.000133 -0.000090 0.002497 Ang= 0.29 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.794677068 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0057 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 0.000264433 0.000296025 -0.000397910 2 6 0.000248178 0.000043006 0.000025903 3 6 -0.000012983 0.000318641 -0.000335712 4 6 -0.000482282 -0.000482795 0.000305904 5 6 -0.000416710 0.000502011 -0.000853922 6 6 0.000574257 -0.000438973 0.003233167 7 17 -0.000011284 0.000107371 -0.002342325 8 1 -0.000035480 0.000127408 -0.000346564 9 1 -0.000018903 -0.000156257 -0.000060755 10 6 -0.000023205 -0.000151952 0.000008399 11 1 0.000218068 -0.000041502 0.000134591 12 1 -0.000028590 -0.000008754 -0.000497069 13 1 -0.000134161 0.000173920 0.000136605 14 1 -0.000109214 0.000179478 0.000054097 15 1 0.000422755 -0.000042172 0.000244133 16 1 0.000018496 -0.000147570 -0.000073128 17 1 -0.000052912 0.000043660 0.000533856 18 1 -0.000049779 0.000164397 0.000114251 19 1 -0.000149080 -0.000415152 0.000227429 20 1 0.000167069 -0.000116423 -0.000046861 21 1 -0.000388672 0.000045633 -0.000064088 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233167 RMS 0.000569721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002338767 RMS 0.000259033 Search for a local minimum. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.36D-04 DEPred=-1.16D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-02 DXNew= 8.4853D-01 2.2170D-01 Trust test= 1.17D+00 RLast= 7.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00236 0.00455 0.00475 0.00573 0.01812 Eigenvalues --- 0.01889 0.03556 0.03620 0.03887 0.04224 Eigenvalues --- 0.04397 0.04618 0.04800 0.04820 0.05358 Eigenvalues --- 0.05404 0.05507 0.05607 0.06019 0.06592 Eigenvalues --- 0.08021 0.08060 0.08122 0.08310 0.08424 Eigenvalues --- 0.08736 0.10393 0.12025 0.13039 0.14835 Eigenvalues --- 0.15616 0.16002 0.16031 0.17120 0.17673 Eigenvalues --- 0.19594 0.21465 0.27158 0.27444 0.27767 Eigenvalues --- 0.28528 0.28762 0.28815 0.29629 0.31815 Eigenvalues --- 0.31884 0.31898 0.31923 0.31958 0.31962 Eigenvalues --- 0.31989 0.32005 0.32114 0.32128 0.32166 Eigenvalues --- 0.32748 0.35797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.54686034D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50842 -0.50842 Iteration 1 RMS(Cart)= 0.00498691 RMS(Int)= 0.00002202 Iteration 2 RMS(Cart)= 0.00002152 RMS(Int)= 0.00000989 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90380 0.00038 -0.00092 0.00249 0.00158 2.90537 R2 2.89293 -0.00010 -0.00098 -0.00020 -0.00118 2.89175 R3 2.07420 0.00018 -0.00014 0.00045 0.00031 2.07451 R4 2.06883 0.00039 -0.00137 0.00195 0.00058 2.06941 R5 2.89838 -0.00011 0.00015 -0.00010 0.00005 2.89842 R6 2.07779 0.00019 -0.00039 0.00069 0.00030 2.07808 R7 2.07144 0.00048 -0.00098 0.00210 0.00112 2.07256 R8 2.89938 -0.00011 -0.00133 0.00065 -0.00068 2.89870 R9 2.07751 0.00015 -0.00013 0.00035 0.00022 2.07773 R10 2.07178 0.00054 -0.00164 0.00272 0.00109 2.07286 R11 2.92026 0.00072 0.00032 0.00274 0.00306 2.92332 R12 2.07951 0.00022 -0.00014 0.00063 0.00049 2.08000 R13 2.07245 0.00048 -0.00055 0.00183 0.00128 2.07373 R14 2.90805 -0.00060 0.00095 -0.00374 -0.00279 2.90526 R15 2.07838 0.00014 -0.00020 0.00033 0.00013 2.07851 R16 2.89704 0.00006 -0.00121 0.00092 -0.00029 2.89674 R17 3.46503 0.00234 0.00855 0.00625 0.01480 3.47983 R18 2.07032 0.00004 -0.00049 0.00010 -0.00039 2.06993 R19 2.07066 0.00025 -0.00057 0.00098 0.00041 2.07108 R20 2.06449 0.00049 -0.00158 0.00249 0.00091 2.06540 R21 2.07374 0.00025 -0.00013 0.00071 0.00058 2.07432 A1 1.93741 0.00005 -0.00152 0.00131 -0.00021 1.93720 A2 1.91530 0.00001 0.00032 -0.00040 -0.00007 1.91523 A3 1.93502 -0.00007 0.00053 -0.00053 0.00000 1.93503 A4 1.89730 -0.00008 0.00080 -0.00175 -0.00094 1.89635 A5 1.91154 0.00004 -0.00103 0.00106 0.00002 1.91156 A6 1.86553 0.00005 0.00100 0.00022 0.00123 1.86676 A7 1.93674 -0.00004 -0.00029 0.00123 0.00093 1.93767 A8 1.91158 0.00001 -0.00009 0.00009 -0.00000 1.91158 A9 1.91031 0.00011 -0.00182 0.00197 0.00016 1.91047 A10 1.91035 -0.00003 0.00241 -0.00262 -0.00021 1.91014 A11 1.93468 -0.00005 -0.00013 -0.00084 -0.00097 1.93371 A12 1.85848 0.00001 -0.00005 0.00011 0.00006 1.85854 A13 1.93426 -0.00004 0.00054 0.00082 0.00135 1.93561 A14 1.90851 -0.00003 0.00229 -0.00260 -0.00032 1.90819 A15 1.92815 -0.00001 -0.00167 0.00076 -0.00091 1.92724 A16 1.90974 0.00001 0.00165 -0.00129 0.00036 1.91010 A17 1.92156 0.00006 -0.00304 0.00218 -0.00086 1.92070 A18 1.86007 0.00002 0.00032 0.00003 0.00035 1.86042 A19 1.97424 0.00009 0.00047 0.00075 0.00121 1.97545 A20 1.90796 -0.00002 0.00174 -0.00151 0.00024 1.90819 A21 1.92790 -0.00009 0.00056 -0.00094 -0.00037 1.92753 A22 1.90038 -0.00006 -0.00044 -0.00049 -0.00094 1.89944 A23 1.89532 0.00006 -0.00186 0.00200 0.00014 1.89546 A24 1.85399 0.00002 -0.00056 0.00018 -0.00039 1.85360 A25 1.90019 -0.00012 -0.00404 0.00099 -0.00304 1.89715 A26 1.88649 -0.00001 -0.00015 0.00002 -0.00013 1.88636 A27 1.93053 0.00020 -0.00149 0.00383 0.00235 1.93289 A28 1.87136 -0.00001 0.00065 -0.00224 -0.00161 1.86975 A29 1.97526 -0.00002 0.00250 -0.00118 0.00130 1.97657 A30 1.89715 -0.00004 0.00255 -0.00158 0.00096 1.89811 A31 1.97162 0.00014 0.00102 0.00045 0.00144 1.97306 A32 1.89499 0.00008 -0.00508 0.00377 -0.00130 1.89369 A33 1.91970 0.00005 0.00483 -0.00071 0.00406 1.92376 A34 1.94033 -0.00019 -0.00100 -0.00109 -0.00209 1.93824 A35 1.90914 0.00003 0.00461 -0.00147 0.00309 1.91223 A36 1.82218 -0.00013 -0.00469 -0.00106 -0.00572 1.81646 A37 1.92663 -0.00006 -0.00134 0.00030 -0.00104 1.92559 A38 1.94898 -0.00003 -0.00359 0.00212 -0.00147 1.94751 A39 1.93643 -0.00008 0.00016 -0.00090 -0.00075 1.93568 A40 1.88687 0.00007 0.00370 -0.00130 0.00240 1.88927 A41 1.87854 0.00005 0.00009 0.00003 0.00012 1.87867 A42 1.88402 0.00006 0.00125 -0.00035 0.00090 1.88493 D1 -0.96868 0.00007 0.00032 0.00372 0.00403 -0.96465 D2 1.14235 0.00000 0.00308 0.00129 0.00437 1.14672 D3 -3.10940 0.00008 0.00192 0.00261 0.00453 -3.10487 D4 1.12892 -0.00000 0.00056 0.00212 0.00268 1.13160 D5 -3.04323 -0.00007 0.00332 -0.00030 0.00301 -3.04022 D6 -1.01180 0.00001 0.00216 0.00101 0.00318 -1.00862 D7 -3.09749 0.00003 0.00231 0.00183 0.00414 -3.09334 D8 -0.98645 -0.00004 0.00507 -0.00059 0.00448 -0.98197 D9 1.04498 0.00004 0.00392 0.00073 0.00464 1.04963 D10 0.98141 0.00009 0.00424 -0.00150 0.00274 0.98416 D11 -3.14112 0.00001 -0.00010 0.00018 0.00008 -3.14104 D12 -1.15718 -0.00008 -0.00587 0.00060 -0.00528 -1.16246 D13 -1.12685 0.00011 0.00426 -0.00070 0.00357 -1.12328 D14 1.03380 0.00002 -0.00008 0.00098 0.00091 1.03471 D15 3.01774 -0.00007 -0.00585 0.00141 -0.00445 3.01329 D16 3.12385 0.00007 0.00318 -0.00057 0.00263 3.12647 D17 -0.99869 -0.00002 -0.00116 0.00111 -0.00003 -0.99872 D18 0.98525 -0.00010 -0.00693 0.00154 -0.00540 0.97985 D19 0.96323 -0.00010 -0.00100 -0.00489 -0.00589 0.95734 D20 -1.14344 -0.00006 -0.00486 -0.00212 -0.00699 -1.15043 D21 3.09788 -0.00006 -0.00565 -0.00104 -0.00669 3.09119 D22 -1.14853 -0.00006 -0.00228 -0.00407 -0.00635 -1.15488 D23 3.02798 -0.00002 -0.00615 -0.00130 -0.00744 3.02054 D24 0.98612 -0.00002 -0.00693 -0.00022 -0.00715 0.97897 D25 3.08977 -0.00002 -0.00360 -0.00211 -0.00572 3.08406 D26 0.98310 0.00002 -0.00747 0.00066 -0.00681 0.97629 D27 -1.05876 0.00002 -0.00825 0.00174 -0.00651 -1.06528 D28 -0.97362 0.00006 -0.00118 0.00386 0.00268 -0.97094 D29 1.14699 0.00003 -0.00019 0.00265 0.00247 1.14946 D30 -3.10219 -0.00001 0.00048 0.00144 0.00192 -3.10027 D31 1.13232 -0.00000 0.00306 0.00031 0.00338 1.13570 D32 -3.03025 -0.00003 0.00406 -0.00090 0.00316 -3.02709 D33 -0.99624 -0.00007 0.00473 -0.00212 0.00261 -0.99363 D34 -3.11210 0.00005 0.00266 0.00085 0.00351 -3.10859 D35 -0.99149 0.00002 0.00366 -0.00036 0.00330 -0.98819 D36 1.04252 -0.00002 0.00433 -0.00158 0.00275 1.04527 D37 0.94835 -0.00004 0.00234 -0.00111 0.00123 0.94958 D38 -1.07894 0.00005 0.00382 0.00100 0.00482 -1.07412 D39 3.12919 -0.00001 0.00166 0.00068 0.00236 3.13154 D40 -1.17652 -0.00003 0.00013 0.00066 0.00079 -1.17573 D41 3.07937 0.00006 0.00160 0.00278 0.00438 3.08375 D42 1.00431 -0.00000 -0.00055 0.00246 0.00192 1.00623 D43 3.09507 -0.00005 0.00203 -0.00036 0.00168 3.09675 D44 1.06778 0.00003 0.00351 0.00176 0.00526 1.07305 D45 -1.00728 -0.00002 0.00135 0.00144 0.00280 -1.00448 D46 -0.95061 0.00003 -0.00454 0.00034 -0.00421 -0.95482 D47 -3.08610 -0.00004 0.00211 -0.00410 -0.00199 -3.08809 D48 1.19387 0.00021 0.00564 -0.00134 0.00432 1.19818 D49 1.08636 -0.00006 -0.00647 -0.00032 -0.00680 1.07956 D50 -1.04912 -0.00012 0.00019 -0.00477 -0.00458 -1.05370 D51 -3.05235 0.00012 0.00372 -0.00201 0.00173 -3.05062 D52 -3.10499 -0.00013 -0.00138 -0.00451 -0.00590 -3.11089 D53 1.04271 -0.00019 0.00528 -0.00895 -0.00368 1.03903 D54 -0.96052 0.00005 0.00881 -0.00619 0.00263 -0.95789 D55 0.97991 0.00003 0.00581 0.00433 0.01014 0.99005 D56 3.07949 0.00006 0.00720 0.00430 0.01149 3.09098 D57 -1.10104 0.00006 0.00646 0.00468 0.01113 -1.08991 D58 3.11749 0.00001 0.00124 0.00763 0.00887 3.12636 D59 -1.06611 0.00004 0.00263 0.00760 0.01022 -1.05589 D60 1.03654 0.00004 0.00189 0.00798 0.00986 1.04640 D61 -1.08868 -0.00005 0.00530 0.00301 0.00831 -1.08036 D62 1.01090 -0.00002 0.00669 0.00298 0.00967 1.02057 D63 3.11356 -0.00002 0.00595 0.00336 0.00931 3.12286 Item Value Threshold Converged? Maximum Force 0.002339 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.019801 0.001800 NO RMS Displacement 0.004987 0.001200 NO Predicted change in Energy=-2.780062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001774 0.001387 0.002160 2 6 0 -0.000331 -0.018927 1.539482 3 6 0 1.430244 0.006824 2.091994 4 6 0 2.210527 1.204292 1.535075 5 6 0 2.235780 1.248936 -0.011029 6 6 0 0.789124 1.201142 -0.529186 7 17 0 0.746732 1.159130 -2.369665 8 1 0 0.276455 2.134373 -0.272146 9 1 0 2.738892 0.339344 -0.370618 10 6 0 3.015778 2.472088 -0.506268 11 1 0 4.032518 2.466497 -0.097185 12 1 0 3.085772 2.489766 -1.596846 13 1 0 2.532004 3.402638 -0.182319 14 1 0 1.762791 2.137224 1.910157 15 1 0 3.244714 1.191875 1.901847 16 1 0 1.943952 -0.925182 1.815684 17 1 0 1.416579 0.043865 3.188194 18 1 0 -0.554581 0.852255 1.917812 19 1 0 -0.538101 -0.907223 1.892460 20 1 0 0.463127 -0.918493 -0.380073 21 1 0 -1.020611 0.032307 -0.388969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537458 0.000000 3 C 2.531396 1.533779 0.000000 4 C 2.945403 2.526693 1.533926 0.000000 5 C 2.558777 3.001959 2.571855 1.546955 0.000000 6 C 1.530248 2.528081 2.950934 2.506306 1.537396 7 Cl 2.742423 4.150585 4.658476 4.170340 2.790787 8 H 2.168023 2.827598 3.383320 2.805661 2.165903 9 H 2.782983 3.358598 2.808485 2.158465 1.099901 10 C 3.930277 4.414426 3.916938 2.534328 1.532891 11 H 4.725837 5.011974 4.196942 2.752651 2.172129 12 H 4.273160 5.064991 4.744820 3.496774 2.185626 13 H 4.243183 4.591778 4.232958 2.808116 2.180715 14 H 3.362057 2.809801 2.163852 1.100689 2.168809 15 H 3.942427 3.482480 2.175501 1.097369 2.163400 16 H 2.814153 2.162827 1.099490 2.164362 2.854617 17 H 3.486301 2.174816 1.096911 2.170195 3.515440 18 H 2.168693 1.099675 2.164400 2.813582 3.415246 19 H 2.165704 1.096750 2.179376 3.484419 3.995837 20 H 1.097784 2.169956 2.811164 3.350734 2.824224 21 H 1.095084 2.182320 3.487480 3.939004 3.496729 6 7 8 9 10 6 C 0.000000 7 Cl 1.841447 0.000000 8 H 1.095362 2.360475 0.000000 9 H 2.137623 2.938867 3.048839 0.000000 10 C 2.563945 3.216314 2.769973 2.154915 0.000000 11 H 3.508184 4.203542 3.774775 2.504599 1.095966 12 H 2.841663 2.799813 3.126243 2.499655 1.092965 13 H 2.829228 3.606245 2.589221 3.076041 1.097681 14 H 2.788309 4.506209 2.640388 3.063834 2.742484 15 H 3.455420 4.948414 3.798040 2.479266 2.736854 16 H 3.369466 4.826473 4.062076 2.647806 4.252260 17 H 3.943590 5.708092 4.200483 3.808013 4.701356 18 H 2.813372 4.491108 2.670274 4.043137 4.609499 19 H 3.474349 4.907782 3.821038 4.173025 5.459276 20 H 2.149735 2.890575 3.060472 2.600259 4.245938 21 H 2.158930 2.883816 2.472794 3.772065 4.717915 11 12 13 14 15 11 H 0.000000 12 H 1.773655 0.000000 13 H 1.770636 1.772253 0.000000 14 H 3.047869 3.764789 2.563478 0.000000 15 H 2.498284 3.735055 3.120765 1.757797 0.000000 16 H 4.418672 4.960946 4.802900 3.069214 2.486229 17 H 4.848298 5.627188 4.887319 2.476972 2.512905 18 H 5.263789 5.318500 4.521284 2.649795 3.814478 19 H 6.019239 6.070194 5.683763 3.816159 4.326198 20 H 4.927346 4.469344 4.794949 4.033818 4.171095 21 H 5.616452 4.935632 4.901317 4.178993 4.978497 16 17 18 19 20 16 H 0.000000 17 H 1.760954 0.000000 18 H 3.067961 2.480492 0.000000 19 H 2.483305 2.530666 1.759739 0.000000 20 H 2.648441 3.816770 3.074339 2.483343 0.000000 21 H 3.816532 4.328524 2.492135 2.514051 1.762266 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368459 -1.530063 -0.062794 2 6 0 1.845383 -1.292210 0.292030 3 6 0 2.358684 0.010536 -0.333952 4 6 0 1.473641 1.196974 0.068533 5 6 0 -0.018881 0.989756 -0.281479 6 6 0 -0.492817 -0.332348 0.343831 7 17 0 -2.241471 -0.689262 -0.109763 8 1 0 -0.515117 -0.234937 1.434625 9 1 0 -0.101521 0.879938 -1.372759 10 6 0 -0.852363 2.199351 0.156635 11 1 0 -0.464915 3.115482 -0.303506 12 1 0 -1.901422 2.089751 -0.129785 13 1 0 -0.810021 2.330483 1.245632 14 1 0 1.564020 1.367880 1.152110 15 1 0 1.822489 2.117296 -0.416781 16 1 0 2.362183 -0.088503 -1.428967 17 1 0 3.396916 0.196741 -0.032928 18 1 0 1.957394 -1.242198 1.384842 19 1 0 2.444135 -2.147692 -0.043389 20 1 0 0.267371 -1.683927 -1.145031 21 1 0 -0.009135 -2.434829 0.425087 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3786618 1.3364573 0.9118703 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.5455813975 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509386/Gau-15310.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000080 -0.000066 -0.000250 Ang= -0.03 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) = -734.794706771 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0057 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 0.000167732 0.000271855 -0.000251287 2 6 0.000011952 0.000006652 -0.000014011 3 6 -0.000045945 0.000082037 -0.000138924 4 6 0.000175566 0.000068268 -0.000089023 5 6 -0.000544906 -0.000004635 -0.000148233 6 6 0.000300009 -0.000174999 0.000723358 7 17 -0.000063724 -0.000045010 -0.000408822 8 1 -0.000082912 0.000039412 -0.000043311 9 1 0.000139843 -0.000040516 0.000002958 10 6 -0.000119670 -0.000154073 0.000231468 11 1 0.000113545 0.000049149 -0.000064556 12 1 0.000138202 0.000055892 -0.000075762 13 1 -0.000022357 0.000053580 -0.000019091 14 1 -0.000051438 0.000038539 -0.000006887 15 1 0.000045100 -0.000030823 0.000065381 16 1 0.000027430 -0.000050520 -0.000041912 17 1 -0.000005515 -0.000055244 0.000169828 18 1 -0.000007670 0.000082111 0.000018157 19 1 -0.000029627 -0.000077707 0.000043331 20 1 0.000011544 -0.000043358 0.000003070 21 1 -0.000157158 -0.000070608 0.000044268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723358 RMS 0.000161612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411266 RMS 0.000064399 Search for a local minimum. Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.97D-05 DEPred=-2.78D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 8.4853D-01 1.4134D-01 Trust test= 1.07D+00 RLast= 4.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00244 0.00461 0.00488 0.00578 0.01807 Eigenvalues --- 0.01894 0.03524 0.03580 0.03794 0.04288 Eigenvalues --- 0.04335 0.04642 0.04821 0.04845 0.05379 Eigenvalues --- 0.05391 0.05527 0.05607 0.06016 0.06615 Eigenvalues --- 0.08030 0.08067 0.08143 0.08388 0.08461 Eigenvalues --- 0.08730 0.10386 0.12029 0.12735 0.14695 Eigenvalues --- 0.15735 0.16006 0.16027 0.16799 0.17427 Eigenvalues --- 0.19051 0.21233 0.27231 0.27503 0.27866 Eigenvalues --- 0.28533 0.28780 0.28813 0.29816 0.31818 Eigenvalues --- 0.31887 0.31903 0.31935 0.31962 0.31963 Eigenvalues --- 0.31989 0.32008 0.32092 0.32133 0.32163 Eigenvalues --- 0.32574 0.33449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.57045066D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63220 0.54159 -0.17379 Iteration 1 RMS(Cart)= 0.00141601 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90537 0.00004 -0.00089 0.00103 0.00014 2.90551 R2 2.89175 -0.00019 0.00010 -0.00070 -0.00060 2.89115 R3 2.07451 0.00004 -0.00016 0.00027 0.00011 2.07462 R4 2.06941 0.00013 -0.00068 0.00100 0.00032 2.06973 R5 2.89842 -0.00000 0.00004 -0.00015 -0.00012 2.89831 R6 2.07808 0.00008 -0.00024 0.00043 0.00019 2.07828 R7 2.07256 0.00009 -0.00075 0.00102 0.00027 2.07283 R8 2.89870 0.00003 -0.00021 0.00013 -0.00007 2.89863 R9 2.07773 0.00007 -0.00013 0.00030 0.00017 2.07791 R10 2.07286 0.00017 -0.00096 0.00141 0.00045 2.07331 R11 2.92332 -0.00003 -0.00102 0.00118 0.00016 2.92348 R12 2.08000 0.00005 -0.00023 0.00038 0.00015 2.08015 R13 2.07373 0.00006 -0.00066 0.00088 0.00022 2.07395 R14 2.90526 -0.00017 0.00135 -0.00191 -0.00056 2.90470 R15 2.07851 0.00010 -0.00012 0.00036 0.00024 2.07876 R16 2.89674 0.00004 -0.00031 0.00035 0.00004 2.89679 R17 3.47983 0.00041 -0.00252 0.00518 0.00266 3.48249 R18 2.06993 0.00006 -0.00003 0.00013 0.00011 2.07004 R19 2.07108 0.00008 -0.00035 0.00056 0.00021 2.07128 R20 2.06540 0.00008 -0.00088 0.00109 0.00022 2.06562 R21 2.07432 0.00005 -0.00026 0.00041 0.00015 2.07447 A1 1.93720 -0.00003 -0.00044 0.00031 -0.00014 1.93707 A2 1.91523 0.00000 0.00014 -0.00036 -0.00022 1.91500 A3 1.93503 -0.00006 0.00018 -0.00069 -0.00051 1.93452 A4 1.89635 0.00000 0.00062 -0.00061 0.00001 1.89636 A5 1.91156 0.00010 -0.00036 0.00118 0.00082 1.91238 A6 1.86676 -0.00001 -0.00011 0.00016 0.00005 1.86681 A7 1.93767 -0.00001 -0.00044 0.00018 -0.00027 1.93740 A8 1.91158 0.00002 -0.00003 0.00012 0.00009 1.91168 A9 1.91047 0.00000 -0.00068 0.00076 0.00008 1.91056 A10 1.91014 -0.00001 0.00090 -0.00091 -0.00000 1.91013 A11 1.93371 -0.00001 0.00031 -0.00042 -0.00011 1.93360 A12 1.85854 0.00001 -0.00004 0.00027 0.00023 1.85877 A13 1.93561 -0.00000 -0.00031 0.00020 -0.00012 1.93549 A14 1.90819 -0.00000 0.00090 -0.00101 -0.00012 1.90807 A15 1.92724 -0.00001 -0.00024 0.00024 -0.00000 1.92724 A16 1.91010 -0.00000 0.00043 -0.00049 -0.00006 1.91004 A17 1.92070 0.00003 -0.00072 0.00106 0.00034 1.92104 A18 1.86042 -0.00001 -0.00002 -0.00002 -0.00004 1.86038 A19 1.97545 -0.00006 -0.00028 0.00002 -0.00026 1.97519 A20 1.90819 0.00001 0.00051 -0.00052 -0.00001 1.90818 A21 1.92753 -0.00001 0.00033 -0.00044 -0.00011 1.92742 A22 1.89944 0.00000 0.00019 -0.00040 -0.00020 1.89924 A23 1.89546 0.00006 -0.00069 0.00112 0.00043 1.89589 A24 1.85360 0.00000 -0.00005 0.00024 0.00019 1.85380 A25 1.89715 0.00003 -0.00026 0.00042 0.00016 1.89731 A26 1.88636 0.00001 -0.00000 -0.00046 -0.00046 1.88589 A27 1.93289 -0.00012 -0.00137 0.00063 -0.00074 1.93215 A28 1.86975 0.00001 0.00081 -0.00016 0.00065 1.87040 A29 1.97657 0.00009 0.00038 0.00034 0.00071 1.97728 A30 1.89811 -0.00002 0.00052 -0.00084 -0.00032 1.89779 A31 1.97306 0.00007 -0.00018 0.00099 0.00080 1.97386 A32 1.89369 -0.00010 -0.00126 0.00034 -0.00092 1.89277 A33 1.92376 -0.00004 0.00016 0.00005 0.00019 1.92395 A34 1.93824 0.00005 0.00043 -0.00044 -0.00002 1.93822 A35 1.91223 0.00001 0.00044 0.00033 0.00074 1.91297 A36 1.81646 -0.00000 0.00050 -0.00147 -0.00095 1.81551 A37 1.92559 0.00010 -0.00007 0.00042 0.00034 1.92593 A38 1.94751 0.00013 -0.00069 0.00109 0.00040 1.94791 A39 1.93568 -0.00000 0.00033 -0.00027 0.00006 1.93574 A40 1.88927 -0.00015 0.00038 -0.00111 -0.00073 1.88854 A41 1.87867 -0.00003 -0.00001 -0.00002 -0.00004 1.87863 A42 1.88493 -0.00006 0.00010 -0.00018 -0.00008 1.88484 D1 -0.96465 0.00002 -0.00137 0.00128 -0.00010 -0.96475 D2 1.14672 0.00001 -0.00056 0.00034 -0.00021 1.14651 D3 -3.10487 0.00004 -0.00101 0.00118 0.00017 -3.10470 D4 1.13160 0.00001 -0.00079 0.00048 -0.00032 1.13128 D5 -3.04022 -0.00000 0.00003 -0.00046 -0.00043 -3.04065 D6 -1.00862 0.00002 -0.00043 0.00038 -0.00005 -1.00867 D7 -3.09334 -0.00004 -0.00073 0.00004 -0.00070 -3.09404 D8 -0.98197 -0.00005 0.00009 -0.00090 -0.00081 -0.98279 D9 1.04963 -0.00003 -0.00037 -0.00007 -0.00043 1.04919 D10 0.98416 0.00000 0.00044 -0.00121 -0.00077 0.98339 D11 -3.14104 0.00004 -0.00007 -0.00086 -0.00092 3.14123 D12 -1.16246 -0.00004 -0.00006 -0.00239 -0.00246 -1.16492 D13 -1.12328 0.00002 0.00014 -0.00056 -0.00041 -1.12370 D14 1.03471 0.00005 -0.00036 -0.00020 -0.00056 1.03415 D15 3.01329 -0.00002 -0.00036 -0.00173 -0.00210 3.01119 D16 3.12647 -0.00003 0.00012 -0.00106 -0.00094 3.12553 D17 -0.99872 0.00001 -0.00038 -0.00071 -0.00109 -0.99981 D18 0.97985 -0.00007 -0.00038 -0.00224 -0.00262 0.97723 D19 0.95734 0.00001 0.00183 -0.00072 0.00110 0.95844 D20 -1.15043 0.00001 0.00091 0.00043 0.00133 -1.14910 D21 3.09119 0.00003 0.00053 0.00092 0.00145 3.09264 D22 -1.15488 0.00000 0.00156 -0.00039 0.00116 -1.15372 D23 3.02054 0.00001 0.00064 0.00076 0.00139 3.02193 D24 0.97897 0.00003 0.00026 0.00125 0.00151 0.98048 D25 3.08406 0.00000 0.00087 0.00008 0.00095 3.08501 D26 0.97629 0.00001 -0.00005 0.00122 0.00118 0.97746 D27 -1.06528 0.00002 -0.00042 0.00172 0.00129 -1.06398 D28 -0.97094 0.00001 -0.00139 0.00072 -0.00068 -0.97161 D29 1.14946 -0.00002 -0.00097 -0.00015 -0.00112 1.14834 D30 -3.10027 -0.00001 -0.00054 -0.00042 -0.00096 -3.10123 D31 1.13570 0.00001 -0.00019 -0.00074 -0.00094 1.13476 D32 -3.02709 -0.00002 0.00022 -0.00161 -0.00138 -3.02847 D33 -0.99363 -0.00002 0.00065 -0.00188 -0.00122 -0.99485 D34 -3.10859 0.00001 -0.00038 -0.00044 -0.00083 -3.10942 D35 -0.98819 -0.00002 0.00004 -0.00131 -0.00127 -0.98947 D36 1.04527 -0.00001 0.00047 -0.00158 -0.00111 1.04415 D37 0.94958 -0.00002 0.00035 -0.00095 -0.00060 0.94898 D38 -1.07412 -0.00005 -0.00047 -0.00073 -0.00120 -1.07532 D39 3.13154 0.00004 -0.00030 0.00020 -0.00009 3.13145 D40 -1.17573 0.00000 -0.00025 -0.00001 -0.00026 -1.17599 D41 3.08375 -0.00003 -0.00106 0.00020 -0.00086 3.08289 D42 1.00623 0.00006 -0.00089 0.00114 0.00025 1.00648 D43 3.09675 -0.00003 0.00008 -0.00069 -0.00061 3.09614 D44 1.07305 -0.00006 -0.00074 -0.00047 -0.00121 1.07183 D45 -1.00448 0.00003 -0.00057 0.00046 -0.00010 -1.00458 D46 -0.95482 -0.00004 -0.00001 0.00101 0.00100 -0.95382 D47 -3.08809 0.00000 0.00145 0.00018 0.00164 -3.08645 D48 1.19818 -0.00003 0.00034 0.00202 0.00237 1.20055 D49 1.07956 -0.00002 0.00029 0.00060 0.00089 1.08045 D50 -1.05370 0.00003 0.00175 -0.00023 0.00152 -1.05218 D51 -3.05062 -0.00000 0.00064 0.00161 0.00225 -3.04837 D52 -3.11089 0.00002 0.00170 -0.00034 0.00135 -3.10954 D53 1.03903 0.00007 0.00316 -0.00117 0.00198 1.04102 D54 -0.95789 0.00004 0.00204 0.00067 0.00272 -0.95517 D55 0.99005 -0.00002 -0.00174 -0.00142 -0.00317 0.98688 D56 3.09098 -0.00006 -0.00177 -0.00182 -0.00359 3.08740 D57 -1.08991 -0.00004 -0.00189 -0.00149 -0.00338 -1.09329 D58 3.12636 -0.00000 -0.00284 -0.00016 -0.00300 3.12336 D59 -1.05589 -0.00004 -0.00286 -0.00056 -0.00342 -1.05931 D60 1.04640 -0.00002 -0.00298 -0.00023 -0.00321 1.04319 D61 -1.08036 0.00005 -0.00125 -0.00072 -0.00196 -1.08232 D62 1.02057 0.00001 -0.00127 -0.00111 -0.00238 1.01819 D63 3.12286 0.00003 -0.00139 -0.00078 -0.00217 3.12069 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006127 0.001800 NO RMS Displacement 0.001416 0.001200 NO Predicted change in Energy=-2.194480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001195 0.001786 0.002443 2 6 0 -0.000298 -0.018268 1.539844 3 6 0 1.430614 0.006367 2.091364 4 6 0 2.210885 1.203980 1.534849 5 6 0 2.235567 1.249017 -0.011338 6 6 0 0.789111 1.200669 -0.529123 7 17 0 0.746447 1.156255 -2.370948 8 1 0 0.276066 2.134342 -0.274212 9 1 0 2.739670 0.339795 -0.370870 10 6 0 3.015618 2.472601 -0.505488 11 1 0 4.031491 2.468644 -0.093943 12 1 0 3.088983 2.489706 -1.595968 13 1 0 2.529982 3.403010 -0.183648 14 1 0 1.763017 2.136858 1.910144 15 1 0 3.245162 1.191327 1.901714 16 1 0 1.943723 -0.925650 1.813619 17 1 0 1.417720 0.042129 3.187852 18 1 0 -0.553584 0.853564 1.918383 19 1 0 -0.538500 -0.906281 1.893321 20 1 0 0.461965 -0.918531 -0.379610 21 1 0 -1.021696 0.032798 -0.387824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537532 0.000000 3 C 2.531175 1.533717 0.000000 4 C 2.945551 2.526509 1.533887 0.000000 5 C 2.558943 3.001877 2.571669 1.547040 0.000000 6 C 1.529933 2.527766 2.950395 2.506279 1.537099 7 Cl 2.742478 4.151075 4.658600 4.171583 2.791745 8 H 2.167923 2.828588 3.384850 2.807455 2.166229 9 H 2.784395 3.359533 2.808451 2.158285 1.100030 10 C 3.930607 4.414018 3.916400 2.533765 1.532913 11 H 4.726306 5.010919 4.195585 2.750807 2.172477 12 H 4.275407 5.066252 4.744847 3.496592 2.186019 13 H 4.242372 4.591066 4.233376 2.809054 2.180839 14 H 3.361826 2.809087 2.163868 1.100770 2.168792 15 H 3.942786 3.482396 2.175473 1.097487 2.163881 16 H 2.813167 2.162755 1.099581 2.164350 2.853912 17 H 3.486402 2.174937 1.097147 2.170583 3.515717 18 H 2.168901 1.099777 2.164418 2.812860 3.414611 19 H 2.165935 1.096893 2.179347 3.484368 3.996058 20 H 1.097842 2.169899 2.810592 3.350959 2.824810 21 H 1.095252 2.182147 3.487248 3.939280 3.497241 6 7 8 9 10 6 C 0.000000 7 Cl 1.842854 0.000000 8 H 1.095418 2.360977 0.000000 9 H 2.137949 2.939363 3.049440 0.000000 10 C 2.564313 3.218982 2.770027 2.154793 0.000000 11 H 3.508585 4.206974 3.774582 2.505492 1.096077 12 H 2.844149 2.804668 3.128230 2.499000 1.093079 13 H 2.828478 3.607379 2.588022 3.076086 1.097762 14 H 2.788362 4.508075 2.642431 3.063709 2.741716 15 H 3.455610 4.949792 3.799929 2.478966 2.736599 16 H 3.367907 4.824769 4.062471 2.647050 4.251509 17 H 3.943763 5.708953 4.203168 3.807973 4.701195 18 H 2.813112 4.492223 2.671365 4.043533 4.608214 19 H 3.474194 4.908068 3.821925 4.174406 5.459201 20 H 2.149508 2.889826 3.060343 2.602191 4.246971 21 H 2.159378 2.884661 2.472566 3.773912 4.718728 11 12 13 14 15 11 H 0.000000 12 H 1.773371 0.000000 13 H 1.770767 1.772358 0.000000 14 H 3.045064 3.765037 2.564242 0.000000 15 H 2.496497 3.734161 3.122780 1.758082 0.000000 16 H 4.418008 4.959996 4.803131 3.069353 2.486583 17 H 4.846643 5.627494 4.888727 2.477834 2.512837 18 H 5.261260 5.319391 4.519579 2.648312 3.813769 19 H 6.018650 6.071779 5.683253 3.815489 4.326214 20 H 4.929105 4.471781 4.794873 4.033747 4.171586 21 H 5.617332 4.938997 4.900453 4.178798 4.978981 16 17 18 19 20 16 H 0.000000 17 H 1.761190 0.000000 18 H 3.068081 2.481133 0.000000 19 H 2.483577 2.530235 1.760088 0.000000 20 H 2.646868 3.816166 3.074481 2.483404 0.000000 21 H 3.815585 4.328545 2.492264 2.513756 1.762483 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367005 -1.530284 -0.061339 2 6 0 1.844340 -1.293278 0.292659 3 6 0 2.358146 0.008285 -0.335213 4 6 0 1.474914 1.195920 0.067573 5 6 0 -0.018177 0.989939 -0.281114 6 6 0 -0.492752 -0.331544 0.344291 7 17 0 -2.242585 -0.688378 -0.110534 8 1 0 -0.516625 -0.234251 1.435119 9 1 0 -0.101479 0.880957 -1.372558 10 6 0 -0.849235 2.201000 0.157631 11 1 0 -0.459111 3.117111 -0.300548 12 1 0 -1.898296 2.095005 -0.130568 13 1 0 -0.808234 2.330397 1.246970 14 1 0 1.566181 1.366910 1.151144 15 1 0 1.824702 2.115703 -0.418356 16 1 0 2.359684 -0.091785 -1.430230 17 1 0 3.397356 0.193471 -0.036079 18 1 0 1.956900 -1.241920 1.385454 19 1 0 2.442412 -2.149632 -0.042217 20 1 0 0.265569 -1.685012 -1.143479 21 1 0 -0.010553 -2.434749 0.427506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3773641 1.3362224 0.9116602 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.4875856931 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509386/Gau-15310.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 -0.000038 0.000435 Ang= 0.05 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) = -734.794708917 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0057 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 0.000064912 0.000096651 -0.000118303 2 6 -0.000019742 -0.000040019 0.000023565 3 6 -0.000035025 0.000033422 0.000018199 4 6 0.000110219 0.000078345 -0.000017021 5 6 -0.000244545 -0.000080508 -0.000037790 6 6 0.000138146 -0.000049902 0.000211044 7 17 0.000029002 0.000014989 -0.000075158 8 1 -0.000009737 0.000005516 -0.000004479 9 1 0.000037128 0.000006889 -0.000001104 10 6 -0.000108651 -0.000056699 0.000070509 11 1 0.000025502 0.000009945 -0.000044130 12 1 0.000055660 0.000040293 -0.000033492 13 1 0.000006441 0.000007830 -0.000027854 14 1 -0.000013979 -0.000005302 0.000006438 15 1 -0.000024350 -0.000008123 -0.000011416 16 1 0.000007014 -0.000007462 -0.000013816 17 1 0.000009764 -0.000036195 0.000021108 18 1 0.000010847 0.000017066 0.000000698 19 1 -0.000006183 0.000009012 0.000002301 20 1 -0.000017853 -0.000014152 0.000017323 21 1 -0.000014570 -0.000021598 0.000013380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244545 RMS 0.000060196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206246 RMS 0.000027742 Search for a local minimum. Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.15D-06 DEPred=-2.19D-06 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 8.4853D-01 4.0090D-02 Trust test= 9.78D-01 RLast= 1.34D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00247 0.00461 0.00492 0.00577 0.01839 Eigenvalues --- 0.01894 0.03319 0.03610 0.03745 0.04277 Eigenvalues --- 0.04396 0.04653 0.04802 0.04823 0.05344 Eigenvalues --- 0.05376 0.05500 0.05586 0.05981 0.06611 Eigenvalues --- 0.07900 0.08033 0.08131 0.08345 0.08438 Eigenvalues --- 0.08707 0.10591 0.12034 0.13840 0.14831 Eigenvalues --- 0.15701 0.15828 0.16037 0.16282 0.17440 Eigenvalues --- 0.18960 0.21099 0.26848 0.27460 0.27846 Eigenvalues --- 0.28568 0.28710 0.28793 0.30121 0.31824 Eigenvalues --- 0.31858 0.31891 0.31909 0.31957 0.31962 Eigenvalues --- 0.31990 0.32007 0.32123 0.32153 0.32276 Eigenvalues --- 0.33294 0.34155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.53931384D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33632 -0.30753 -0.05821 0.02942 Iteration 1 RMS(Cart)= 0.00054313 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90551 0.00004 0.00015 0.00002 0.00016 2.90568 R2 2.89115 -0.00008 -0.00018 -0.00027 -0.00045 2.89070 R3 2.07462 -0.00000 0.00005 -0.00004 0.00002 2.07464 R4 2.06973 0.00001 0.00020 -0.00016 0.00004 2.06977 R5 2.89831 0.00002 -0.00005 0.00011 0.00007 2.89837 R6 2.07828 0.00001 0.00010 -0.00004 0.00005 2.07833 R7 2.07283 -0.00000 0.00018 -0.00017 0.00001 2.07283 R8 2.89863 0.00004 0.00003 0.00011 0.00014 2.89877 R9 2.07791 0.00001 0.00007 0.00001 0.00008 2.07798 R10 2.07331 0.00002 0.00028 -0.00018 0.00009 2.07340 R11 2.92348 -0.00001 0.00012 -0.00013 -0.00001 2.92347 R12 2.08015 0.00000 0.00007 -0.00003 0.00004 2.08019 R13 2.07395 -0.00003 0.00014 -0.00022 -0.00008 2.07387 R14 2.90470 -0.00021 -0.00032 -0.00061 -0.00094 2.90376 R15 2.07876 0.00001 0.00010 -0.00002 0.00008 2.07883 R16 2.89679 0.00000 0.00008 -0.00010 -0.00002 2.89677 R17 3.48249 0.00007 0.00083 0.00010 0.00092 3.48341 R18 2.07004 0.00001 0.00005 -0.00001 0.00004 2.07008 R19 2.07128 0.00001 0.00012 -0.00007 0.00005 2.07133 R20 2.06562 0.00004 0.00019 -0.00005 0.00014 2.06576 R21 2.07447 -0.00000 0.00008 -0.00007 0.00001 2.07448 A1 1.93707 -0.00001 0.00004 -0.00036 -0.00032 1.93674 A2 1.91500 -0.00002 -0.00010 -0.00006 -0.00016 1.91484 A3 1.93452 -0.00000 -0.00020 0.00002 -0.00018 1.93434 A4 1.89636 0.00002 -0.00007 0.00044 0.00037 1.89673 A5 1.91238 0.00002 0.00034 0.00001 0.00035 1.91273 A6 1.86681 -0.00001 -0.00000 -0.00003 -0.00004 1.86677 A7 1.93740 -0.00002 -0.00005 -0.00012 -0.00017 1.93724 A8 1.91168 0.00001 0.00004 -0.00008 -0.00004 1.91163 A9 1.91056 -0.00000 0.00014 -0.00006 0.00008 1.91063 A10 1.91013 -0.00001 -0.00015 0.00003 -0.00011 1.91002 A11 1.93360 0.00002 -0.00006 0.00022 0.00017 1.93376 A12 1.85877 -0.00000 0.00008 0.00001 0.00009 1.85886 A13 1.93549 -0.00003 -0.00003 -0.00003 -0.00006 1.93543 A14 1.90807 0.00000 -0.00018 0.00001 -0.00017 1.90790 A15 1.92724 0.00001 0.00007 0.00013 0.00020 1.92744 A16 1.91004 0.00001 -0.00011 -0.00009 -0.00020 1.90984 A17 1.92104 0.00002 0.00026 0.00010 0.00036 1.92140 A18 1.86038 -0.00001 -0.00002 -0.00012 -0.00014 1.86024 A19 1.97519 -0.00003 -0.00008 -0.00036 -0.00044 1.97474 A20 1.90818 -0.00001 -0.00010 0.00009 -0.00001 1.90817 A21 1.92742 0.00002 -0.00008 0.00014 0.00006 1.92747 A22 1.89924 0.00002 -0.00007 0.00023 0.00016 1.89940 A23 1.89589 0.00001 0.00026 -0.00018 0.00008 1.89596 A24 1.85380 0.00000 0.00009 0.00012 0.00020 1.85400 A25 1.89731 0.00004 0.00020 -0.00000 0.00020 1.89751 A26 1.88589 -0.00000 -0.00015 0.00009 -0.00006 1.88583 A27 1.93215 -0.00001 -0.00010 -0.00001 -0.00011 1.93204 A28 1.87040 0.00001 0.00013 0.00034 0.00048 1.87088 A29 1.97728 -0.00004 0.00013 -0.00043 -0.00030 1.97698 A30 1.89779 0.00000 -0.00023 0.00004 -0.00019 1.89760 A31 1.97386 0.00004 0.00025 0.00009 0.00034 1.97420 A32 1.89277 0.00002 -0.00005 0.00009 0.00004 1.89281 A33 1.92395 -0.00001 -0.00010 0.00022 0.00012 1.92407 A34 1.93822 -0.00005 -0.00001 -0.00046 -0.00047 1.93775 A35 1.91297 -0.00000 0.00007 0.00018 0.00026 1.91323 A36 1.81551 0.00000 -0.00021 -0.00014 -0.00036 1.81515 A37 1.92593 0.00003 0.00016 0.00003 0.00019 1.92612 A38 1.94791 0.00007 0.00030 0.00011 0.00041 1.94832 A39 1.93574 0.00002 -0.00001 0.00023 0.00022 1.93596 A40 1.88854 -0.00007 -0.00039 -0.00027 -0.00065 1.88789 A41 1.87863 -0.00001 -0.00001 0.00005 0.00004 1.87867 A42 1.88484 -0.00004 -0.00007 -0.00017 -0.00025 1.88460 D1 -0.96475 0.00001 0.00007 -0.00025 -0.00019 -0.96493 D2 1.14651 -0.00000 -0.00012 -0.00034 -0.00047 1.14604 D3 -3.10470 0.00000 0.00008 -0.00041 -0.00034 -3.10504 D4 1.13128 0.00001 -0.00006 0.00003 -0.00003 1.13125 D5 -3.04065 0.00000 -0.00025 -0.00006 -0.00031 -3.04096 D6 -1.00867 0.00001 -0.00005 -0.00013 -0.00018 -1.00886 D7 -3.09404 -0.00001 -0.00025 -0.00004 -0.00029 -3.09433 D8 -0.98279 -0.00002 -0.00044 -0.00013 -0.00057 -0.98335 D9 1.04919 -0.00001 -0.00024 -0.00020 -0.00044 1.04875 D10 0.98339 0.00000 -0.00043 0.00052 0.00009 0.98348 D11 3.14123 -0.00002 -0.00030 0.00006 -0.00024 3.14099 D12 -1.16492 -0.00001 -0.00064 0.00005 -0.00058 -1.16550 D13 -1.12370 0.00002 -0.00028 0.00053 0.00025 -1.12345 D14 1.03415 -0.00001 -0.00016 0.00007 -0.00009 1.03406 D15 3.01119 0.00000 -0.00050 0.00007 -0.00043 3.01076 D16 3.12553 0.00001 -0.00042 0.00032 -0.00011 3.12542 D17 -0.99981 -0.00002 -0.00030 -0.00015 -0.00045 -1.00025 D18 0.97723 -0.00001 -0.00064 -0.00015 -0.00079 0.97644 D19 0.95844 0.00000 0.00026 0.00031 0.00057 0.95901 D20 -1.14910 0.00001 0.00053 0.00044 0.00097 -1.14813 D21 3.09264 0.00002 0.00062 0.00050 0.00112 3.09377 D22 -1.15372 0.00000 0.00034 0.00047 0.00081 -1.15291 D23 3.02193 0.00001 0.00061 0.00059 0.00120 3.02313 D24 0.98048 0.00002 0.00070 0.00066 0.00136 0.98184 D25 3.08501 -0.00000 0.00036 0.00031 0.00067 3.08567 D26 0.97746 0.00001 0.00063 0.00043 0.00106 0.97853 D27 -1.06398 0.00001 0.00073 0.00050 0.00122 -1.06276 D28 -0.97161 0.00001 -0.00008 -0.00015 -0.00023 -0.97185 D29 1.14834 0.00000 -0.00030 -0.00004 -0.00034 1.14800 D30 -3.10123 0.00001 -0.00030 0.00023 -0.00006 -3.10129 D31 1.13476 -0.00000 -0.00039 -0.00022 -0.00061 1.13415 D32 -3.02847 -0.00001 -0.00061 -0.00011 -0.00072 -3.02919 D33 -0.99485 -0.00000 -0.00061 0.00016 -0.00045 -0.99530 D34 -3.10942 -0.00000 -0.00033 -0.00037 -0.00070 -3.11011 D35 -0.98947 -0.00001 -0.00054 -0.00026 -0.00080 -0.99027 D36 1.04415 -0.00000 -0.00055 0.00002 -0.00053 1.04363 D37 0.94898 0.00001 -0.00030 0.00028 -0.00002 0.94896 D38 -1.07532 -0.00003 -0.00049 -0.00017 -0.00066 -1.07598 D39 3.13145 -0.00002 -0.00006 -0.00027 -0.00033 3.13112 D40 -1.17599 0.00003 -0.00007 0.00025 0.00018 -1.17581 D41 3.08289 -0.00001 -0.00026 -0.00020 -0.00046 3.08243 D42 1.00648 -0.00000 0.00017 -0.00030 -0.00013 1.00635 D43 3.09614 0.00001 -0.00027 0.00008 -0.00019 3.09595 D44 1.07183 -0.00002 -0.00046 -0.00037 -0.00083 1.07101 D45 -1.00458 -0.00002 -0.00003 -0.00047 -0.00050 -1.00508 D46 -0.95382 -0.00002 0.00048 -0.00068 -0.00020 -0.95402 D47 -3.08645 -0.00003 0.00037 -0.00052 -0.00015 -3.08659 D48 1.20055 -0.00001 0.00059 -0.00019 0.00040 1.20095 D49 1.08045 0.00000 0.00048 -0.00039 0.00009 1.08054 D50 -1.05218 -0.00001 0.00037 -0.00023 0.00014 -1.05204 D51 -3.04837 0.00001 0.00059 0.00010 0.00069 -3.04768 D52 -3.10954 -0.00001 0.00036 -0.00037 -0.00000 -3.10954 D53 1.04102 -0.00003 0.00026 -0.00021 0.00005 1.04106 D54 -0.95517 -0.00000 0.00048 0.00011 0.00059 -0.95458 D55 0.98688 0.00000 -0.00111 0.00047 -0.00064 0.98624 D56 3.08740 -0.00002 -0.00129 0.00023 -0.00107 3.08633 D57 -1.09329 -0.00001 -0.00119 0.00024 -0.00095 -1.09424 D58 3.12336 0.00002 -0.00083 0.00015 -0.00067 3.12269 D59 -1.05931 -0.00000 -0.00101 -0.00009 -0.00110 -1.06041 D60 1.04319 0.00000 -0.00091 -0.00008 -0.00098 1.04221 D61 -1.08232 0.00001 -0.00073 0.00034 -0.00039 -1.08271 D62 1.01819 -0.00001 -0.00091 0.00009 -0.00082 1.01738 D63 3.12069 -0.00000 -0.00081 0.00011 -0.00070 3.11999 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002192 0.001800 NO RMS Displacement 0.000543 0.001200 YES Predicted change in Energy=-3.764981D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001217 0.001875 0.002426 2 6 0 -0.000353 -0.017959 1.539915 3 6 0 1.430667 0.006196 2.091268 4 6 0 2.211052 1.203961 1.535035 5 6 0 2.235385 1.248807 -0.011159 6 6 0 0.789380 1.200474 -0.528729 7 17 0 0.747506 1.156112 -2.371061 8 1 0 0.276255 2.134283 -0.274388 9 1 0 2.739986 0.339788 -0.370628 10 6 0 3.015018 2.472576 -0.505478 11 1 0 4.030815 2.469432 -0.093666 12 1 0 3.089366 2.489479 -1.595969 13 1 0 2.528822 3.403004 -0.184524 14 1 0 1.763146 2.136785 1.910481 15 1 0 3.245344 1.191118 1.901729 16 1 0 1.943559 -0.925728 1.812650 17 1 0 1.418151 0.040971 3.187842 18 1 0 -0.553091 0.854336 1.918273 19 1 0 -0.539041 -0.905607 1.893578 20 1 0 0.461700 -0.918725 -0.379314 21 1 0 -1.021743 0.032942 -0.387721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537618 0.000000 3 C 2.531128 1.533752 0.000000 4 C 2.945721 2.526544 1.533961 0.000000 5 C 2.558619 3.001508 2.571352 1.547035 0.000000 6 C 1.529695 2.527360 2.949904 2.506049 1.536602 7 Cl 2.742746 4.151322 4.658476 4.171551 2.791329 8 H 2.167818 2.828490 3.384930 2.807659 2.165998 9 H 2.784639 3.359705 2.808297 2.158267 1.100071 10 C 3.930054 4.413487 3.916158 2.533661 1.532903 11 H 4.726069 5.010590 4.195502 2.750567 2.172625 12 H 4.275477 5.066298 4.744860 3.496738 2.186361 13 H 4.241629 4.590578 4.233613 2.809564 2.180992 14 H 3.361980 2.808945 2.163940 1.100790 2.168920 15 H 3.942843 3.482431 2.175550 1.097447 2.163905 16 H 2.812481 2.162689 1.099622 2.164301 2.853075 17 H 3.486561 2.175153 1.097197 2.170947 3.515728 18 H 2.168966 1.099805 2.164386 2.812400 3.413782 19 H 2.166070 1.096896 2.179499 3.484515 3.995868 20 H 1.097850 2.169865 2.810365 3.351232 2.824834 21 H 1.095275 2.182112 3.487180 3.939447 3.497000 6 7 8 9 10 6 C 0.000000 7 Cl 1.843342 0.000000 8 H 1.095439 2.361130 0.000000 9 H 2.137906 2.939064 3.049500 0.000000 10 C 2.563640 3.217933 2.769236 2.154672 0.000000 11 H 3.508052 4.206121 3.773818 2.505659 1.096103 12 H 2.844375 2.804094 3.128312 2.498940 1.093153 13 H 2.827592 3.605906 2.586849 3.076121 1.097768 14 H 2.788305 4.508309 2.642822 3.063800 2.741678 15 H 3.455282 4.949460 3.800071 2.478659 2.736755 16 H 3.366737 4.823695 4.061933 2.646229 4.250907 17 H 3.943692 5.709178 4.203917 3.807788 4.701415 18 H 2.812447 4.492328 2.670925 4.043289 4.607024 19 H 3.473881 4.908466 3.821743 4.174884 5.458840 20 H 2.149582 2.890275 3.060434 2.602790 4.246913 21 H 2.159440 2.885376 2.472505 3.774262 4.718170 11 12 13 14 15 11 H 0.000000 12 H 1.773032 0.000000 13 H 1.770817 1.772263 0.000000 14 H 3.044598 3.765428 2.564881 0.000000 15 H 2.496528 3.734161 3.123827 1.758201 0.000000 16 H 4.417894 4.959354 4.803036 3.069382 2.486687 17 H 4.846827 5.627877 4.889755 2.478529 2.513078 18 H 5.260097 5.318936 4.518368 2.647582 3.813371 19 H 6.018605 6.071975 5.682818 3.815298 4.326418 20 H 4.929481 4.472217 4.794609 4.033989 4.171722 21 H 5.617054 4.939196 4.899503 4.178935 4.979055 16 17 18 19 20 16 H 0.000000 17 H 1.761169 0.000000 18 H 3.068069 2.481766 0.000000 19 H 2.484001 2.530164 1.760172 0.000000 20 H 2.645876 3.815812 3.074484 2.483485 0.000000 21 H 3.814931 4.328719 2.492375 2.513603 1.762483 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367370 -1.530276 -0.061054 2 6 0 1.844704 -1.292739 0.292964 3 6 0 2.358019 0.008737 -0.335575 4 6 0 1.474715 1.196364 0.067356 5 6 0 -0.018311 0.989519 -0.281075 6 6 0 -0.492212 -0.331630 0.344325 7 17 0 -2.242506 -0.688414 -0.110743 8 1 0 -0.516550 -0.234339 1.435164 9 1 0 -0.101730 0.880952 -1.372593 10 6 0 -0.849882 2.200090 0.158014 11 1 0 -0.460071 3.116679 -0.299538 12 1 0 -1.898907 2.094477 -0.130735 13 1 0 -0.809622 2.328990 1.247444 14 1 0 1.566239 1.367440 1.150913 15 1 0 1.824056 2.116094 -0.418902 16 1 0 2.358576 -0.091703 -1.430600 17 1 0 3.397581 0.194072 -0.037575 18 1 0 1.957086 -1.240581 1.385769 19 1 0 2.443059 -2.149132 -0.041317 20 1 0 0.266217 -1.685465 -1.143163 21 1 0 -0.009755 -2.434821 0.428031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3780573 1.3361736 0.9117717 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.5017935094 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509386/Gau-15310.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000010 -0.000103 Ang= 0.01 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) = -734.794709309 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0057 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 -0.000016081 0.000010537 -0.000022707 2 6 0.000000536 -0.000007734 0.000026536 3 6 -0.000011355 -0.000010676 0.000024810 4 6 0.000026394 0.000019572 0.000010077 5 6 -0.000011614 -0.000000159 0.000008430 6 6 0.000000027 -0.000019557 -0.000055133 7 17 -0.000008073 -0.000001170 0.000012330 8 1 0.000004253 -0.000013670 0.000010979 9 1 -0.000007889 0.000015237 0.000006645 10 6 0.000011250 0.000006813 -0.000005395 11 1 0.000000140 0.000004074 -0.000002904 12 1 0.000001594 0.000005059 0.000008732 13 1 0.000002748 -0.000006734 -0.000005123 14 1 0.000004923 -0.000014117 -0.000002360 15 1 -0.000009650 -0.000000147 -0.000005214 16 1 -0.000000331 0.000005672 0.000000796 17 1 0.000001314 -0.000004065 -0.000014412 18 1 0.000004866 -0.000005719 -0.000001412 19 1 0.000004747 0.000011803 0.000000307 20 1 -0.000006248 0.000007656 0.000005314 21 1 0.000008449 -0.000002676 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055133 RMS 0.000012372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027835 RMS 0.000006291 Search for a local minimum. Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.92D-07 DEPred=-3.76D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.37D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00247 0.00454 0.00478 0.00574 0.01804 Eigenvalues --- 0.01894 0.03540 0.03624 0.03803 0.04275 Eigenvalues --- 0.04311 0.04647 0.04823 0.04861 0.05373 Eigenvalues --- 0.05377 0.05503 0.05602 0.06056 0.06605 Eigenvalues --- 0.07881 0.08032 0.08150 0.08326 0.08441 Eigenvalues --- 0.08738 0.10631 0.12028 0.13828 0.14507 Eigenvalues --- 0.15365 0.15715 0.16030 0.16164 0.17354 Eigenvalues --- 0.19091 0.21206 0.26484 0.27405 0.28175 Eigenvalues --- 0.28586 0.28766 0.29429 0.30033 0.31844 Eigenvalues --- 0.31877 0.31908 0.31912 0.31957 0.31963 Eigenvalues --- 0.32003 0.32010 0.32153 0.32166 0.32363 Eigenvalues --- 0.33125 0.34078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.20854045D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92449 0.14653 -0.07431 -0.00753 0.01082 Iteration 1 RMS(Cart)= 0.00018484 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90568 0.00003 0.00001 0.00006 0.00007 2.90575 R2 2.89070 -0.00001 0.00002 -0.00002 -0.00000 2.89070 R3 2.07464 -0.00001 0.00001 -0.00003 -0.00003 2.07461 R4 2.06977 -0.00001 0.00005 -0.00007 -0.00002 2.06975 R5 2.89837 -0.00000 -0.00002 0.00000 -0.00001 2.89836 R6 2.07833 -0.00001 0.00002 -0.00003 -0.00002 2.07831 R7 2.07283 -0.00001 0.00004 -0.00007 -0.00003 2.07280 R8 2.89877 0.00002 0.00001 0.00003 0.00005 2.89881 R9 2.07798 -0.00001 0.00001 -0.00002 -0.00001 2.07797 R10 2.07340 -0.00001 0.00006 -0.00010 -0.00004 2.07336 R11 2.92347 0.00001 -0.00000 0.00003 0.00003 2.92350 R12 2.08019 -0.00001 0.00001 -0.00005 -0.00004 2.08015 R13 2.07387 -0.00001 0.00003 -0.00006 -0.00004 2.07384 R14 2.90376 0.00002 0.00002 0.00004 0.00006 2.90381 R15 2.07883 -0.00002 0.00002 -0.00006 -0.00005 2.07879 R16 2.89677 0.00002 0.00003 0.00002 0.00005 2.89682 R17 3.48341 -0.00001 -0.00011 -0.00002 -0.00013 3.48328 R18 2.07008 -0.00001 0.00002 -0.00004 -0.00002 2.07006 R19 2.07133 -0.00000 0.00002 -0.00002 0.00000 2.07134 R20 2.06576 -0.00001 0.00004 -0.00005 -0.00002 2.06574 R21 2.07448 -0.00001 0.00001 -0.00003 -0.00002 2.07446 A1 1.93674 -0.00000 0.00005 -0.00003 0.00002 1.93676 A2 1.91484 -0.00000 -0.00001 -0.00002 -0.00003 1.91481 A3 1.93434 0.00000 -0.00003 0.00007 0.00003 1.93438 A4 1.89673 0.00000 -0.00004 0.00006 0.00002 1.89675 A5 1.91273 -0.00000 0.00005 -0.00006 -0.00001 1.91273 A6 1.86677 -0.00000 -0.00002 -0.00001 -0.00003 1.86674 A7 1.93724 0.00000 -0.00000 -0.00000 -0.00000 1.93723 A8 1.91163 0.00000 0.00001 -0.00001 -0.00000 1.91163 A9 1.91063 -0.00000 0.00004 -0.00002 0.00002 1.91066 A10 1.91002 -0.00000 -0.00004 0.00003 -0.00001 1.91000 A11 1.93376 -0.00000 -0.00001 0.00003 0.00001 1.93377 A12 1.85886 -0.00000 0.00001 -0.00003 -0.00002 1.85885 A13 1.93543 -0.00000 -0.00002 -0.00002 -0.00004 1.93539 A14 1.90790 0.00000 -0.00004 0.00005 0.00001 1.90790 A15 1.92744 0.00000 0.00002 -0.00000 0.00002 1.92746 A16 1.90984 0.00000 -0.00003 0.00001 -0.00002 1.90982 A17 1.92140 0.00000 0.00006 -0.00003 0.00004 1.92143 A18 1.86024 -0.00000 0.00000 -0.00001 -0.00001 1.86023 A19 1.97474 0.00000 0.00000 0.00000 0.00000 1.97475 A20 1.90817 -0.00000 -0.00004 0.00000 -0.00004 1.90813 A21 1.92747 0.00000 -0.00002 0.00003 0.00001 1.92748 A22 1.89940 0.00000 -0.00001 0.00005 0.00003 1.89943 A23 1.89596 -0.00000 0.00006 -0.00008 -0.00001 1.89595 A24 1.85400 0.00000 0.00001 -0.00000 0.00001 1.85401 A25 1.89751 0.00001 0.00009 0.00006 0.00015 1.89766 A26 1.88583 -0.00000 -0.00003 -0.00003 -0.00006 1.88578 A27 1.93204 -0.00001 -0.00002 -0.00002 -0.00004 1.93200 A28 1.87088 -0.00000 0.00000 -0.00003 -0.00003 1.87085 A29 1.97698 0.00001 0.00002 0.00000 0.00002 1.97700 A30 1.89760 0.00000 -0.00007 0.00002 -0.00005 1.89755 A31 1.97420 0.00000 0.00000 0.00006 0.00007 1.97427 A32 1.89281 -0.00000 0.00004 0.00001 0.00005 1.89286 A33 1.92407 -0.00001 -0.00011 -0.00005 -0.00016 1.92391 A34 1.93775 0.00001 0.00006 0.00004 0.00010 1.93786 A35 1.91323 -0.00001 -0.00008 -0.00006 -0.00013 1.91310 A36 1.81515 0.00000 0.00008 -0.00001 0.00007 1.81522 A37 1.92612 0.00001 0.00004 -0.00000 0.00004 1.92615 A38 1.94832 0.00001 0.00008 -0.00002 0.00006 1.94838 A39 1.93596 -0.00000 -0.00001 0.00001 -0.00001 1.93595 A40 1.88789 -0.00001 -0.00009 0.00005 -0.00004 1.88785 A41 1.87867 -0.00000 -0.00001 -0.00000 -0.00001 1.87866 A42 1.88460 -0.00000 -0.00002 -0.00003 -0.00004 1.88455 D1 -0.96493 0.00000 -0.00001 -0.00007 -0.00008 -0.96501 D2 1.14604 0.00000 -0.00006 -0.00004 -0.00010 1.14594 D3 -3.10504 0.00000 -0.00002 -0.00009 -0.00010 -3.10514 D4 1.13125 0.00000 -0.00004 -0.00002 -0.00006 1.13119 D5 -3.04096 0.00000 -0.00009 0.00000 -0.00008 -3.04105 D6 -1.00886 -0.00000 -0.00005 -0.00004 -0.00009 -1.00895 D7 -3.09433 -0.00000 -0.00009 -0.00001 -0.00010 -3.09443 D8 -0.98335 -0.00000 -0.00014 0.00001 -0.00012 -0.98348 D9 1.04875 -0.00000 -0.00010 -0.00003 -0.00013 1.04862 D10 0.98348 -0.00001 -0.00016 -0.00009 -0.00025 0.98323 D11 3.14099 0.00000 -0.00004 0.00001 -0.00004 3.14095 D12 -1.16550 -0.00000 0.00001 -0.00002 -0.00001 -1.16551 D13 -1.12345 -0.00001 -0.00015 -0.00008 -0.00023 -1.12368 D14 1.03406 0.00001 -0.00003 0.00002 -0.00002 1.03404 D15 3.01076 0.00000 0.00002 -0.00001 0.00001 3.01077 D16 3.12542 -0.00001 -0.00013 -0.00007 -0.00020 3.12522 D17 -1.00025 0.00001 -0.00002 0.00003 0.00001 -1.00024 D18 0.97644 0.00000 0.00004 0.00000 0.00004 0.97648 D19 0.95901 0.00000 0.00008 0.00012 0.00020 0.95921 D20 -1.14813 0.00000 0.00015 0.00009 0.00024 -1.14789 D21 3.09377 0.00000 0.00016 0.00007 0.00023 3.09400 D22 -1.15291 -0.00000 0.00009 0.00012 0.00021 -1.15270 D23 3.02313 0.00000 0.00016 0.00009 0.00025 3.02338 D24 0.98184 0.00000 0.00018 0.00007 0.00025 0.98209 D25 3.08567 0.00000 0.00011 0.00012 0.00023 3.08590 D26 0.97853 0.00000 0.00018 0.00009 0.00027 0.97880 D27 -1.06276 0.00000 0.00020 0.00007 0.00027 -1.06249 D28 -0.97185 0.00000 -0.00001 0.00000 -0.00001 -0.97186 D29 1.14800 0.00000 -0.00006 0.00006 0.00000 1.14800 D30 -3.10129 0.00000 -0.00008 0.00008 -0.00000 -3.10130 D31 1.13415 0.00000 -0.00010 0.00006 -0.00004 1.13411 D32 -3.02919 0.00000 -0.00014 0.00012 -0.00002 -3.02922 D33 -0.99530 0.00000 -0.00016 0.00013 -0.00003 -0.99533 D34 -3.11011 0.00000 -0.00007 0.00003 -0.00004 -3.11015 D35 -0.99027 0.00000 -0.00012 0.00009 -0.00003 -0.99029 D36 1.04363 -0.00000 -0.00014 0.00011 -0.00003 1.04360 D37 0.94896 -0.00001 -0.00009 -0.00014 -0.00024 0.94873 D38 -1.07598 -0.00000 -0.00013 -0.00012 -0.00025 -1.07623 D39 3.13112 0.00000 -0.00002 -0.00011 -0.00013 3.13099 D40 -1.17581 -0.00000 -0.00004 -0.00018 -0.00022 -1.17603 D41 3.08243 0.00000 -0.00008 -0.00015 -0.00023 3.08221 D42 1.00635 0.00000 0.00003 -0.00014 -0.00011 1.00624 D43 3.09595 -0.00000 -0.00008 -0.00016 -0.00024 3.09571 D44 1.07101 -0.00000 -0.00012 -0.00013 -0.00025 1.07076 D45 -1.00508 0.00000 -0.00001 -0.00013 -0.00013 -1.00521 D46 -0.95402 0.00001 0.00020 0.00016 0.00036 -0.95366 D47 -3.08659 0.00000 0.00009 0.00007 0.00016 -3.08643 D48 1.20095 -0.00000 0.00000 0.00009 0.00010 1.20104 D49 1.08054 0.00001 0.00022 0.00013 0.00035 1.08089 D50 -1.05204 0.00000 0.00011 0.00005 0.00016 -1.05188 D51 -3.04768 -0.00001 0.00002 0.00007 0.00009 -3.04759 D52 -3.10954 0.00001 0.00015 0.00014 0.00028 -3.10926 D53 1.04106 0.00000 0.00004 0.00005 0.00009 1.04115 D54 -0.95458 -0.00000 -0.00005 0.00007 0.00002 -0.95456 D55 0.98624 -0.00001 -0.00033 0.00006 -0.00027 0.98597 D56 3.08633 -0.00000 -0.00037 0.00011 -0.00026 3.08607 D57 -1.09424 -0.00000 -0.00034 0.00006 -0.00028 -1.09452 D58 3.12269 0.00000 -0.00022 0.00013 -0.00009 3.12259 D59 -1.06041 0.00000 -0.00025 0.00017 -0.00008 -1.06049 D60 1.04221 0.00000 -0.00023 0.00013 -0.00010 1.04211 D61 -1.08271 0.00000 -0.00025 0.00010 -0.00015 -1.08286 D62 1.01738 0.00000 -0.00028 0.00015 -0.00014 1.01724 D63 3.11999 0.00000 -0.00026 0.00010 -0.00016 3.11984 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-2.095153D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5376 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5297 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0979 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5338 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0998 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0969 -DE/DX = 0.0 ! ! R8 R(3,4) 1.534 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0996 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0972 -DE/DX = 0.0 ! ! R11 R(4,5) 1.547 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1008 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5366 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1001 -DE/DX = 0.0 ! ! R16 R(5,10) 1.5329 -DE/DX = 0.0 ! ! R17 R(6,7) 1.8433 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0954 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0961 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0932 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.9672 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.7124 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.8297 -DE/DX = 0.0 ! ! A4 A(6,1,20) 108.6748 -DE/DX = 0.0 ! ! A5 A(6,1,21) 109.5915 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.9581 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.9955 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.5285 -DE/DX = 0.0 ! ! A9 A(1,2,19) 109.4713 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.4361 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.7964 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.5049 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.892 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.3145 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.4342 -DE/DX = 0.0 ! ! A16 A(4,3,16) 109.4257 -DE/DX = 0.0 ! ! A17 A(4,3,17) 110.0879 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.5837 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.1445 -DE/DX = 0.0 ! ! A20 A(3,4,14) 109.3299 -DE/DX = 0.0 ! ! A21 A(3,4,15) 110.4361 -DE/DX = 0.0 ! ! A22 A(5,4,14) 108.8275 -DE/DX = 0.0 ! ! A23 A(5,4,15) 108.6307 -DE/DX = 0.0 ! ! A24 A(14,4,15) 106.2264 -DE/DX = 0.0 ! ! A25 A(4,5,6) 108.7193 -DE/DX = 0.0 ! ! A26 A(4,5,9) 108.0503 -DE/DX = 0.0 ! ! A27 A(4,5,10) 110.6978 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.1934 -DE/DX = 0.0 ! ! A29 A(6,5,10) 113.2726 -DE/DX = 0.0 ! ! A30 A(9,5,10) 108.7245 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.1135 -DE/DX = 0.0 ! ! A32 A(1,6,7) 108.4501 -DE/DX = 0.0 ! ! A33 A(1,6,8) 110.2412 -DE/DX = 0.0 ! ! A34 A(5,6,7) 111.0251 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.6202 -DE/DX = 0.0 ! ! A36 A(7,6,8) 104.0004 -DE/DX = 0.0 ! ! A37 A(5,10,11) 110.3584 -DE/DX = 0.0 ! ! A38 A(5,10,12) 111.6307 -DE/DX = 0.0 ! ! A39 A(5,10,13) 110.9223 -DE/DX = 0.0 ! ! A40 A(11,10,12) 108.1681 -DE/DX = 0.0 ! ! A41 A(11,10,13) 107.6398 -DE/DX = 0.0 ! ! A42 A(12,10,13) 107.9794 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.2867 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 65.6632 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -177.9057 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 64.8159 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -174.2342 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -57.8032 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -177.2918 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -56.3419 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 60.0892 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 56.3493 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 179.9653 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.7783 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -64.3687 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 59.2473 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 172.5038 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 179.0736 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -57.3104 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 55.9461 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.9475 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -65.783 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 177.2597 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -66.0569 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 173.2127 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 56.2554 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 176.796 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 56.0656 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -60.8917 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.6827 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 65.7755 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -177.6909 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 64.9819 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -173.5599 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -57.0263 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -178.1963 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -56.738 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 59.7955 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 54.3716 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -61.649 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 179.4001 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -67.3692 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 176.6103 -DE/DX = 0.0 ! ! D42 D(14,4,5,10) 57.6594 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 177.3848 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 61.3642 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) -57.5866 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -54.6611 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -176.8489 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 68.8092 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 61.9103 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -60.2775 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -174.6193 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -178.1637 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 59.6485 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -54.6933 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) 56.5075 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 176.8337 -DE/DX = 0.0 ! ! D57 D(4,5,10,13) -62.6953 -DE/DX = 0.0 ! ! D58 D(6,5,10,11) 178.9168 -DE/DX = 0.0 ! ! D59 D(6,5,10,12) -60.757 -DE/DX = 0.0 ! ! D60 D(6,5,10,13) 59.714 -DE/DX = 0.0 ! ! D61 D(9,5,10,11) -62.0349 -DE/DX = 0.0 ! ! D62 D(9,5,10,12) 58.2913 -DE/DX = 0.0 ! ! D63 D(9,5,10,13) 178.7623 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001217 0.001875 0.002426 2 6 0 -0.000353 -0.017959 1.539915 3 6 0 1.430667 0.006196 2.091268 4 6 0 2.211052 1.203961 1.535035 5 6 0 2.235385 1.248807 -0.011159 6 6 0 0.789380 1.200474 -0.528729 7 17 0 0.747506 1.156112 -2.371061 8 1 0 0.276255 2.134283 -0.274388 9 1 0 2.739986 0.339788 -0.370628 10 6 0 3.015018 2.472576 -0.505478 11 1 0 4.030815 2.469432 -0.093666 12 1 0 3.089366 2.489479 -1.595969 13 1 0 2.528822 3.403004 -0.184524 14 1 0 1.763146 2.136785 1.910481 15 1 0 3.245344 1.191118 1.901729 16 1 0 1.943559 -0.925728 1.812650 17 1 0 1.418151 0.040971 3.187842 18 1 0 -0.553091 0.854336 1.918273 19 1 0 -0.539041 -0.905607 1.893578 20 1 0 0.461700 -0.918725 -0.379314 21 1 0 -1.021743 0.032942 -0.387721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537618 0.000000 3 C 2.531128 1.533752 0.000000 4 C 2.945721 2.526544 1.533961 0.000000 5 C 2.558619 3.001508 2.571352 1.547035 0.000000 6 C 1.529695 2.527360 2.949904 2.506049 1.536602 7 Cl 2.742746 4.151322 4.658476 4.171551 2.791329 8 H 2.167818 2.828490 3.384930 2.807659 2.165998 9 H 2.784639 3.359705 2.808297 2.158267 1.100071 10 C 3.930054 4.413487 3.916158 2.533661 1.532903 11 H 4.726069 5.010590 4.195502 2.750567 2.172625 12 H 4.275477 5.066298 4.744860 3.496738 2.186361 13 H 4.241629 4.590578 4.233613 2.809564 2.180992 14 H 3.361980 2.808945 2.163940 1.100790 2.168920 15 H 3.942843 3.482431 2.175550 1.097447 2.163905 16 H 2.812481 2.162689 1.099622 2.164301 2.853075 17 H 3.486561 2.175153 1.097197 2.170947 3.515728 18 H 2.168966 1.099805 2.164386 2.812400 3.413782 19 H 2.166070 1.096896 2.179499 3.484515 3.995868 20 H 1.097850 2.169865 2.810365 3.351232 2.824834 21 H 1.095275 2.182112 3.487180 3.939447 3.497000 6 7 8 9 10 6 C 0.000000 7 Cl 1.843342 0.000000 8 H 1.095439 2.361130 0.000000 9 H 2.137906 2.939064 3.049500 0.000000 10 C 2.563640 3.217933 2.769236 2.154672 0.000000 11 H 3.508052 4.206121 3.773818 2.505659 1.096103 12 H 2.844375 2.804094 3.128312 2.498940 1.093153 13 H 2.827592 3.605906 2.586849 3.076121 1.097768 14 H 2.788305 4.508309 2.642822 3.063800 2.741678 15 H 3.455282 4.949460 3.800071 2.478659 2.736755 16 H 3.366737 4.823695 4.061933 2.646229 4.250907 17 H 3.943692 5.709178 4.203917 3.807788 4.701415 18 H 2.812447 4.492328 2.670925 4.043289 4.607024 19 H 3.473881 4.908466 3.821743 4.174884 5.458840 20 H 2.149582 2.890275 3.060434 2.602790 4.246913 21 H 2.159440 2.885376 2.472505 3.774262 4.718170 11 12 13 14 15 11 H 0.000000 12 H 1.773032 0.000000 13 H 1.770817 1.772263 0.000000 14 H 3.044598 3.765428 2.564881 0.000000 15 H 2.496528 3.734161 3.123827 1.758201 0.000000 16 H 4.417894 4.959354 4.803036 3.069382 2.486687 17 H 4.846827 5.627877 4.889755 2.478529 2.513078 18 H 5.260097 5.318936 4.518368 2.647582 3.813371 19 H 6.018605 6.071975 5.682818 3.815298 4.326418 20 H 4.929481 4.472217 4.794609 4.033989 4.171722 21 H 5.617054 4.939196 4.899503 4.178935 4.979055 16 17 18 19 20 16 H 0.000000 17 H 1.761169 0.000000 18 H 3.068069 2.481766 0.000000 19 H 2.484001 2.530164 1.760172 0.000000 20 H 2.645876 3.815812 3.074484 2.483485 0.000000 21 H 3.814931 4.328719 2.492375 2.513603 1.762483 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367370 -1.530276 -0.061054 2 6 0 1.844704 -1.292739 0.292964 3 6 0 2.358019 0.008737 -0.335575 4 6 0 1.474715 1.196364 0.067356 5 6 0 -0.018311 0.989519 -0.281075 6 6 0 -0.492212 -0.331630 0.344325 7 17 0 -2.242506 -0.688414 -0.110743 8 1 0 -0.516550 -0.234339 1.435164 9 1 0 -0.101730 0.880952 -1.372593 10 6 0 -0.849882 2.200090 0.158014 11 1 0 -0.460071 3.116679 -0.299538 12 1 0 -1.898907 2.094477 -0.130735 13 1 0 -0.809622 2.328990 1.247444 14 1 0 1.566239 1.367440 1.150913 15 1 0 1.824056 2.116094 -0.418902 16 1 0 2.358576 -0.091703 -1.430600 17 1 0 3.397581 0.194072 -0.037575 18 1 0 1.957086 -1.240581 1.385769 19 1 0 2.443059 -2.149132 -0.041317 20 1 0 0.266217 -1.685465 -1.143163 21 1 0 -0.009755 -2.434821 0.428031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3780573 1.3361736 0.9117717 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52003 -10.24481 -10.19875 -10.19104 -10.18955 Alpha occ. eigenvalues -- -10.18853 -10.18680 -10.17467 -9.43645 -7.20002 Alpha occ. eigenvalues -- -7.19081 -7.19073 -0.86454 -0.80765 -0.77024 Alpha occ. eigenvalues -- -0.72811 -0.67644 -0.61143 -0.59158 -0.56402 Alpha occ. eigenvalues -- -0.47569 -0.45750 -0.45306 -0.43964 -0.42380 Alpha occ. eigenvalues -- -0.39547 -0.38633 -0.37453 -0.36347 -0.35789 Alpha occ. eigenvalues -- -0.34215 -0.32832 -0.31837 -0.31250 -0.28419 Alpha occ. eigenvalues -- -0.28136 Alpha virt. eigenvalues -- 0.02531 0.08983 0.10011 0.10785 0.12885 Alpha virt. eigenvalues -- 0.14764 0.15579 0.16187 0.16558 0.16775 Alpha virt. eigenvalues -- 0.17634 0.18370 0.18556 0.18999 0.20425 Alpha virt. eigenvalues -- 0.23976 0.25220 0.25424 0.25615 0.26683 Alpha virt. eigenvalues -- 0.27739 0.41352 0.45110 0.46623 0.48251 Alpha virt. eigenvalues -- 0.49767 0.51402 0.52696 0.53652 0.55748 Alpha virt. eigenvalues -- 0.56767 0.59199 0.62857 0.63977 0.64488 Alpha virt. eigenvalues -- 0.66217 0.68437 0.69355 0.73333 0.75794 Alpha virt. eigenvalues -- 0.77943 0.80296 0.82182 0.82519 0.85710 Alpha virt. eigenvalues -- 0.86210 0.87293 0.88412 0.89608 0.90460 Alpha virt. eigenvalues -- 0.91145 0.92090 0.92877 0.93609 0.94716 Alpha virt. eigenvalues -- 0.95690 0.96194 0.96572 0.99595 1.00419 Alpha virt. eigenvalues -- 1.05600 1.11279 1.13650 1.20466 1.21333 Alpha virt. eigenvalues -- 1.34241 1.37709 1.39980 1.40980 1.49342 Alpha virt. eigenvalues -- 1.54133 1.61496 1.69230 1.70408 1.72174 Alpha virt. eigenvalues -- 1.72876 1.80202 1.87580 1.88128 1.88570 Alpha virt. eigenvalues -- 1.89782 1.95367 1.97530 1.98266 2.00420 Alpha virt. eigenvalues -- 2.01780 2.06457 2.07923 2.12367 2.18470 Alpha virt. eigenvalues -- 2.22011 2.23267 2.29249 2.32040 2.36945 Alpha virt. eigenvalues -- 2.37484 2.39450 2.42230 2.44724 2.50866 Alpha virt. eigenvalues -- 2.61704 2.64085 2.70787 2.72202 2.77912 Alpha virt. eigenvalues -- 2.79148 4.10803 4.21943 4.22941 4.29331 Alpha virt. eigenvalues -- 4.34457 4.54218 4.54524 4.61240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066837 0.354571 -0.044767 -0.013145 -0.033442 0.352259 2 C 0.354571 5.021625 0.380471 -0.045150 -0.013063 -0.033391 3 C -0.044767 0.380471 4.999301 0.374405 -0.035611 -0.011832 4 C -0.013145 -0.045150 0.374405 5.051403 0.367259 -0.036312 5 C -0.033442 -0.013063 -0.035611 0.367259 4.944521 0.353824 6 C 0.352259 -0.033391 -0.011832 -0.036312 0.353824 5.169671 7 Cl -0.061630 0.005267 -0.000147 0.005035 -0.057176 0.237576 8 H -0.044482 -0.002388 -0.000347 -0.004426 -0.044556 0.361431 9 H -0.005065 -0.000631 -0.003123 -0.044439 0.374790 -0.051692 10 C 0.004445 0.000121 0.004227 -0.047741 0.378394 -0.046326 11 H -0.000127 -0.000004 0.000065 -0.003844 -0.030463 0.004986 12 H 0.000066 -0.000007 -0.000153 0.004410 -0.025830 -0.005243 13 H 0.000059 -0.000024 0.000051 -0.005927 -0.034255 -0.006724 14 H -0.000733 -0.004646 -0.040677 0.366257 -0.040051 -0.007489 15 H 0.000087 0.004761 -0.030324 0.368187 -0.032915 0.004943 16 H -0.004404 -0.040676 0.372824 -0.039803 -0.004996 -0.001063 17 H 0.004748 -0.032431 0.368074 -0.030972 0.004314 0.000233 18 H -0.039785 0.371772 -0.041058 -0.004506 -0.000977 -0.005206 19 H -0.031286 0.370684 -0.031092 0.004745 0.000167 0.004382 20 H 0.373716 -0.037519 -0.004379 -0.000688 -0.006661 -0.041851 21 H 0.372961 -0.031397 0.004678 0.000023 0.004550 -0.034197 7 8 9 10 11 12 1 C -0.061630 -0.044482 -0.005065 0.004445 -0.000127 0.000066 2 C 0.005267 -0.002388 -0.000631 0.000121 -0.000004 -0.000007 3 C -0.000147 -0.000347 -0.003123 0.004227 0.000065 -0.000153 4 C 0.005035 -0.004426 -0.044439 -0.047741 -0.003844 0.004410 5 C -0.057176 -0.044556 0.374790 0.378394 -0.030463 -0.025830 6 C 0.237576 0.361431 -0.051692 -0.046326 0.004986 -0.005243 7 Cl 17.032880 -0.048489 0.000658 -0.008780 0.000051 0.008432 8 H -0.048489 0.593468 0.006695 -0.005685 -0.000079 0.000021 9 H 0.000658 0.006695 0.616624 -0.042580 -0.003344 -0.002912 10 C -0.008780 -0.005685 -0.042580 5.111155 0.369085 0.371720 11 H 0.000051 -0.000079 -0.003344 0.369085 0.576303 -0.027957 12 H 0.008432 0.000021 -0.002912 0.371720 -0.027957 0.535554 13 H 0.000083 0.005421 0.005487 0.372134 -0.031508 -0.029191 14 H -0.000061 0.005099 0.006301 -0.004606 -0.000289 -0.000032 15 H -0.000146 -0.000140 -0.005207 -0.004080 0.004781 -0.000030 16 H -0.000049 0.000143 0.004781 0.000009 -0.000003 0.000002 17 H 0.000011 -0.000015 -0.000042 -0.000144 -0.000005 0.000002 18 H -0.000051 0.004534 0.000152 -0.000032 0.000000 0.000001 19 H -0.000158 -0.000100 -0.000030 0.000006 -0.000000 -0.000000 20 H 0.000312 0.005964 0.005333 -0.000025 0.000001 0.000002 21 H -0.000168 -0.004873 -0.000089 -0.000132 0.000002 -0.000000 13 14 15 16 17 18 1 C 0.000059 -0.000733 0.000087 -0.004404 0.004748 -0.039785 2 C -0.000024 -0.004646 0.004761 -0.040676 -0.032431 0.371772 3 C 0.000051 -0.040677 -0.030324 0.372824 0.368074 -0.041058 4 C -0.005927 0.366257 0.368187 -0.039803 -0.030972 -0.004506 5 C -0.034255 -0.040051 -0.032915 -0.004996 0.004314 -0.000977 6 C -0.006724 -0.007489 0.004943 -0.001063 0.000233 -0.005206 7 Cl 0.000083 -0.000061 -0.000146 -0.000049 0.000011 -0.000051 8 H 0.005421 0.005099 -0.000140 0.000143 -0.000015 0.004534 9 H 0.005487 0.006301 -0.005207 0.004781 -0.000042 0.000152 10 C 0.372134 -0.004606 -0.004080 0.000009 -0.000144 -0.000032 11 H -0.031508 -0.000289 0.004781 -0.000003 -0.000005 0.000000 12 H -0.029191 -0.000032 -0.000030 0.000002 0.000002 0.000001 13 H 0.580315 0.005266 -0.000353 0.000005 0.000001 -0.000006 14 H 0.005266 0.615108 -0.036399 0.005935 -0.004300 0.004996 15 H -0.000353 -0.036399 0.593774 -0.004139 -0.002239 -0.000056 16 H 0.000005 0.005935 -0.004139 0.607370 -0.036423 0.005939 17 H 0.000001 -0.004300 -0.002239 -0.036423 0.599363 -0.004333 18 H -0.000006 0.004996 -0.000056 0.005939 -0.004333 0.609110 19 H -0.000000 -0.000048 -0.000172 -0.004226 -0.002038 -0.035911 20 H 0.000006 0.000163 -0.000043 0.004765 -0.000032 0.005638 21 H 0.000000 -0.000031 0.000013 -0.000042 -0.000151 -0.003974 19 20 21 1 C -0.031286 0.373716 0.372961 2 C 0.370684 -0.037519 -0.031397 3 C -0.031092 -0.004379 0.004678 4 C 0.004745 -0.000688 0.000023 5 C 0.000167 -0.006661 0.004550 6 C 0.004382 -0.041851 -0.034197 7 Cl -0.000158 0.000312 -0.000168 8 H -0.000100 0.005964 -0.004873 9 H -0.000030 0.005333 -0.000089 10 C 0.000006 -0.000025 -0.000132 11 H -0.000000 0.000001 0.000002 12 H -0.000000 0.000002 -0.000000 13 H -0.000000 0.000006 0.000000 14 H -0.000048 0.000163 -0.000031 15 H -0.000172 -0.000043 0.000013 16 H -0.004226 0.004765 -0.000042 17 H -0.002038 -0.000032 -0.000151 18 H -0.035911 0.005638 -0.003974 19 H 0.590146 -0.004472 -0.002532 20 H -0.004472 0.583049 -0.034088 21 H -0.002532 -0.034088 0.575494 Mulliken charges: 1 1 C -0.250883 2 C -0.267944 3 C -0.260587 4 C -0.264771 5 C -0.067824 6 C -0.207978 7 Cl -0.113449 8 H 0.172803 9 H 0.138331 10 C -0.451166 11 H 0.142347 12 H 0.171145 13 H 0.139161 14 H 0.130238 15 H 0.139698 16 H 0.134050 17 H 0.136379 18 H 0.133753 19 H 0.141935 20 H 0.150809 21 H 0.153953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053880 2 C 0.007743 3 C 0.009841 4 C 0.005165 5 C 0.070507 6 C -0.035175 7 Cl -0.113449 10 C 0.001487 Electronic spatial extent (au): = 1308.8900 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4738 Y= 0.5126 Z= 0.3420 Tot= 2.5494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2967 YY= -57.3330 ZZ= -57.0137 XY= -1.8329 XZ= -0.3352 YZ= -0.4257 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4156 YY= 1.5481 ZZ= 1.8674 XY= -1.8329 XZ= -0.3352 YZ= -0.4257 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5456 YYY= -3.3739 ZZZ= 0.7190 XYY= 0.0362 XXY= 1.9438 XXZ= -0.9004 XZZ= -1.8269 YZZ= -0.8075 YYZ= -1.1949 XYZ= 0.2402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -988.5907 YYYY= -630.1021 ZZZZ= -127.0446 XXXY= 1.2231 XXXZ= 7.4474 YYYX= 4.4091 YYYZ= -5.2370 ZZZX= -0.3552 ZZZY= 1.1634 XXYY= -272.3381 XXZZ= -189.3594 YYZZ= -127.3204 XXYZ= 0.8992 YYXZ= -1.5992 ZZXY= 1.5535 N-N= 4.705017935094D+02 E-N=-2.669046195119D+03 KE= 7.306039880376D+02 B after Tr= 0.000337 -0.007324 0.000610 Rot= 0.999999 0.000980 0.000143 -0.000262 Ang= 0.12 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 Cl,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 C,5,B9,6,A8,1,D7,0 H,10,B10,5,A9,6,D8,0 H,10,B11,5,A10,6,D9,0 H,10,B12,5,A11,6,D10,0 H,4,B13,3,A12,2,D11,0 H,4,B14,3,A13,2,D12,0 H,3,B15,2,A14,1,D13,0 H,3,B16,2,A15,1,D14,0 H,2,B17,1,A16,6,D15,0 H,2,B18,1,A17,6,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.5376178 B2=1.53375156 B3=1.53396144 B4=1.54703477 B5=1.52969476 B6=1.84334202 B7=1.09543927 B8=1.10007101 B9=1.53290287 B10=1.09610284 B11=1.09315342 B12=1.09776788 B13=1.10079017 B14=1.09744695 B15=1.0996219 B16=1.09719701 B17=1.09980538 B18=1.09689601 B19=1.09785039 B20=1.09527517 A1=110.99545145 A2=110.89202415 A3=113.14452763 A4=110.96723567 A5=108.4500524 A6=110.24115244 A7=107.19339062 A8=113.27257854 A9=110.35841533 A10=111.63068345 A11=110.92232256 A12=109.3299448 A13=110.43609149 A14=109.31452545 A15=110.43420781 A16=109.5284981 A17=109.4713023 A18=109.71239317 A19=110.82971942 D1=54.94746644 D2=-55.68270586 D3=-55.28667092 D4=179.96526523 D5=-66.77827837 D6=61.91030036 D7=-178.16369107 D8=178.91676655 D9=-60.75701262 D10=59.71397586 D11=65.77552301 D12=-177.69092411 D13=-65.78296831 D14=177.2597037 D15=65.66319871 D16=-177.90571241 D17=64.81588588 D18=-177.29176933 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\C7H13Cl1\BESSELMAN\24-Jul-2 020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H13Cl S,S-1-chl oro-2-methylcyclohexane\\0,1\C,0.0012167601,0.0018751946,0.0024262429\ C,-0.0003534733,-0.0179590323,1.5399153141\C,1.4306672917,0.0061957178 ,2.0912681549\C,2.2110517571,1.2039611337,1.5350345814\C,2.2353847347, 1.2488066558,-0.0111586071\C,0.7893801639,1.2004737692,-0.5287290724\C l,0.7475061741,1.156111559,-2.3710613859\H,0.2762546919,2.1342832045,- 0.2743880013\H,2.7399862695,0.3397877073,-0.3706277607\C,3.0150180368, 2.4725760316,-0.5054779695\H,4.0308145123,2.4694317565,-0.093666044\H, 3.0893655343,2.4894788388,-1.5959692056\H,2.528822295,3.4030040595,-0. 184523606\H,1.7631464759,2.1367846482,1.9104811859\H,3.2453439135,1.19 11175774,1.9017287056\H,1.9435592721,-0.9257279823,1.8126495135\H,1.41 81509759,0.0409713534,3.1878424942\H,-0.5530907978,0.8543362105,1.9182 727311\H,-0.5390414069,-0.9056068786,1.8935782293\H,0.4617001613,-0.91 87249722,-0.3793143034\H,-1.0217434128,0.0329417491,-0.3877212214\\Ver sion=ES64L-G16RevC.01\State=1-A\HF=-734.7947093\RMSD=2.502e-09\RMSF=1. 237e-05\Dipole=0.0906326,-0.0687794,0.9965375\Quadrupole=1.5212134,1.2 568237,-2.7780371,0.0634537,-1.0103304,0.1985553\PG=C01 [X(C7H13Cl1)]\ \@ The archive entry for this job was punched. The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 18 minutes 19.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 33.4 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 08:55:31 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/509386/Gau-15310.chk" ---------------------------------------- C7H13Cl S,S-1-chloro-2-methylcyclohexane ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0012167601,0.0018751946,0.0024262429 C,0,-0.0003534733,-0.0179590323,1.5399153141 C,0,1.4306672917,0.0061957178,2.0912681549 C,0,2.2110517571,1.2039611337,1.5350345814 C,0,2.2353847347,1.2488066558,-0.0111586071 C,0,0.7893801639,1.2004737692,-0.5287290724 Cl,0,0.7475061741,1.156111559,-2.3710613859 H,0,0.2762546919,2.1342832045,-0.2743880013 H,0,2.7399862695,0.3397877073,-0.3706277607 C,0,3.0150180368,2.4725760316,-0.5054779695 H,0,4.0308145123,2.4694317565,-0.093666044 H,0,3.0893655343,2.4894788388,-1.5959692056 H,0,2.528822295,3.4030040595,-0.184523606 H,0,1.7631464759,2.1367846482,1.9104811859 H,0,3.2453439135,1.1911175774,1.9017287056 H,0,1.9435592721,-0.9257279823,1.8126495135 H,0,1.4181509759,0.0409713534,3.1878424942 H,0,-0.5530907978,0.8543362105,1.9182727311 H,0,-0.5390414069,-0.9056068786,1.8935782293 H,0,0.4617001613,-0.9187249722,-0.3793143034 H,0,-1.0217434128,0.0329417491,-0.3877212214 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5376 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5297 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0979 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0953 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5338 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.0998 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.0969 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.534 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0996 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0972 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.547 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.1008 calculate D2E/DX2 analytically ! ! R13 R(4,15) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5366 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.1001 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.5329 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.8433 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0954 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0961 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.0932 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.0978 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.9672 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.7124 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 110.8297 calculate D2E/DX2 analytically ! ! A4 A(6,1,20) 108.6748 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 109.5915 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.9581 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.9955 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 109.5285 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 109.4713 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 109.4361 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 110.7964 calculate D2E/DX2 analytically ! ! A12 A(18,2,19) 106.5049 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.892 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 109.3145 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 110.4342 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 109.4257 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 110.0879 calculate D2E/DX2 analytically ! ! A18 A(16,3,17) 106.5837 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.1445 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 109.3299 calculate D2E/DX2 analytically ! ! A21 A(3,4,15) 110.4361 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 108.8275 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 108.6307 calculate D2E/DX2 analytically ! ! A24 A(14,4,15) 106.2264 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 108.7193 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 108.0503 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 110.6978 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 107.1934 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 113.2726 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 108.7245 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 113.1135 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 108.4501 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 110.2412 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 111.0251 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 109.6202 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 104.0004 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 110.3584 calculate D2E/DX2 analytically ! ! A38 A(5,10,12) 111.6307 calculate D2E/DX2 analytically ! ! A39 A(5,10,13) 110.9223 calculate D2E/DX2 analytically ! ! A40 A(11,10,12) 108.1681 calculate D2E/DX2 analytically ! ! A41 A(11,10,13) 107.6398 calculate D2E/DX2 analytically ! ! A42 A(12,10,13) 107.9794 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.2867 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,18) 65.6632 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) -177.9057 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 64.8159 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,18) -174.2342 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) -57.8032 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -177.2918 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,18) -56.3419 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,19) 60.0892 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 56.3493 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 179.9653 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -66.7783 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) -64.3687 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) 59.2473 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,8) 172.5038 calculate D2E/DX2 analytically ! ! D16 D(21,1,6,5) 179.0736 calculate D2E/DX2 analytically ! ! D17 D(21,1,6,7) -57.3104 calculate D2E/DX2 analytically ! ! D18 D(21,1,6,8) 55.9461 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.9475 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,16) -65.783 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,17) 177.2597 calculate D2E/DX2 analytically ! ! D22 D(18,2,3,4) -66.0569 calculate D2E/DX2 analytically ! ! D23 D(18,2,3,16) 173.2127 calculate D2E/DX2 analytically ! ! D24 D(18,2,3,17) 56.2554 calculate D2E/DX2 analytically ! ! D25 D(19,2,3,4) 176.796 calculate D2E/DX2 analytically ! ! D26 D(19,2,3,16) 56.0656 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,17) -60.8917 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -55.6827 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,14) 65.7755 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,15) -177.6909 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 64.9819 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,14) -173.5599 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,15) -57.0263 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,5) -178.1963 calculate D2E/DX2 analytically ! ! D35 D(17,3,4,14) -56.738 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,15) 59.7955 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 54.3716 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -61.649 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) 179.4001 calculate D2E/DX2 analytically ! ! D40 D(14,4,5,6) -67.3692 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,9) 176.6103 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,10) 57.6594 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,6) 177.3848 calculate D2E/DX2 analytically ! ! D44 D(15,4,5,9) 61.3642 calculate D2E/DX2 analytically ! ! D45 D(15,4,5,10) -57.5866 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -54.6611 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -176.8489 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 68.8092 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 61.9103 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -60.2775 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -174.6193 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) -178.1637 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) 59.6485 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) -54.6933 calculate D2E/DX2 analytically ! ! D55 D(4,5,10,11) 56.5075 calculate D2E/DX2 analytically ! ! D56 D(4,5,10,12) 176.8337 calculate D2E/DX2 analytically ! ! D57 D(4,5,10,13) -62.6953 calculate D2E/DX2 analytically ! ! D58 D(6,5,10,11) 178.9168 calculate D2E/DX2 analytically ! ! D59 D(6,5,10,12) -60.757 calculate D2E/DX2 analytically ! ! D60 D(6,5,10,13) 59.714 calculate D2E/DX2 analytically ! ! D61 D(9,5,10,11) -62.0349 calculate D2E/DX2 analytically ! ! D62 D(9,5,10,12) 58.2913 calculate D2E/DX2 analytically ! ! D63 D(9,5,10,13) 178.7623 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001217 0.001875 0.002426 2 6 0 -0.000353 -0.017959 1.539915 3 6 0 1.430667 0.006196 2.091268 4 6 0 2.211052 1.203961 1.535035 5 6 0 2.235385 1.248807 -0.011159 6 6 0 0.789380 1.200474 -0.528729 7 17 0 0.747506 1.156112 -2.371061 8 1 0 0.276255 2.134283 -0.274388 9 1 0 2.739986 0.339788 -0.370628 10 6 0 3.015018 2.472576 -0.505478 11 1 0 4.030815 2.469432 -0.093666 12 1 0 3.089366 2.489479 -1.595969 13 1 0 2.528822 3.403004 -0.184524 14 1 0 1.763146 2.136785 1.910481 15 1 0 3.245344 1.191118 1.901729 16 1 0 1.943559 -0.925728 1.812650 17 1 0 1.418151 0.040971 3.187842 18 1 0 -0.553091 0.854336 1.918273 19 1 0 -0.539041 -0.905607 1.893578 20 1 0 0.461700 -0.918725 -0.379314 21 1 0 -1.021743 0.032942 -0.387721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537618 0.000000 3 C 2.531128 1.533752 0.000000 4 C 2.945721 2.526544 1.533961 0.000000 5 C 2.558619 3.001508 2.571352 1.547035 0.000000 6 C 1.529695 2.527360 2.949904 2.506049 1.536602 7 Cl 2.742746 4.151322 4.658476 4.171551 2.791329 8 H 2.167818 2.828490 3.384930 2.807659 2.165998 9 H 2.784639 3.359705 2.808297 2.158267 1.100071 10 C 3.930054 4.413487 3.916158 2.533661 1.532903 11 H 4.726069 5.010590 4.195502 2.750567 2.172625 12 H 4.275477 5.066298 4.744860 3.496738 2.186361 13 H 4.241629 4.590578 4.233613 2.809564 2.180992 14 H 3.361980 2.808945 2.163940 1.100790 2.168920 15 H 3.942843 3.482431 2.175550 1.097447 2.163905 16 H 2.812481 2.162689 1.099622 2.164301 2.853075 17 H 3.486561 2.175153 1.097197 2.170947 3.515728 18 H 2.168966 1.099805 2.164386 2.812400 3.413782 19 H 2.166070 1.096896 2.179499 3.484515 3.995868 20 H 1.097850 2.169865 2.810365 3.351232 2.824834 21 H 1.095275 2.182112 3.487180 3.939447 3.497000 6 7 8 9 10 6 C 0.000000 7 Cl 1.843342 0.000000 8 H 1.095439 2.361130 0.000000 9 H 2.137906 2.939064 3.049500 0.000000 10 C 2.563640 3.217933 2.769236 2.154672 0.000000 11 H 3.508052 4.206121 3.773818 2.505659 1.096103 12 H 2.844375 2.804094 3.128312 2.498940 1.093153 13 H 2.827592 3.605906 2.586849 3.076121 1.097768 14 H 2.788305 4.508309 2.642822 3.063800 2.741678 15 H 3.455282 4.949460 3.800071 2.478659 2.736755 16 H 3.366737 4.823695 4.061933 2.646229 4.250907 17 H 3.943692 5.709178 4.203917 3.807788 4.701415 18 H 2.812447 4.492328 2.670925 4.043289 4.607024 19 H 3.473881 4.908466 3.821743 4.174884 5.458840 20 H 2.149582 2.890275 3.060434 2.602790 4.246913 21 H 2.159440 2.885376 2.472505 3.774262 4.718170 11 12 13 14 15 11 H 0.000000 12 H 1.773032 0.000000 13 H 1.770817 1.772263 0.000000 14 H 3.044598 3.765428 2.564881 0.000000 15 H 2.496528 3.734161 3.123827 1.758201 0.000000 16 H 4.417894 4.959354 4.803036 3.069382 2.486687 17 H 4.846827 5.627877 4.889755 2.478529 2.513078 18 H 5.260097 5.318936 4.518368 2.647582 3.813371 19 H 6.018605 6.071975 5.682818 3.815298 4.326418 20 H 4.929481 4.472217 4.794609 4.033989 4.171722 21 H 5.617054 4.939196 4.899503 4.178935 4.979055 16 17 18 19 20 16 H 0.000000 17 H 1.761169 0.000000 18 H 3.068069 2.481766 0.000000 19 H 2.484001 2.530164 1.760172 0.000000 20 H 2.645876 3.815812 3.074484 2.483485 0.000000 21 H 3.814931 4.328719 2.492375 2.513603 1.762483 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367370 -1.530276 -0.061054 2 6 0 1.844704 -1.292739 0.292964 3 6 0 2.358019 0.008737 -0.335575 4 6 0 1.474715 1.196364 0.067356 5 6 0 -0.018311 0.989519 -0.281075 6 6 0 -0.492212 -0.331630 0.344325 7 17 0 -2.242506 -0.688414 -0.110743 8 1 0 -0.516550 -0.234339 1.435164 9 1 0 -0.101730 0.880952 -1.372593 10 6 0 -0.849882 2.200090 0.158014 11 1 0 -0.460071 3.116679 -0.299538 12 1 0 -1.898907 2.094477 -0.130735 13 1 0 -0.809622 2.328990 1.247444 14 1 0 1.566239 1.367440 1.150913 15 1 0 1.824056 2.116094 -0.418902 16 1 0 2.358576 -0.091703 -1.430600 17 1 0 3.397581 0.194072 -0.037575 18 1 0 1.957086 -1.240581 1.385769 19 1 0 2.443059 -2.149132 -0.041317 20 1 0 0.266217 -1.685465 -1.143163 21 1 0 -0.009755 -2.434821 0.428031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3780573 1.3361736 0.9117717 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.5017935094 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509386/Gau-15310.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) = -734.794709309 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0057 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 150 NOA= 36 NOB= 36 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=75836811. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.22D-15 1.52D-09 XBig12= 6.24D+01 2.91D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.22D-15 1.52D-09 XBig12= 3.80D+00 5.28D-01. 63 vectors produced by pass 2 Test12= 6.22D-15 1.52D-09 XBig12= 8.74D-02 4.00D-02. 63 vectors produced by pass 3 Test12= 6.22D-15 1.52D-09 XBig12= 1.65D-04 1.45D-03. 63 vectors produced by pass 4 Test12= 6.22D-15 1.52D-09 XBig12= 1.48D-07 4.01D-05. 26 vectors produced by pass 5 Test12= 6.22D-15 1.52D-09 XBig12= 8.74D-11 9.43D-07. 3 vectors produced by pass 6 Test12= 6.22D-15 1.52D-09 XBig12= 5.54D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 344 with 66 vectors. Isotropic polarizability for W= 0.000000 81.71 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52003 -10.24481 -10.19875 -10.19104 -10.18955 Alpha occ. eigenvalues -- -10.18853 -10.18680 -10.17467 -9.43645 -7.20002 Alpha occ. eigenvalues -- -7.19081 -7.19073 -0.86454 -0.80765 -0.77024 Alpha occ. eigenvalues -- -0.72811 -0.67644 -0.61143 -0.59158 -0.56402 Alpha occ. eigenvalues -- -0.47569 -0.45750 -0.45306 -0.43964 -0.42380 Alpha occ. eigenvalues -- -0.39547 -0.38633 -0.37453 -0.36347 -0.35789 Alpha occ. eigenvalues -- -0.34215 -0.32832 -0.31837 -0.31250 -0.28419 Alpha occ. eigenvalues -- -0.28136 Alpha virt. eigenvalues -- 0.02531 0.08983 0.10011 0.10785 0.12885 Alpha virt. eigenvalues -- 0.14764 0.15579 0.16187 0.16558 0.16775 Alpha virt. eigenvalues -- 0.17634 0.18370 0.18556 0.18999 0.20425 Alpha virt. eigenvalues -- 0.23976 0.25220 0.25424 0.25615 0.26683 Alpha virt. eigenvalues -- 0.27739 0.41352 0.45110 0.46623 0.48251 Alpha virt. eigenvalues -- 0.49767 0.51402 0.52696 0.53652 0.55748 Alpha virt. eigenvalues -- 0.56767 0.59199 0.62857 0.63977 0.64488 Alpha virt. eigenvalues -- 0.66217 0.68437 0.69355 0.73333 0.75794 Alpha virt. eigenvalues -- 0.77943 0.80296 0.82182 0.82519 0.85710 Alpha virt. eigenvalues -- 0.86210 0.87293 0.88412 0.89608 0.90460 Alpha virt. eigenvalues -- 0.91145 0.92090 0.92877 0.93609 0.94716 Alpha virt. eigenvalues -- 0.95690 0.96194 0.96572 0.99595 1.00419 Alpha virt. eigenvalues -- 1.05600 1.11279 1.13650 1.20466 1.21333 Alpha virt. eigenvalues -- 1.34241 1.37709 1.39980 1.40980 1.49342 Alpha virt. eigenvalues -- 1.54133 1.61496 1.69230 1.70408 1.72174 Alpha virt. eigenvalues -- 1.72876 1.80202 1.87580 1.88128 1.88570 Alpha virt. eigenvalues -- 1.89782 1.95367 1.97530 1.98266 2.00420 Alpha virt. eigenvalues -- 2.01780 2.06457 2.07923 2.12367 2.18470 Alpha virt. eigenvalues -- 2.22011 2.23267 2.29249 2.32040 2.36945 Alpha virt. eigenvalues -- 2.37484 2.39450 2.42230 2.44724 2.50866 Alpha virt. eigenvalues -- 2.61704 2.64085 2.70787 2.72202 2.77912 Alpha virt. eigenvalues -- 2.79148 4.10803 4.21943 4.22941 4.29331 Alpha virt. eigenvalues -- 4.34457 4.54218 4.54524 4.61240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066837 0.354571 -0.044767 -0.013145 -0.033442 0.352259 2 C 0.354571 5.021625 0.380471 -0.045150 -0.013063 -0.033391 3 C -0.044767 0.380471 4.999301 0.374405 -0.035611 -0.011832 4 C -0.013145 -0.045150 0.374405 5.051403 0.367259 -0.036312 5 C -0.033442 -0.013063 -0.035611 0.367259 4.944521 0.353824 6 C 0.352259 -0.033391 -0.011832 -0.036312 0.353824 5.169670 7 Cl -0.061630 0.005267 -0.000147 0.005035 -0.057176 0.237576 8 H -0.044482 -0.002388 -0.000347 -0.004426 -0.044556 0.361431 9 H -0.005065 -0.000631 -0.003123 -0.044439 0.374790 -0.051692 10 C 0.004445 0.000121 0.004227 -0.047741 0.378394 -0.046327 11 H -0.000127 -0.000004 0.000065 -0.003844 -0.030463 0.004986 12 H 0.000066 -0.000007 -0.000153 0.004410 -0.025830 -0.005243 13 H 0.000059 -0.000024 0.000051 -0.005927 -0.034255 -0.006724 14 H -0.000733 -0.004646 -0.040677 0.366257 -0.040051 -0.007489 15 H 0.000087 0.004761 -0.030324 0.368187 -0.032915 0.004943 16 H -0.004404 -0.040676 0.372824 -0.039803 -0.004996 -0.001063 17 H 0.004748 -0.032431 0.368074 -0.030972 0.004314 0.000233 18 H -0.039785 0.371772 -0.041058 -0.004506 -0.000977 -0.005206 19 H -0.031286 0.370684 -0.031092 0.004745 0.000167 0.004382 20 H 0.373716 -0.037519 -0.004379 -0.000688 -0.006661 -0.041851 21 H 0.372961 -0.031397 0.004678 0.000023 0.004550 -0.034197 7 8 9 10 11 12 1 C -0.061630 -0.044482 -0.005065 0.004445 -0.000127 0.000066 2 C 0.005267 -0.002388 -0.000631 0.000121 -0.000004 -0.000007 3 C -0.000147 -0.000347 -0.003123 0.004227 0.000065 -0.000153 4 C 0.005035 -0.004426 -0.044439 -0.047741 -0.003844 0.004410 5 C -0.057176 -0.044556 0.374790 0.378394 -0.030463 -0.025830 6 C 0.237576 0.361431 -0.051692 -0.046327 0.004986 -0.005243 7 Cl 17.032880 -0.048489 0.000658 -0.008780 0.000051 0.008432 8 H -0.048489 0.593468 0.006695 -0.005685 -0.000079 0.000021 9 H 0.000658 0.006695 0.616624 -0.042580 -0.003344 -0.002912 10 C -0.008780 -0.005685 -0.042580 5.111155 0.369085 0.371720 11 H 0.000051 -0.000079 -0.003344 0.369085 0.576303 -0.027957 12 H 0.008432 0.000021 -0.002912 0.371720 -0.027957 0.535554 13 H 0.000083 0.005421 0.005487 0.372134 -0.031508 -0.029191 14 H -0.000061 0.005099 0.006301 -0.004606 -0.000289 -0.000032 15 H -0.000146 -0.000140 -0.005207 -0.004080 0.004781 -0.000030 16 H -0.000049 0.000143 0.004781 0.000009 -0.000003 0.000002 17 H 0.000011 -0.000015 -0.000042 -0.000144 -0.000005 0.000002 18 H -0.000051 0.004534 0.000152 -0.000032 0.000000 0.000001 19 H -0.000158 -0.000100 -0.000030 0.000006 -0.000000 -0.000000 20 H 0.000312 0.005964 0.005333 -0.000025 0.000001 0.000002 21 H -0.000168 -0.004873 -0.000089 -0.000132 0.000002 -0.000000 13 14 15 16 17 18 1 C 0.000059 -0.000733 0.000087 -0.004404 0.004748 -0.039785 2 C -0.000024 -0.004646 0.004761 -0.040676 -0.032431 0.371772 3 C 0.000051 -0.040677 -0.030324 0.372824 0.368074 -0.041058 4 C -0.005927 0.366257 0.368187 -0.039803 -0.030972 -0.004506 5 C -0.034255 -0.040051 -0.032915 -0.004996 0.004314 -0.000977 6 C -0.006724 -0.007489 0.004943 -0.001063 0.000233 -0.005206 7 Cl 0.000083 -0.000061 -0.000146 -0.000049 0.000011 -0.000051 8 H 0.005421 0.005099 -0.000140 0.000143 -0.000015 0.004534 9 H 0.005487 0.006301 -0.005207 0.004781 -0.000042 0.000152 10 C 0.372134 -0.004606 -0.004080 0.000009 -0.000144 -0.000032 11 H -0.031508 -0.000289 0.004781 -0.000003 -0.000005 0.000000 12 H -0.029191 -0.000032 -0.000030 0.000002 0.000002 0.000001 13 H 0.580315 0.005266 -0.000353 0.000005 0.000001 -0.000006 14 H 0.005266 0.615108 -0.036399 0.005935 -0.004300 0.004996 15 H -0.000353 -0.036399 0.593774 -0.004139 -0.002239 -0.000056 16 H 0.000005 0.005935 -0.004139 0.607370 -0.036423 0.005939 17 H 0.000001 -0.004300 -0.002239 -0.036423 0.599363 -0.004333 18 H -0.000006 0.004996 -0.000056 0.005939 -0.004333 0.609110 19 H -0.000000 -0.000048 -0.000172 -0.004226 -0.002038 -0.035911 20 H 0.000006 0.000163 -0.000043 0.004765 -0.000032 0.005638 21 H 0.000000 -0.000031 0.000013 -0.000042 -0.000151 -0.003974 19 20 21 1 C -0.031286 0.373716 0.372961 2 C 0.370684 -0.037519 -0.031397 3 C -0.031092 -0.004379 0.004678 4 C 0.004745 -0.000688 0.000023 5 C 0.000167 -0.006661 0.004550 6 C 0.004382 -0.041851 -0.034197 7 Cl -0.000158 0.000312 -0.000168 8 H -0.000100 0.005964 -0.004873 9 H -0.000030 0.005333 -0.000089 10 C 0.000006 -0.000025 -0.000132 11 H -0.000000 0.000001 0.000002 12 H -0.000000 0.000002 -0.000000 13 H -0.000000 0.000006 0.000000 14 H -0.000048 0.000163 -0.000031 15 H -0.000172 -0.000043 0.000013 16 H -0.004226 0.004765 -0.000042 17 H -0.002038 -0.000032 -0.000151 18 H -0.035911 0.005638 -0.003974 19 H 0.590146 -0.004472 -0.002532 20 H -0.004472 0.583049 -0.034088 21 H -0.002532 -0.034088 0.575494 Mulliken charges: 1 1 C -0.250883 2 C -0.267944 3 C -0.260587 4 C -0.264771 5 C -0.067824 6 C -0.207978 7 Cl -0.113449 8 H 0.172803 9 H 0.138331 10 C -0.451166 11 H 0.142347 12 H 0.171145 13 H 0.139161 14 H 0.130238 15 H 0.139698 16 H 0.134050 17 H 0.136379 18 H 0.133753 19 H 0.141935 20 H 0.150809 21 H 0.153953 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053880 2 C 0.007743 3 C 0.009842 4 C 0.005165 5 C 0.070507 6 C -0.035175 7 Cl -0.113449 10 C 0.001487 APT charges: 1 1 C 0.039333 2 C 0.126876 3 C 0.112923 4 C 0.111194 5 C 0.041979 6 C 0.464001 7 Cl -0.428057 8 H -0.060774 9 H -0.049256 10 C 0.059178 11 H -0.026639 12 H 0.002423 13 H -0.023325 14 H -0.043514 15 H -0.057355 16 H -0.047291 17 H -0.058572 18 H -0.046235 19 H -0.058327 20 H -0.024120 21 H -0.034440 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019227 2 C 0.022313 3 C 0.007060 4 C 0.010324 5 C -0.007277 6 C 0.403227 7 Cl -0.428057 10 C 0.011637 Electronic spatial extent (au): = 1308.8900 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4738 Y= 0.5126 Z= 0.3420 Tot= 2.5494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2967 YY= -57.3330 ZZ= -57.0136 XY= -1.8329 XZ= -0.3352 YZ= -0.4257 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4156 YY= 1.5481 ZZ= 1.8674 XY= -1.8329 XZ= -0.3352 YZ= -0.4257 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5456 YYY= -3.3739 ZZZ= 0.7190 XYY= 0.0362 XXY= 1.9438 XXZ= -0.9004 XZZ= -1.8269 YZZ= -0.8075 YYZ= -1.1949 XYZ= 0.2402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -988.5906 YYYY= -630.1021 ZZZZ= -127.0446 XXXY= 1.2231 XXXZ= 7.4474 YYYX= 4.4091 YYYZ= -5.2370 ZZZX= -0.3552 ZZZY= 1.1634 XXYY= -272.3381 XXZZ= -189.3594 YYZZ= -127.3204 XXYZ= 0.8992 YYXZ= -1.5992 ZZXY= 1.5535 N-N= 4.705017935094D+02 E-N=-2.669046199274D+03 KE= 7.306039894112D+02 Exact polarizability: 95.547 1.024 81.996 1.478 0.133 67.591 Approx polarizability: 126.584 4.873 106.226 4.479 0.834 106.322 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 --- -0.0032 -0.0021 0.0020 1.8218 5.8712 8.9495 Low frequencies --- 104.6787 179.8299 212.6025 Diagonal vibrational polarizability: 6.4708162 1.9801006 2.1983036 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 -- 104.6776 179.8298 212.6025 Red. masses -- 2.9974 2.2496 1.4190 Frc consts -- 0.0194 0.0429 0.0378 IR Inten -- 0.4971 0.2964 0.3183 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.17 -0.02 -0.01 0.15 -0.02 0.04 -0.03 2 6 -0.01 -0.05 -0.09 0.05 -0.02 -0.12 -0.02 -0.01 -0.01 3 6 0.05 0.04 0.13 -0.05 0.03 -0.10 0.01 -0.00 0.03 4 6 -0.01 -0.01 0.15 -0.00 -0.03 0.15 0.00 -0.01 0.02 5 6 0.03 -0.01 -0.04 0.02 -0.00 0.07 -0.01 0.03 0.01 6 6 0.03 -0.01 -0.05 -0.01 0.02 0.10 -0.02 0.03 0.01 7 17 -0.02 0.02 0.12 0.02 0.01 -0.04 -0.01 -0.07 -0.00 8 1 0.13 -0.05 -0.05 -0.09 0.05 0.09 -0.03 0.01 0.01 9 1 0.17 -0.05 -0.05 0.11 -0.07 0.07 -0.02 0.02 0.01 10 6 -0.04 -0.01 -0.20 -0.02 0.03 -0.10 0.08 0.09 -0.01 11 1 0.03 -0.02 -0.17 -0.00 -0.02 -0.18 -0.18 -0.02 -0.46 12 1 0.01 -0.02 -0.37 -0.00 -0.02 -0.16 -0.04 -0.07 0.45 13 1 -0.22 0.03 -0.20 -0.10 0.15 -0.11 0.53 0.44 -0.07 14 1 -0.15 -0.09 0.17 -0.00 -0.24 0.19 -0.02 -0.02 0.03 15 1 0.03 0.04 0.26 0.00 0.06 0.33 0.02 0.00 0.05 16 1 0.19 0.18 0.12 -0.24 0.14 -0.11 0.05 0.02 0.02 17 1 0.01 0.02 0.29 -0.00 -0.01 -0.26 -0.00 -0.01 0.07 18 1 -0.05 -0.22 -0.08 0.27 -0.11 -0.14 -0.03 -0.04 -0.01 19 1 0.00 -0.00 -0.20 -0.03 -0.00 -0.31 -0.04 -0.01 -0.04 20 1 0.02 0.14 -0.19 -0.18 -0.14 0.18 -0.02 0.09 -0.04 21 1 -0.02 -0.04 -0.28 0.04 0.04 0.30 -0.04 0.02 -0.08 4 5 6 A A A Frequencies -- 241.8447 308.7083 325.1841 Red. masses -- 2.1868 4.7517 1.6892 Frc consts -- 0.0754 0.2668 0.1052 IR Inten -- 1.6268 4.1754 0.0702 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.00 -0.11 0.04 -0.05 0.04 -0.00 -0.08 2 6 0.04 0.00 0.00 -0.15 -0.14 0.00 -0.03 0.07 0.11 3 6 0.01 0.02 0.01 -0.13 -0.13 0.04 -0.08 -0.03 -0.11 4 6 -0.02 0.01 -0.01 -0.01 0.03 -0.04 0.02 -0.03 0.09 5 6 -0.01 -0.08 0.02 -0.03 0.11 0.03 0.03 0.01 0.03 6 6 0.03 -0.08 0.02 0.06 0.10 0.04 0.02 -0.03 -0.05 7 17 0.01 0.13 -0.01 0.24 -0.01 0.00 0.01 0.00 0.02 8 1 0.04 -0.10 0.03 0.13 0.09 0.05 0.05 -0.08 -0.05 9 1 -0.02 -0.12 0.02 -0.06 0.09 0.03 0.10 0.05 0.02 10 6 -0.10 -0.14 -0.00 -0.20 0.03 -0.00 -0.01 0.00 -0.03 11 1 -0.46 -0.18 -0.38 -0.37 0.08 -0.05 -0.04 -0.01 -0.09 12 1 -0.18 -0.44 0.39 -0.18 -0.18 -0.01 -0.00 -0.06 -0.02 13 1 0.27 0.15 -0.05 -0.24 0.08 -0.01 -0.01 0.08 -0.04 14 1 -0.02 0.05 -0.02 0.06 0.16 -0.07 0.03 -0.24 0.12 15 1 -0.06 0.01 -0.05 0.10 -0.08 -0.18 0.04 0.04 0.25 16 1 0.05 0.02 0.01 -0.14 -0.16 0.04 -0.39 -0.10 -0.10 17 1 0.00 0.05 0.04 -0.11 -0.18 0.01 0.01 -0.05 -0.40 18 1 0.03 -0.00 0.00 -0.15 -0.23 0.01 -0.20 0.34 0.12 19 1 0.08 0.03 0.00 -0.17 -0.13 -0.07 0.06 0.02 0.40 20 1 0.04 -0.05 -0.00 -0.12 0.18 -0.07 0.18 0.08 -0.11 21 1 0.08 -0.08 -0.01 -0.27 0.05 -0.15 -0.01 -0.04 -0.19 7 8 9 A A A Frequencies -- 342.7003 383.9272 430.9092 Red. masses -- 2.1269 3.1850 3.6141 Frc consts -- 0.1472 0.2766 0.3954 IR Inten -- 0.3447 3.0556 0.6806 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.07 -0.04 0.11 0.02 0.18 0.10 0.01 2 6 -0.01 0.02 -0.00 -0.01 0.01 -0.01 0.22 -0.13 0.07 3 6 0.02 0.00 -0.02 0.14 -0.06 -0.04 0.06 -0.13 -0.02 4 6 0.02 0.02 -0.06 0.22 0.03 0.00 -0.08 -0.17 -0.03 5 6 -0.02 -0.08 0.18 0.14 0.07 0.05 -0.14 0.07 -0.01 6 6 -0.03 -0.08 0.19 -0.00 0.10 0.02 0.00 0.06 0.01 7 17 -0.00 0.00 -0.03 -0.11 -0.05 -0.01 -0.05 0.02 -0.01 8 1 -0.07 -0.23 0.20 -0.10 0.10 0.02 -0.04 0.06 0.01 9 1 -0.09 -0.22 0.20 0.19 0.07 0.05 -0.22 0.09 -0.00 10 6 0.02 0.04 -0.06 -0.13 -0.10 0.00 -0.13 0.13 0.01 11 1 0.22 -0.07 -0.11 -0.43 0.02 -0.00 -0.12 0.12 0.00 12 1 0.07 0.13 -0.26 -0.08 -0.47 -0.04 -0.12 0.12 -0.01 13 1 -0.18 0.19 -0.07 -0.24 -0.08 0.00 -0.16 0.14 0.01 14 1 0.21 0.24 -0.11 0.33 0.06 -0.01 -0.11 -0.27 -0.01 15 1 -0.11 -0.06 -0.30 0.22 -0.00 -0.06 0.02 -0.14 0.09 16 1 0.02 -0.03 -0.01 0.12 -0.06 -0.04 0.03 -0.22 -0.01 17 1 0.02 0.01 -0.02 0.16 -0.17 -0.05 0.04 0.10 -0.08 18 1 -0.06 0.03 0.00 0.01 0.03 -0.02 0.33 -0.20 0.06 19 1 0.00 0.02 0.03 -0.11 -0.07 0.01 0.11 -0.16 -0.06 20 1 0.04 0.34 -0.12 -0.06 0.15 0.01 0.32 0.28 -0.03 21 1 0.04 -0.12 -0.33 -0.05 0.10 -0.01 0.06 0.04 -0.21 10 11 12 A A A Frequencies -- 464.3083 540.8878 728.1879 Red. masses -- 2.7255 1.8097 3.1181 Frc consts -- 0.3462 0.3119 0.9742 IR Inten -- 3.1630 1.7666 38.0473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.19 0.01 -0.03 -0.09 -0.01 0.01 -0.10 -0.01 2 6 -0.05 0.10 -0.02 -0.04 0.06 -0.05 -0.03 -0.05 -0.02 3 6 0.09 0.01 -0.05 0.13 -0.01 -0.05 -0.06 0.01 -0.03 4 6 -0.06 -0.14 -0.01 0.02 -0.07 -0.02 -0.03 0.05 -0.05 5 6 -0.04 -0.10 -0.08 -0.05 0.03 0.06 0.03 0.06 -0.08 6 6 -0.08 0.07 0.10 -0.03 -0.05 -0.03 0.29 0.04 0.22 7 17 0.06 0.01 -0.00 0.03 0.01 0.01 -0.07 -0.02 -0.04 8 1 -0.07 0.18 0.09 0.02 -0.12 -0.02 0.27 0.08 0.22 9 1 -0.09 -0.19 -0.07 -0.10 0.09 0.06 -0.11 -0.14 -0.05 10 6 0.05 -0.13 0.00 -0.08 0.11 0.01 -0.01 0.03 -0.01 11 1 0.04 -0.08 0.10 -0.05 0.06 -0.06 -0.05 0.10 0.10 12 1 0.03 -0.07 0.07 -0.06 0.09 -0.06 -0.02 0.01 0.04 13 1 0.12 -0.28 0.02 -0.17 0.22 0.00 0.04 -0.11 0.01 14 1 -0.20 -0.41 0.05 0.06 -0.23 0.00 -0.23 -0.29 0.03 15 1 -0.08 0.02 0.28 0.01 0.01 0.13 0.15 0.17 0.32 16 1 0.26 0.02 -0.05 0.45 0.04 -0.05 0.20 0.04 -0.03 17 1 0.03 0.05 0.14 0.03 -0.02 0.29 -0.13 -0.00 0.23 18 1 -0.07 0.20 -0.02 -0.21 0.32 -0.04 -0.20 0.17 -0.01 19 1 -0.15 -0.02 0.10 0.02 -0.03 0.28 0.15 -0.01 0.23 20 1 -0.09 0.37 -0.01 -0.14 -0.33 0.04 -0.12 0.14 -0.03 21 1 -0.03 0.09 -0.14 0.07 0.00 0.24 -0.06 -0.13 -0.12 13 14 15 A A A Frequencies -- 791.4049 840.2214 873.3415 Red. masses -- 2.3004 1.6161 2.1228 Frc consts -- 0.8489 0.6722 0.9540 IR Inten -- 11.7266 0.8911 6.2803 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.11 -0.05 -0.03 0.01 -0.05 0.07 0.08 -0.01 2 6 0.01 0.02 -0.06 0.05 -0.06 -0.03 -0.11 0.16 -0.02 3 6 -0.08 -0.04 0.03 0.12 -0.01 0.02 -0.02 -0.06 0.09 4 6 -0.10 -0.12 0.02 0.01 0.04 0.09 0.09 -0.04 -0.01 5 6 0.01 -0.01 0.12 -0.09 -0.05 -0.06 -0.05 -0.05 -0.05 6 6 0.15 0.11 -0.06 0.01 0.03 0.05 0.09 -0.08 0.02 7 17 -0.03 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.01 8 1 0.17 0.01 -0.05 0.06 0.05 0.05 0.17 -0.16 0.02 9 1 0.05 0.07 0.11 -0.00 -0.17 -0.05 -0.14 -0.13 -0.03 10 6 0.05 -0.07 0.01 -0.05 0.02 -0.01 -0.06 0.04 0.01 11 1 0.09 -0.16 -0.14 0.07 0.02 0.08 0.05 0.00 0.02 12 1 0.10 -0.16 -0.13 -0.12 0.25 0.16 -0.10 0.21 0.08 13 1 -0.09 0.12 -0.01 0.17 -0.13 -0.00 0.04 0.02 0.01 14 1 0.08 0.18 -0.04 -0.05 0.32 0.05 -0.03 -0.11 0.01 15 1 -0.17 -0.26 -0.29 -0.06 -0.06 -0.15 0.20 -0.04 0.07 16 1 0.02 0.05 0.02 -0.29 0.10 0.01 -0.22 -0.21 0.10 17 1 -0.14 0.10 0.14 0.24 -0.06 -0.36 0.08 -0.28 -0.10 18 1 -0.17 0.17 -0.04 -0.26 0.12 -0.01 0.02 -0.23 -0.02 19 1 0.05 -0.03 0.15 0.08 -0.17 0.30 -0.24 0.22 -0.39 20 1 -0.14 -0.27 0.03 -0.27 -0.13 -0.01 0.04 -0.14 0.03 21 1 0.04 0.34 0.36 0.02 0.11 0.15 0.32 0.09 0.21 16 17 18 A A A Frequencies -- 877.7007 924.1633 964.3493 Red. masses -- 1.8810 1.6766 2.2506 Frc consts -- 0.8538 0.8437 1.2331 IR Inten -- 3.9319 5.0855 14.9894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.01 0.07 0.04 0.09 0.13 0.07 -0.05 2 6 -0.03 -0.06 0.10 -0.06 -0.04 -0.03 0.02 -0.07 -0.04 3 6 0.11 0.05 -0.05 -0.04 -0.06 -0.08 -0.05 -0.09 0.02 4 6 -0.02 0.09 -0.04 0.02 0.08 0.08 0.01 0.17 -0.05 5 6 -0.05 -0.04 0.07 -0.06 -0.04 0.00 -0.05 0.07 0.03 6 6 0.11 0.01 -0.07 0.04 -0.01 -0.06 -0.13 0.01 0.04 7 17 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 8 1 0.16 -0.08 -0.06 -0.01 0.08 -0.07 -0.20 -0.14 0.05 9 1 -0.19 0.07 0.06 0.14 0.00 -0.02 -0.23 0.00 0.05 10 6 0.00 -0.06 0.03 -0.05 -0.03 -0.01 0.06 -0.09 -0.03 11 1 0.23 -0.26 -0.19 0.24 -0.16 -0.03 0.07 -0.10 -0.04 12 1 0.03 0.08 -0.11 -0.12 0.34 0.12 0.07 -0.09 -0.06 13 1 -0.07 0.24 -0.01 0.17 -0.01 -0.02 0.04 -0.07 -0.03 14 1 -0.09 -0.21 0.01 0.17 0.16 0.05 -0.15 -0.19 0.03 15 1 -0.18 0.31 0.25 -0.04 0.03 -0.06 0.20 0.29 0.31 16 1 0.00 -0.16 -0.03 0.30 0.18 -0.10 0.06 -0.19 0.02 17 1 0.14 0.08 -0.18 -0.11 -0.27 0.30 -0.06 -0.17 0.09 18 1 0.07 -0.29 0.10 0.14 0.23 -0.07 -0.26 -0.00 -0.02 19 1 -0.20 -0.09 -0.13 -0.16 -0.15 0.08 0.10 -0.10 0.16 20 1 0.02 -0.08 0.00 0.29 0.20 0.04 -0.09 -0.24 0.01 21 1 -0.27 0.16 0.07 -0.05 -0.03 -0.14 0.32 0.15 0.26 19 20 21 A A A Frequencies -- 994.7605 1004.5474 1068.0459 Red. masses -- 1.5250 1.4386 1.6330 Frc consts -- 0.8891 0.8553 1.0975 IR Inten -- 3.3352 1.8411 0.7671 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.01 -0.05 0.01 -0.07 -0.05 0.11 0.03 2 6 -0.06 -0.04 0.04 0.07 0.00 0.06 0.04 -0.07 -0.01 3 6 0.04 -0.00 -0.06 -0.08 0.03 -0.02 -0.06 0.07 0.02 4 6 -0.10 0.03 0.01 0.07 -0.01 -0.02 0.08 -0.02 -0.03 5 6 0.07 0.00 0.02 -0.02 -0.02 0.04 0.02 -0.02 -0.04 6 6 0.01 -0.07 0.00 -0.02 0.04 -0.00 0.01 -0.12 -0.02 7 17 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 1 0.04 -0.31 0.02 0.01 -0.11 0.01 0.02 -0.35 -0.00 9 1 0.27 -0.22 0.03 0.19 -0.24 0.05 -0.23 -0.08 -0.02 10 6 0.02 0.08 -0.05 -0.06 -0.01 -0.05 -0.01 0.02 0.02 11 1 -0.28 0.35 0.24 0.11 0.01 0.12 -0.02 0.00 -0.03 12 1 -0.01 -0.14 0.13 -0.16 0.29 0.21 0.01 -0.01 -0.04 13 1 0.08 -0.30 -0.00 0.26 -0.23 -0.03 -0.08 0.09 0.01 14 1 -0.00 0.04 -0.00 0.34 -0.21 -0.01 -0.15 -0.01 -0.01 15 1 -0.28 0.08 -0.02 0.11 0.01 0.05 0.47 -0.14 0.02 16 1 0.10 -0.05 -0.06 0.16 -0.16 0.01 -0.08 0.42 -0.01 17 1 -0.00 0.09 0.01 -0.16 0.22 0.16 -0.09 0.24 0.02 18 1 -0.00 -0.12 0.03 0.07 -0.10 0.06 0.06 0.20 -0.02 19 1 -0.32 -0.21 -0.02 0.23 0.16 -0.08 -0.12 -0.25 0.19 20 1 0.11 -0.15 0.02 -0.10 -0.17 -0.04 -0.01 0.03 0.04 21 1 0.07 0.13 0.14 -0.19 0.16 0.11 -0.18 0.19 0.07 22 23 24 A A A Frequencies -- 1082.7208 1100.3885 1118.3877 Red. masses -- 1.5480 2.2589 1.9128 Frc consts -- 1.0692 1.6115 1.4097 IR Inten -- 0.3862 0.7939 0.6189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.02 0.05 -0.08 -0.02 -0.09 0.04 0.01 2 6 0.07 0.08 0.01 -0.10 -0.01 0.05 0.07 0.06 -0.00 3 6 0.01 -0.10 -0.00 0.04 0.09 -0.04 0.03 -0.08 -0.00 4 6 -0.02 0.04 0.04 0.05 -0.08 0.04 -0.09 0.02 0.02 5 6 -0.07 0.05 0.01 -0.15 0.16 0.02 0.04 0.14 -0.02 6 6 0.02 -0.01 0.00 -0.01 0.05 0.06 0.02 -0.14 0.03 7 17 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 0.15 -0.31 0.03 0.14 -0.07 0.08 0.10 -0.10 0.03 9 1 -0.23 -0.05 0.04 -0.27 0.18 0.03 0.28 0.43 -0.07 10 6 0.06 -0.01 -0.04 0.06 -0.09 -0.08 -0.03 -0.07 -0.02 11 1 -0.12 0.11 0.05 0.05 -0.04 0.02 0.23 -0.19 -0.06 12 1 0.08 -0.21 -0.02 0.03 -0.10 0.02 -0.06 0.20 0.02 13 1 0.01 -0.17 -0.02 0.17 -0.27 -0.06 0.17 0.01 -0.04 14 1 -0.18 0.16 0.04 0.23 0.07 0.00 0.04 0.07 0.00 15 1 0.02 -0.01 -0.01 0.23 -0.23 -0.12 0.15 -0.10 -0.04 16 1 0.05 0.01 -0.01 -0.01 0.28 -0.05 0.06 -0.29 0.02 17 1 0.05 -0.40 0.07 0.02 0.27 -0.06 -0.03 0.31 -0.03 18 1 0.44 0.24 -0.04 0.02 -0.15 0.04 0.03 0.00 0.00 19 1 0.12 0.15 -0.09 -0.33 -0.13 -0.08 -0.16 -0.10 0.01 20 1 0.11 -0.09 -0.03 0.30 -0.18 -0.02 -0.33 0.15 0.02 21 1 -0.34 0.10 -0.01 0.10 -0.09 -0.01 0.23 -0.11 -0.01 25 26 27 A A A Frequencies -- 1172.2575 1180.5606 1245.8240 Red. masses -- 2.0251 1.6840 1.4296 Frc consts -- 1.6396 1.3828 1.3074 IR Inten -- 1.5135 0.1514 2.9340 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.10 -0.00 -0.05 -0.07 -0.04 -0.05 -0.01 2 6 -0.03 0.01 -0.10 -0.01 0.02 0.02 0.04 0.05 -0.01 3 6 0.05 0.01 0.09 0.02 -0.04 -0.00 -0.01 -0.06 0.01 4 6 -0.04 -0.03 -0.10 -0.05 -0.01 -0.04 0.00 0.07 0.03 5 6 0.02 0.07 0.14 0.14 0.01 0.01 -0.05 -0.07 0.04 6 6 0.06 0.02 -0.09 -0.06 0.11 0.05 0.04 0.05 -0.06 7 17 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 8 1 -0.43 -0.19 -0.09 0.01 -0.09 0.08 -0.16 0.25 -0.09 9 1 -0.03 -0.12 0.16 0.09 -0.21 0.04 -0.19 -0.33 0.08 10 6 -0.03 -0.02 -0.08 -0.08 -0.03 0.04 0.03 0.03 -0.00 11 1 0.10 0.03 0.14 0.21 -0.18 -0.05 -0.10 0.10 0.03 12 1 -0.11 0.13 0.17 -0.10 0.27 0.02 0.04 -0.14 0.01 13 1 0.27 -0.28 -0.06 0.06 0.17 0.01 -0.08 -0.05 0.01 14 1 -0.22 -0.15 -0.06 -0.43 0.10 -0.02 0.02 0.02 0.04 15 1 0.07 0.02 0.09 0.17 -0.07 0.01 0.30 -0.04 0.04 16 1 -0.25 0.00 0.09 -0.04 0.21 -0.03 0.05 -0.19 0.02 17 1 0.14 -0.03 -0.20 0.01 0.03 -0.02 -0.10 0.42 -0.00 18 1 -0.15 0.13 -0.09 0.30 0.12 -0.02 0.09 0.06 -0.02 19 1 0.09 0.03 0.08 -0.23 -0.11 -0.04 -0.36 -0.24 0.02 20 1 0.08 0.23 0.05 0.34 -0.31 -0.07 -0.07 0.04 -0.03 21 1 -0.18 -0.07 -0.14 0.09 -0.03 0.03 0.28 -0.21 -0.07 28 29 30 A A A Frequencies -- 1256.8771 1290.8779 1313.6814 Red. masses -- 1.2852 1.2966 1.2486 Frc consts -- 1.1962 1.2730 1.2696 IR Inten -- 17.9241 2.6310 9.4625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.02 0.01 -0.05 0.02 0.01 0.05 2 6 0.02 -0.02 -0.06 0.03 -0.01 0.09 -0.02 0.00 0.01 3 6 -0.01 0.00 0.09 -0.03 0.01 -0.01 0.02 -0.01 -0.07 4 6 0.01 0.01 -0.06 0.03 -0.02 -0.04 -0.01 0.01 0.03 5 6 -0.02 -0.03 0.04 0.02 -0.01 0.07 0.04 -0.02 0.06 6 6 -0.06 0.01 0.00 0.02 -0.02 -0.02 -0.05 -0.01 -0.05 7 17 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.01 8 1 0.75 0.15 0.02 -0.03 0.29 -0.05 0.54 0.12 -0.03 9 1 0.15 0.12 0.01 -0.14 0.23 0.06 -0.18 -0.08 0.09 10 6 0.00 0.01 -0.02 -0.01 0.01 -0.05 -0.01 0.01 -0.03 11 1 -0.03 0.05 0.03 0.01 0.07 0.10 0.01 0.04 0.06 12 1 -0.01 -0.01 0.04 -0.05 0.03 0.10 -0.04 0.02 0.07 13 1 0.02 -0.06 -0.01 0.10 -0.13 -0.03 0.03 -0.05 -0.01 14 1 0.17 -0.20 -0.03 -0.17 -0.03 -0.03 -0.36 0.20 0.03 15 1 -0.12 0.14 0.09 -0.16 0.08 0.02 0.33 -0.14 -0.02 16 1 -0.15 -0.03 0.09 -0.04 0.45 -0.05 0.13 -0.02 -0.08 17 1 0.02 0.03 -0.06 -0.00 -0.32 0.09 -0.02 0.07 0.01 18 1 0.11 0.24 -0.08 0.20 -0.02 0.07 -0.29 -0.25 0.05 19 1 -0.09 -0.16 0.12 -0.11 -0.07 -0.01 0.25 0.21 -0.06 20 1 0.24 -0.04 0.01 -0.40 0.07 -0.02 -0.06 0.13 0.04 21 1 0.08 -0.08 -0.05 0.37 -0.10 0.05 -0.01 -0.02 -0.03 31 32 33 A A A Frequencies -- 1334.2461 1354.1891 1382.0178 Red. masses -- 1.2884 1.2345 1.3740 Frc consts -- 1.3514 1.3338 1.5462 IR Inten -- 1.4160 1.1196 0.7655 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.04 0.03 -0.00 -0.03 -0.01 0.02 0.00 2 6 -0.02 0.02 0.01 -0.02 0.01 -0.03 -0.09 -0.05 0.01 3 6 0.03 0.00 0.00 -0.01 -0.02 0.01 0.02 -0.09 0.00 4 6 -0.06 0.03 -0.05 0.03 -0.00 0.03 0.08 0.00 -0.02 5 6 -0.07 -0.03 0.04 0.07 -0.05 0.01 -0.08 -0.03 0.01 6 6 0.00 -0.05 0.03 -0.00 -0.05 0.04 0.02 0.02 0.00 7 17 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.10 0.43 -0.01 -0.15 0.31 0.01 -0.07 -0.15 0.01 9 1 0.52 0.12 -0.01 -0.45 0.46 0.00 0.35 0.18 -0.04 10 6 0.02 0.01 0.00 -0.02 -0.00 -0.05 0.02 0.01 -0.00 11 1 -0.04 0.03 -0.00 -0.03 0.10 0.13 -0.06 0.02 -0.03 12 1 0.03 -0.09 0.01 -0.07 0.11 0.12 0.01 -0.03 0.03 13 1 -0.06 -0.02 0.01 0.05 -0.04 -0.04 -0.08 -0.03 0.01 14 1 -0.05 -0.07 -0.03 -0.09 0.10 0.03 -0.35 0.10 0.01 15 1 0.48 -0.13 0.04 -0.15 0.05 -0.00 -0.14 0.12 0.04 16 1 -0.02 0.11 -0.01 0.01 -0.21 0.03 0.01 0.17 -0.03 17 1 0.06 -0.10 -0.05 -0.06 0.29 0.00 -0.07 0.52 -0.08 18 1 0.07 0.02 0.00 0.04 0.12 -0.05 0.21 0.17 -0.03 19 1 -0.08 -0.00 -0.05 -0.06 -0.02 -0.03 0.31 0.27 -0.08 20 1 -0.06 -0.07 -0.02 0.16 -0.13 -0.02 0.01 0.03 0.00 21 1 -0.36 0.21 0.04 -0.33 0.19 0.04 0.19 -0.04 0.04 34 35 36 A A A Frequencies -- 1387.9868 1393.0756 1402.9364 Red. masses -- 1.3441 1.4160 1.4831 Frc consts -- 1.5256 1.6191 1.7199 IR Inten -- 1.0080 4.4487 0.3922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.06 -0.00 0.06 0.01 -0.01 0.05 -0.05 0.02 2 6 0.02 -0.01 -0.01 -0.10 -0.04 0.02 0.06 0.11 -0.00 3 6 0.02 -0.05 -0.00 0.06 -0.05 0.02 -0.00 -0.14 0.01 4 6 -0.05 0.03 -0.01 -0.08 0.03 0.01 0.02 0.03 -0.02 5 6 0.01 -0.01 0.00 0.06 0.04 -0.02 0.00 -0.00 -0.02 6 6 0.04 -0.05 0.02 -0.02 -0.04 -0.02 -0.02 0.02 0.00 7 17 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.19 0.27 -0.02 0.10 0.18 -0.04 0.08 -0.15 0.02 9 1 -0.07 0.03 0.01 -0.31 -0.34 0.04 0.02 0.01 -0.02 10 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 11 1 0.00 0.02 0.02 0.02 -0.03 -0.00 -0.04 0.00 -0.01 12 1 0.00 -0.03 0.00 0.01 0.01 -0.07 0.00 0.04 -0.02 13 1 0.02 -0.01 -0.00 0.05 0.05 0.00 -0.01 0.03 0.00 14 1 0.23 -0.10 -0.01 0.47 -0.11 -0.01 0.10 -0.13 -0.01 15 1 0.10 -0.03 0.00 0.03 0.00 0.04 -0.23 0.14 0.01 16 1 -0.01 0.32 -0.04 -0.13 0.21 0.00 -0.09 0.59 -0.05 17 1 0.02 -0.02 -0.04 0.03 0.20 -0.05 -0.08 0.23 0.02 18 1 -0.26 -0.16 0.03 0.36 0.21 -0.03 -0.34 -0.32 0.06 19 1 0.27 0.16 -0.02 0.21 0.21 -0.06 -0.21 -0.08 -0.02 20 1 0.60 -0.21 -0.02 -0.29 0.06 0.01 -0.10 0.11 0.01 21 1 0.26 -0.06 0.06 -0.04 0.06 0.01 -0.33 0.08 -0.02 37 38 39 A A A Frequencies -- 1416.7338 1440.8240 1512.1876 Red. masses -- 1.5241 1.2318 1.0857 Frc consts -- 1.8024 1.5066 1.4628 IR Inten -- 0.2041 4.6620 1.3949 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.01 -0.00 0.00 0.00 0.02 0.01 2 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.03 -0.02 0.02 3 6 0.02 0.00 -0.00 0.01 0.01 0.00 0.02 -0.00 -0.02 4 6 -0.08 0.05 0.01 -0.02 0.00 -0.00 -0.02 -0.05 -0.03 5 6 0.03 -0.14 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 6 6 -0.00 0.11 0.00 0.01 0.01 -0.01 0.00 0.01 0.00 7 17 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 -0.02 -0.50 0.05 -0.01 -0.06 -0.00 -0.01 -0.04 0.00 9 1 -0.12 0.59 -0.07 0.02 -0.01 0.01 0.01 0.04 -0.01 10 6 -0.01 0.04 -0.02 0.08 -0.11 -0.04 0.02 0.01 0.00 11 1 0.01 0.03 0.00 -0.42 0.27 0.26 -0.07 -0.05 -0.17 12 1 -0.03 -0.06 0.07 -0.07 0.51 0.23 -0.03 0.10 0.09 13 1 -0.01 -0.12 -0.00 -0.33 0.45 -0.07 -0.15 -0.15 0.02 14 1 0.27 -0.17 0.01 0.05 -0.05 -0.00 0.20 0.47 -0.11 15 1 0.34 -0.14 -0.05 0.06 -0.04 -0.03 0.10 0.19 0.47 16 1 -0.03 0.06 -0.01 -0.00 0.01 0.00 -0.22 0.00 -0.01 17 1 0.04 -0.07 -0.01 0.02 -0.06 -0.01 -0.05 -0.01 0.21 18 1 0.09 -0.03 0.00 0.02 -0.00 0.00 -0.21 0.22 0.02 19 1 0.06 0.04 0.04 0.02 0.01 0.01 -0.07 0.04 -0.29 20 1 -0.09 0.12 0.00 -0.01 0.02 0.00 -0.06 -0.17 0.04 21 1 0.12 -0.05 0.03 0.05 -0.03 -0.00 -0.02 -0.08 -0.17 40 41 42 A A A Frequencies -- 1516.6630 1520.0559 1526.3454 Red. masses -- 1.0913 1.0830 1.0548 Frc consts -- 1.4790 1.4744 1.4479 IR Inten -- 2.6764 6.2660 7.3342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.01 -0.02 -0.05 -0.03 -0.01 -0.02 -0.01 2 6 0.02 -0.03 0.03 -0.02 0.02 -0.03 0.01 -0.00 0.00 3 6 -0.05 -0.00 0.04 0.00 0.01 -0.01 0.02 -0.00 -0.01 4 6 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.00 -0.01 -0.01 5 6 0.01 -0.00 -0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 6 6 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 7 17 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 1 0.02 -0.02 0.00 -0.00 0.03 -0.01 0.00 -0.05 0.00 9 1 -0.03 -0.00 0.00 -0.00 -0.02 0.00 0.06 0.01 -0.02 10 6 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 -0.02 11 1 -0.01 0.01 0.01 -0.09 -0.04 -0.17 0.23 0.15 0.53 12 1 0.01 0.01 -0.03 -0.01 0.12 0.02 0.04 -0.33 -0.11 13 1 0.03 0.02 -0.00 -0.09 -0.14 0.03 0.30 0.47 -0.08 14 1 0.08 0.11 -0.02 0.08 0.27 -0.06 0.06 0.18 -0.04 15 1 0.01 0.04 0.11 0.04 0.10 0.25 0.05 0.07 0.18 16 1 0.51 0.08 0.02 -0.08 -0.04 -0.00 -0.18 -0.03 -0.01 17 1 0.13 -0.04 -0.50 -0.03 -0.00 0.08 -0.05 0.01 0.18 18 1 -0.19 0.30 0.02 0.22 -0.29 -0.03 -0.04 0.04 0.00 19 1 -0.11 0.04 -0.34 0.08 -0.07 0.35 -0.01 0.00 -0.05 20 1 0.06 0.28 -0.06 0.18 0.44 -0.10 0.05 0.14 -0.03 21 1 0.04 0.10 0.26 0.06 0.19 0.44 0.03 0.05 0.13 43 44 45 A A A Frequencies -- 1532.9471 1534.1321 3016.1308 Red. masses -- 1.0831 1.0618 1.0703 Frc consts -- 1.4996 1.4724 5.7366 IR Inten -- 4.2068 5.3730 9.0548 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 2 6 -0.02 0.03 -0.02 0.01 -0.02 0.01 0.00 -0.00 0.01 3 6 -0.04 -0.01 0.02 0.02 0.00 -0.01 0.00 0.00 0.01 4 6 -0.01 -0.03 -0.01 0.00 0.02 0.01 -0.01 -0.03 -0.06 5 6 0.00 0.00 -0.01 0.01 0.03 -0.02 0.00 0.00 0.04 6 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 7 17 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.02 -0.02 0.00 0.01 0.01 0.00 -0.00 -0.00 0.01 9 1 -0.00 -0.01 -0.01 -0.00 -0.08 -0.01 -0.03 -0.04 -0.43 10 6 0.00 0.01 -0.03 0.02 0.02 -0.03 -0.00 0.00 -0.00 11 1 0.28 -0.04 0.14 0.36 -0.13 0.00 -0.02 -0.04 0.02 12 1 -0.07 -0.21 0.33 -0.12 -0.21 0.54 0.03 0.01 0.01 13 1 -0.22 0.11 -0.02 -0.46 -0.01 0.00 -0.00 -0.00 -0.01 14 1 0.10 0.22 -0.05 -0.03 -0.17 0.04 0.07 0.12 0.82 15 1 0.01 0.10 0.22 -0.06 -0.05 -0.17 0.08 0.22 -0.14 16 1 0.32 0.07 0.01 -0.17 -0.02 -0.00 0.00 -0.01 -0.12 17 1 0.07 -0.01 -0.31 -0.03 0.01 0.16 -0.04 -0.01 -0.01 18 1 0.19 -0.27 -0.02 -0.10 0.16 0.01 -0.01 -0.01 -0.09 19 1 0.07 -0.04 0.31 -0.04 0.02 -0.18 -0.02 0.03 0.02 20 1 -0.09 -0.24 0.06 0.07 0.19 -0.04 0.00 0.01 0.04 21 1 -0.05 -0.09 -0.24 0.02 0.08 0.19 0.00 0.01 -0.01 46 47 48 A A A Frequencies -- 3025.1831 3028.0097 3031.7436 Red. masses -- 1.0742 1.0730 1.0622 Frc consts -- 5.7921 5.7966 5.7524 IR Inten -- 12.8901 11.4360 35.9955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 2 6 0.01 -0.01 0.04 -0.02 0.01 -0.05 -0.02 0.02 -0.03 3 6 0.01 -0.00 -0.04 -0.00 0.00 0.01 0.03 0.00 -0.04 4 6 0.00 0.01 0.02 0.01 0.02 0.01 -0.01 -0.02 -0.00 5 6 0.00 0.00 0.04 0.00 0.01 0.05 -0.00 -0.00 -0.02 6 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 7 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 -0.00 0.01 0.09 -0.00 0.01 0.07 0.00 -0.00 -0.05 9 1 -0.04 -0.05 -0.53 -0.05 -0.06 -0.62 0.02 0.02 0.22 10 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 11 1 0.00 0.01 -0.01 0.01 0.02 -0.01 -0.01 -0.03 0.02 12 1 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 0.02 0.00 0.01 13 1 0.01 0.01 0.11 0.01 0.01 0.13 -0.00 -0.01 -0.08 14 1 -0.02 -0.03 -0.23 -0.02 -0.03 -0.21 0.01 0.02 0.16 15 1 -0.02 -0.06 0.04 -0.06 -0.17 0.10 0.08 0.21 -0.12 16 1 0.01 0.05 0.59 0.00 -0.02 -0.15 0.01 0.06 0.61 17 1 -0.14 -0.03 -0.05 0.01 0.00 0.00 -0.41 -0.07 -0.14 18 1 -0.05 -0.03 -0.48 0.06 0.04 0.63 0.04 0.03 0.41 19 1 -0.05 0.08 0.04 0.13 -0.19 -0.09 0.15 -0.22 -0.10 20 1 0.01 0.01 0.07 -0.00 -0.01 -0.03 -0.01 -0.02 -0.12 21 1 -0.00 -0.01 0.00 0.02 0.04 -0.02 -0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3045.9129 3051.0133 3071.6530 Red. masses -- 1.0406 1.0648 1.0953 Frc consts -- 5.6884 5.8400 6.0885 IR Inten -- 33.8346 7.8886 40.1804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.02 -0.04 -0.05 -0.00 -0.00 0.00 2 6 -0.00 0.00 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 4 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.06 0.06 5 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 6 6 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 7 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 1 0.00 -0.01 -0.08 0.01 -0.01 -0.14 -0.00 0.01 0.13 9 1 0.01 0.01 0.12 0.00 0.00 0.04 -0.01 -0.01 -0.10 10 6 0.01 -0.04 -0.03 -0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.20 0.45 -0.24 -0.01 -0.03 0.01 -0.02 -0.05 0.02 12 1 -0.35 -0.05 -0.11 0.02 0.00 0.01 0.00 0.00 -0.00 13 1 0.03 0.07 0.71 -0.00 -0.01 -0.05 0.00 0.01 0.08 14 1 0.01 0.01 0.10 -0.00 -0.00 -0.03 -0.03 -0.06 -0.30 15 1 0.02 0.04 -0.02 0.01 0.02 -0.01 0.28 0.73 -0.39 16 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 17 1 -0.05 -0.01 -0.02 -0.03 -0.01 -0.01 0.26 0.05 0.08 18 1 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.07 19 1 0.01 -0.01 -0.00 0.13 -0.19 -0.08 -0.05 0.07 0.03 20 1 0.00 0.01 0.04 0.07 0.11 0.84 0.00 0.00 0.01 21 1 0.01 0.01 -0.01 0.14 0.35 -0.21 0.02 0.05 -0.03 52 53 54 A A A Frequencies -- 3076.5392 3080.0255 3083.6819 Red. masses -- 1.0966 1.0940 1.0922 Frc consts -- 6.1153 6.1145 6.1189 IR Inten -- 48.6762 5.8949 62.3990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.03 0.01 2 6 -0.02 0.03 0.01 -0.02 0.04 0.04 0.02 -0.03 -0.03 3 6 -0.06 -0.01 -0.05 0.02 0.00 0.02 -0.02 -0.00 -0.03 4 6 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.01 -0.02 5 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 6 6 0.00 0.00 0.01 0.00 -0.01 -0.06 0.00 -0.00 -0.05 7 17 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 0.00 -0.01 -0.06 -0.03 0.06 0.69 -0.02 0.05 0.57 9 1 0.00 0.00 0.03 0.00 0.01 0.07 0.01 0.01 0.11 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 11 1 0.01 0.02 -0.01 0.02 0.04 -0.02 0.03 0.08 -0.04 12 1 -0.01 -0.00 -0.00 -0.03 -0.00 -0.01 -0.04 -0.01 -0.01 13 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 14 1 0.01 0.03 0.16 0.00 -0.00 -0.02 0.01 0.03 0.15 15 1 -0.03 -0.09 0.05 0.01 0.03 -0.01 -0.05 -0.14 0.07 16 1 -0.01 0.03 0.33 0.00 -0.02 -0.21 -0.00 0.02 0.24 17 1 0.74 0.13 0.21 -0.18 -0.03 -0.05 0.20 0.03 0.06 18 1 -0.01 0.00 -0.04 -0.03 -0.01 -0.27 0.03 0.01 0.26 19 1 0.25 -0.36 -0.14 0.30 -0.43 -0.17 -0.28 0.39 0.16 20 1 -0.01 -0.01 -0.09 -0.02 -0.02 -0.13 0.00 0.00 0.06 21 1 -0.01 -0.03 0.02 0.05 0.11 -0.06 0.14 0.34 -0.19 55 56 57 A A A Frequencies -- 3104.9896 3107.2953 3142.2069 Red. masses -- 1.1015 1.1004 1.0994 Frc consts -- 6.2568 6.2596 6.3955 IR Inten -- 6.8113 76.3709 16.5025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.06 -0.01 -0.02 0.03 -0.00 -0.00 0.00 2 6 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.02 -0.00 0.00 0.02 -0.00 0.00 -0.00 7 17 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 0.01 -0.03 -0.28 0.01 -0.02 -0.22 -0.00 0.00 0.01 9 1 0.00 0.00 0.01 -0.01 -0.01 -0.13 0.00 0.00 0.03 10 6 0.01 0.02 -0.04 -0.01 -0.04 0.07 -0.08 -0.03 -0.03 11 1 -0.14 -0.31 0.15 0.24 0.55 -0.27 0.10 0.26 -0.14 12 1 0.06 0.01 0.01 -0.09 -0.02 -0.01 0.88 0.09 0.25 13 1 0.01 0.03 0.28 -0.03 -0.07 -0.54 -0.01 0.02 0.21 14 1 -0.00 -0.00 -0.01 -0.01 -0.01 -0.07 0.00 0.00 0.00 15 1 -0.01 -0.03 0.01 0.03 0.07 -0.04 0.00 0.00 -0.00 16 1 0.00 -0.00 -0.04 0.00 -0.00 -0.04 -0.00 0.00 0.00 17 1 -0.03 -0.01 -0.01 -0.02 -0.00 -0.01 0.00 0.00 0.00 18 1 -0.02 -0.01 -0.12 -0.01 -0.00 -0.07 0.00 0.00 0.00 19 1 0.02 -0.03 -0.01 0.02 -0.02 -0.01 -0.00 0.00 0.00 20 1 -0.04 -0.07 -0.40 -0.02 -0.04 -0.22 -0.00 0.00 0.00 21 1 0.24 0.59 -0.32 0.12 0.28 -0.15 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 Molecular mass: 132.07058 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 758.914103 1350.678666 1979.378341 X 0.998197 -0.059843 -0.004538 Y 0.059849 0.998207 0.001243 Z 0.004455 -0.001513 0.999989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11413 0.06413 0.04376 Rotational constants (GHZ): 2.37806 1.33617 0.91177 Zero-point vibrational energy 499336.9 (Joules/Mol) 119.34437 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 150.61 258.74 305.89 347.96 444.16 (Kelvin) 467.87 493.07 552.39 619.98 668.04 778.22 1047.70 1138.66 1208.89 1256.54 1262.82 1329.66 1387.48 1431.24 1445.32 1536.68 1557.79 1583.21 1609.11 1686.62 1698.56 1792.46 1808.37 1857.29 1890.09 1919.68 1948.38 1988.42 1997.00 2004.33 2018.51 2038.36 2073.02 2175.70 2182.14 2187.02 2196.07 2205.57 2207.27 4339.54 4352.56 4356.63 4362.00 4382.39 4389.73 4419.42 4426.45 4431.47 4436.73 4467.39 4470.70 4520.93 Zero-point correction= 0.190187 (Hartree/Particle) Thermal correction to Energy= 0.198413 Thermal correction to Enthalpy= 0.199357 Thermal correction to Gibbs Free Energy= 0.157412 Sum of electronic and zero-point Energies= -734.604522 Sum of electronic and thermal Energies= -734.596297 Sum of electronic and thermal Enthalpies= -734.595353 Sum of electronic and thermal Free Energies= -734.637298 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.506 31.908 88.281 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.547 Rotational 0.889 2.981 29.097 Vibrational 122.728 25.947 18.637 Vibration 1 0.605 1.945 3.365 Vibration 2 0.629 1.867 2.330 Vibration 3 0.644 1.822 2.021 Vibration 4 0.658 1.776 1.789 Vibration 5 0.698 1.657 1.369 Vibration 6 0.709 1.625 1.284 Vibration 7 0.722 1.590 1.200 Vibration 8 0.753 1.504 1.024 Vibration 9 0.792 1.403 0.856 Vibration 10 0.822 1.329 0.754 Vibration 11 0.896 1.160 0.563 Q Log10(Q) Ln(Q) Total Bot 0.394149D-72 -72.404340 -166.717154 Total V=0 0.119041D+16 15.075698 34.713077 Vib (Bot) 0.129573D-85 -85.887485 -197.763243 Vib (Bot) 1 0.195875D+01 0.291980 0.672308 Vib (Bot) 2 0.111696D+01 0.048037 0.110609 Vib (Bot) 3 0.933233D+00 -0.030010 -0.069100 Vib (Bot) 4 0.810087D+00 -0.091468 -0.210614 Vib (Bot) 5 0.612987D+00 -0.212549 -0.489412 Vib (Bot) 6 0.576278D+00 -0.239368 -0.551166 Vib (Bot) 7 0.540901D+00 -0.266882 -0.614518 Vib (Bot) 8 0.469639D+00 -0.328236 -0.755791 Vib (Bot) 9 0.404064D+00 -0.393550 -0.906182 Vib (Bot) 10 0.365017D+00 -0.437687 -1.007811 Vib (Bot) 11 0.292670D+00 -0.533622 -1.228710 Vib (V=0) 0.391338D+02 1.592552 3.666987 Vib (V=0) 1 0.252156D+01 0.401670 0.924879 Vib (V=0) 2 0.172376D+01 0.236477 0.544509 Vib (V=0) 3 0.155874D+01 0.192773 0.443876 Vib (V=0) 4 0.145197D+01 0.161957 0.372919 Vib (V=0) 5 0.129105D+01 0.110942 0.255452 Vib (V=0) 6 0.126295D+01 0.101387 0.233452 Vib (V=0) 7 0.123660D+01 0.092228 0.212363 Vib (V=0) 8 0.118597D+01 0.074075 0.170565 Vib (V=0) 9 0.114286D+01 0.057993 0.133533 Vib (V=0) 10 0.111906D+01 0.048854 0.112491 Vib (V=0) 11 0.107936D+01 0.033166 0.076366 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596572D+08 7.775663 17.904126 Rotational 0.509897D+06 5.707482 13.141964 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016076 0.000010542 -0.000022723 2 6 0.000000536 -0.000007736 0.000026548 3 6 -0.000011363 -0.000010685 0.000024825 4 6 0.000026393 0.000019572 0.000010103 5 6 -0.000011633 -0.000000176 0.000008414 6 6 0.000000009 -0.000019565 -0.000055135 7 17 -0.000008067 -0.000001167 0.000012336 8 1 0.000004257 -0.000013667 0.000010979 9 1 -0.000007883 0.000015238 0.000006645 10 6 0.000011268 0.000006830 -0.000005394 11 1 0.000000139 0.000004072 -0.000002903 12 1 0.000001592 0.000005056 0.000008726 13 1 0.000002745 -0.000006733 -0.000005121 14 1 0.000004924 -0.000014115 -0.000002365 15 1 -0.000009648 -0.000000146 -0.000005218 16 1 -0.000000329 0.000005673 0.000000792 17 1 0.000001316 -0.000004062 -0.000014424 18 1 0.000004866 -0.000005719 -0.000001414 19 1 0.000004749 0.000011807 0.000000305 20 1 -0.000006249 0.000007656 0.000005316 21 1 0.000008452 -0.000002676 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055135 RMS 0.000012375 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027845 RMS 0.000006292 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00236 0.00420 0.00460 0.00526 0.01550 Eigenvalues --- 0.01631 0.03387 0.03649 0.03820 0.04016 Eigenvalues --- 0.04039 0.04059 0.04275 0.04681 0.04787 Eigenvalues --- 0.04804 0.05032 0.05151 0.05648 0.06121 Eigenvalues --- 0.06739 0.07126 0.07348 0.07835 0.08269 Eigenvalues --- 0.08432 0.09134 0.10304 0.12552 0.12654 Eigenvalues --- 0.13598 0.14767 0.15932 0.16392 0.18884 Eigenvalues --- 0.19950 0.21963 0.24401 0.25696 0.25974 Eigenvalues --- 0.27424 0.28060 0.28868 0.30339 0.32450 Eigenvalues --- 0.32627 0.32753 0.32839 0.33249 0.33439 Eigenvalues --- 0.33481 0.33614 0.33791 0.33879 0.34058 Eigenvalues --- 0.34247 0.35033 Angle between quadratic step and forces= 66.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019442 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90568 0.00003 0.00000 0.00009 0.00009 2.90576 R2 2.89070 -0.00001 0.00000 -0.00000 -0.00000 2.89070 R3 2.07464 -0.00001 0.00000 -0.00003 -0.00003 2.07461 R4 2.06977 -0.00001 0.00000 -0.00002 -0.00002 2.06975 R5 2.89837 -0.00000 0.00000 -0.00002 -0.00002 2.89835 R6 2.07833 -0.00001 0.00000 -0.00002 -0.00002 2.07831 R7 2.07283 -0.00001 0.00000 -0.00004 -0.00004 2.07280 R8 2.89877 0.00002 0.00000 0.00006 0.00006 2.89882 R9 2.07798 -0.00001 0.00000 -0.00001 -0.00001 2.07797 R10 2.07340 -0.00001 0.00000 -0.00005 -0.00005 2.07336 R11 2.92347 0.00001 0.00000 0.00003 0.00003 2.92350 R12 2.08019 -0.00001 0.00000 -0.00005 -0.00005 2.08015 R13 2.07387 -0.00001 0.00000 -0.00004 -0.00004 2.07384 R14 2.90376 0.00002 0.00000 0.00006 0.00006 2.90382 R15 2.07883 -0.00002 0.00000 -0.00005 -0.00005 2.07878 R16 2.89677 0.00002 0.00000 0.00006 0.00006 2.89682 R17 3.48341 -0.00001 0.00000 -0.00017 -0.00017 3.48324 R18 2.07008 -0.00001 0.00000 -0.00002 -0.00002 2.07006 R19 2.07133 -0.00000 0.00000 -0.00000 -0.00000 2.07133 R20 2.06576 -0.00001 0.00000 -0.00002 -0.00002 2.06574 R21 2.07448 -0.00001 0.00000 -0.00002 -0.00002 2.07446 A1 1.93674 -0.00000 0.00000 0.00000 0.00000 1.93675 A2 1.91484 -0.00000 0.00000 -0.00005 -0.00005 1.91479 A3 1.93434 0.00000 0.00000 0.00004 0.00004 1.93438 A4 1.89673 0.00000 0.00000 0.00005 0.00005 1.89678 A5 1.91273 -0.00000 0.00000 -0.00002 -0.00002 1.91272 A6 1.86677 -0.00000 0.00000 -0.00002 -0.00002 1.86675 A7 1.93724 0.00000 0.00000 -0.00000 -0.00000 1.93723 A8 1.91163 0.00000 0.00000 -0.00001 -0.00001 1.91163 A9 1.91063 -0.00000 0.00000 0.00001 0.00001 1.91065 A10 1.91002 -0.00000 0.00000 -0.00001 -0.00001 1.91001 A11 1.93376 -0.00000 0.00000 0.00002 0.00002 1.93378 A12 1.85886 -0.00000 0.00000 -0.00001 -0.00001 1.85885 A13 1.93543 -0.00000 0.00000 -0.00004 -0.00004 1.93539 A14 1.90790 0.00000 0.00000 0.00001 0.00001 1.90791 A15 1.92744 0.00000 0.00000 0.00002 0.00002 1.92746 A16 1.90984 0.00000 0.00000 -0.00002 -0.00002 1.90982 A17 1.92140 0.00000 0.00000 0.00003 0.00003 1.92143 A18 1.86024 -0.00000 0.00000 -0.00001 -0.00001 1.86023 A19 1.97474 0.00000 0.00000 -0.00000 -0.00000 1.97474 A20 1.90817 -0.00000 0.00000 -0.00005 -0.00005 1.90812 A21 1.92747 0.00000 0.00000 0.00002 0.00002 1.92749 A22 1.89940 0.00000 0.00000 0.00005 0.00005 1.89944 A23 1.89596 -0.00000 0.00000 -0.00004 -0.00004 1.89593 A24 1.85400 0.00000 0.00000 0.00003 0.00003 1.85403 A25 1.89751 0.00001 0.00000 0.00016 0.00016 1.89767 A26 1.88583 -0.00000 0.00000 -0.00007 -0.00007 1.88576 A27 1.93204 -0.00001 0.00000 -0.00004 -0.00004 1.93200 A28 1.87088 -0.00000 0.00000 -0.00002 -0.00002 1.87086 A29 1.97698 0.00001 0.00000 0.00001 0.00001 1.97699 A30 1.89760 0.00000 0.00000 -0.00004 -0.00004 1.89756 A31 1.97420 0.00000 0.00000 0.00007 0.00007 1.97427 A32 1.89281 -0.00000 0.00000 0.00006 0.00006 1.89287 A33 1.92407 -0.00001 0.00000 -0.00018 -0.00018 1.92389 A34 1.93775 0.00001 0.00000 0.00009 0.00009 1.93785 A35 1.91323 -0.00001 0.00000 -0.00013 -0.00013 1.91310 A36 1.81515 0.00000 0.00000 0.00009 0.00009 1.81524 A37 1.92612 0.00001 0.00000 0.00003 0.00003 1.92615 A38 1.94832 0.00001 0.00000 0.00005 0.00005 1.94837 A39 1.93596 -0.00000 0.00000 -0.00002 -0.00002 1.93594 A40 1.88789 -0.00001 0.00000 -0.00002 -0.00002 1.88787 A41 1.87867 -0.00000 0.00000 -0.00001 -0.00001 1.87866 A42 1.88460 -0.00000 0.00000 -0.00004 -0.00004 1.88456 D1 -0.96493 0.00000 0.00000 -0.00010 -0.00010 -0.96503 D2 1.14604 0.00000 0.00000 -0.00012 -0.00012 1.14592 D3 -3.10504 0.00000 0.00000 -0.00013 -0.00013 -3.10517 D4 1.13125 0.00000 0.00000 -0.00007 -0.00007 1.13118 D5 -3.04096 0.00000 0.00000 -0.00009 -0.00009 -3.04105 D6 -1.00886 -0.00000 0.00000 -0.00010 -0.00010 -1.00896 D7 -3.09433 -0.00000 0.00000 -0.00011 -0.00011 -3.09443 D8 -0.98335 -0.00000 0.00000 -0.00013 -0.00013 -0.98348 D9 1.04875 -0.00000 0.00000 -0.00014 -0.00014 1.04861 D10 0.98348 -0.00001 0.00000 -0.00024 -0.00024 0.98324 D11 3.14099 0.00000 0.00000 -0.00003 -0.00003 3.14095 D12 -1.16550 -0.00000 0.00000 0.00001 0.00001 -1.16549 D13 -1.12345 -0.00001 0.00000 -0.00021 -0.00021 -1.12366 D14 1.03406 0.00001 0.00000 -0.00000 -0.00000 1.03406 D15 3.01076 0.00000 0.00000 0.00005 0.00005 3.01080 D16 3.12542 -0.00001 0.00000 -0.00020 -0.00020 3.12522 D17 -1.00025 0.00001 0.00000 0.00001 0.00001 -1.00024 D18 0.97644 0.00000 0.00000 0.00006 0.00006 0.97650 D19 0.95901 0.00000 0.00000 0.00021 0.00021 0.95922 D20 -1.14813 0.00000 0.00000 0.00025 0.00025 -1.14788 D21 3.09377 0.00000 0.00000 0.00024 0.00024 3.09400 D22 -1.15291 -0.00000 0.00000 0.00023 0.00023 -1.15268 D23 3.02313 0.00000 0.00000 0.00027 0.00027 3.02340 D24 0.98184 0.00000 0.00000 0.00025 0.00025 0.98209 D25 3.08567 0.00000 0.00000 0.00024 0.00024 3.08591 D26 0.97853 0.00000 0.00000 0.00028 0.00028 0.97881 D27 -1.06276 0.00000 0.00000 0.00027 0.00027 -1.06249 D28 -0.97185 0.00000 0.00000 -0.00000 -0.00000 -0.97185 D29 1.14800 0.00000 0.00000 0.00002 0.00002 1.14802 D30 -3.10129 0.00000 0.00000 0.00003 0.00003 -3.10126 D31 1.13415 0.00000 0.00000 -0.00003 -0.00003 1.13412 D32 -3.02919 0.00000 0.00000 -0.00000 -0.00000 -3.02919 D33 -0.99530 0.00000 0.00000 0.00001 0.00001 -0.99529 D34 -3.11011 0.00000 0.00000 -0.00003 -0.00003 -3.11014 D35 -0.99027 0.00000 0.00000 -0.00000 -0.00000 -0.99027 D36 1.04363 -0.00000 0.00000 0.00001 0.00001 1.04364 D37 0.94896 -0.00001 0.00000 -0.00025 -0.00025 0.94871 D38 -1.07598 -0.00000 0.00000 -0.00027 -0.00027 -1.07625 D39 3.13112 0.00000 0.00000 -0.00016 -0.00016 3.13096 D40 -1.17581 -0.00000 0.00000 -0.00023 -0.00023 -1.17604 D41 3.08243 0.00000 0.00000 -0.00025 -0.00025 3.08218 D42 1.00635 0.00000 0.00000 -0.00014 -0.00014 1.00621 D43 3.09595 -0.00000 0.00000 -0.00026 -0.00026 3.09569 D44 1.07101 -0.00000 0.00000 -0.00028 -0.00028 1.07073 D45 -1.00508 0.00000 0.00000 -0.00017 -0.00017 -1.00525 D46 -0.95402 0.00001 0.00000 0.00036 0.00036 -0.95366 D47 -3.08659 0.00000 0.00000 0.00016 0.00016 -3.08644 D48 1.20095 -0.00000 0.00000 0.00007 0.00007 1.20102 D49 1.08054 0.00001 0.00000 0.00034 0.00034 1.08088 D50 -1.05204 0.00000 0.00000 0.00014 0.00014 -1.05190 D51 -3.04768 -0.00001 0.00000 0.00005 0.00005 -3.04763 D52 -3.10954 0.00001 0.00000 0.00029 0.00029 -3.10926 D53 1.04106 0.00000 0.00000 0.00009 0.00009 1.04115 D54 -0.95458 -0.00000 0.00000 -0.00000 -0.00000 -0.95458 D55 0.98624 -0.00001 0.00000 -0.00027 -0.00027 0.98597 D56 3.08633 -0.00000 0.00000 -0.00025 -0.00025 3.08609 D57 -1.09424 -0.00000 0.00000 -0.00027 -0.00027 -1.09451 D58 3.12269 0.00000 0.00000 -0.00009 -0.00009 3.12259 D59 -1.06041 0.00000 0.00000 -0.00006 -0.00006 -1.06047 D60 1.04221 0.00000 0.00000 -0.00009 -0.00009 1.04212 D61 -1.08271 0.00000 0.00000 -0.00014 -0.00014 -1.08285 D62 1.01738 0.00000 0.00000 -0.00011 -0.00011 1.01727 D63 3.11999 0.00000 0.00000 -0.00014 -0.00014 3.11985 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000652 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-2.106132D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5376 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5297 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0979 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5338 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0998 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0969 -DE/DX = 0.0 ! ! R8 R(3,4) 1.534 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0996 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0972 -DE/DX = 0.0 ! ! R11 R(4,5) 1.547 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1008 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5366 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1001 -DE/DX = 0.0 ! ! R16 R(5,10) 1.5329 -DE/DX = 0.0 ! ! R17 R(6,7) 1.8433 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0954 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0961 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0932 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.9672 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.7124 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.8297 -DE/DX = 0.0 ! ! A4 A(6,1,20) 108.6748 -DE/DX = 0.0 ! ! A5 A(6,1,21) 109.5915 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.9581 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.9955 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.5285 -DE/DX = 0.0 ! ! A9 A(1,2,19) 109.4713 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.4361 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.7964 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.5049 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.892 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.3145 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.4342 -DE/DX = 0.0 ! ! A16 A(4,3,16) 109.4257 -DE/DX = 0.0 ! ! A17 A(4,3,17) 110.0879 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.5837 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.1445 -DE/DX = 0.0 ! ! A20 A(3,4,14) 109.3299 -DE/DX = 0.0 ! ! A21 A(3,4,15) 110.4361 -DE/DX = 0.0 ! ! A22 A(5,4,14) 108.8275 -DE/DX = 0.0 ! ! A23 A(5,4,15) 108.6307 -DE/DX = 0.0 ! ! A24 A(14,4,15) 106.2264 -DE/DX = 0.0 ! ! A25 A(4,5,6) 108.7193 -DE/DX = 0.0 ! ! A26 A(4,5,9) 108.0503 -DE/DX = 0.0 ! ! A27 A(4,5,10) 110.6978 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.1934 -DE/DX = 0.0 ! ! A29 A(6,5,10) 113.2726 -DE/DX = 0.0 ! ! A30 A(9,5,10) 108.7245 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.1135 -DE/DX = 0.0 ! ! A32 A(1,6,7) 108.4501 -DE/DX = 0.0 ! ! A33 A(1,6,8) 110.2412 -DE/DX = 0.0 ! ! A34 A(5,6,7) 111.0251 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.6202 -DE/DX = 0.0 ! ! A36 A(7,6,8) 104.0004 -DE/DX = 0.0 ! ! A37 A(5,10,11) 110.3584 -DE/DX = 0.0 ! ! A38 A(5,10,12) 111.6307 -DE/DX = 0.0 ! ! A39 A(5,10,13) 110.9223 -DE/DX = 0.0 ! ! A40 A(11,10,12) 108.1681 -DE/DX = 0.0 ! ! A41 A(11,10,13) 107.6398 -DE/DX = 0.0 ! ! A42 A(12,10,13) 107.9794 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.2867 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 65.6632 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -177.9057 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 64.8159 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -174.2342 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -57.8032 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -177.2918 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -56.3419 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 60.0892 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 56.3493 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 179.9653 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.7783 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -64.3687 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 59.2473 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 172.5038 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 179.0736 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -57.3104 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 55.9461 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.9475 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -65.783 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 177.2597 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -66.0569 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 173.2127 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 56.2554 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 176.796 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 56.0656 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -60.8917 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.6827 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 65.7755 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -177.6909 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 64.9819 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -173.5599 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -57.0263 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -178.1963 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -56.738 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 59.7955 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 54.3716 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -61.649 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 179.4001 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -67.3692 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 176.6103 -DE/DX = 0.0 ! ! D42 D(14,4,5,10) 57.6594 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 177.3848 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 61.3642 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) -57.5866 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -54.6611 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -176.8489 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 68.8092 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 61.9103 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -60.2775 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -174.6193 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -178.1637 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 59.6485 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -54.6933 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) 56.5075 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 176.8337 -DE/DX = 0.0 ! ! D57 D(4,5,10,13) -62.6953 -DE/DX = 0.0 ! ! D58 D(6,5,10,11) 178.9168 -DE/DX = 0.0 ! ! D59 D(6,5,10,12) -60.757 -DE/DX = 0.0 ! ! D60 D(6,5,10,13) 59.714 -DE/DX = 0.0 ! ! D61 D(9,5,10,11) -62.0349 -DE/DX = 0.0 ! ! D62 D(9,5,10,12) 58.2913 -DE/DX = 0.0 ! ! D63 D(9,5,10,13) 178.7623 -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 0.100301D+01 0.254940D+01 0.850389D+01 x 0.906325D-01 0.230365D+00 0.768414D+00 y -0.687796D-01 -0.174820D+00 -0.583138D+00 z 0.996538D+00 0.253295D+01 0.844900D+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 0.817114D+02 0.121084D+02 0.134724D+02 aniso 0.244152D+02 0.361795D+01 0.402552D+01 xx 0.775908D+02 0.114978D+02 0.127930D+02 yx 0.635658D+01 0.941948D+00 0.104806D+01 yy 0.729559D+02 0.108110D+02 0.120288D+02 zx 0.188054D+01 0.278668D+00 0.310060D+00 zy -0.500416D+01 -0.741541D+00 -0.825075D+00 zz 0.945875D+02 0.140164D+02 0.155954D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00188664 0.00385680 0.00452011 6 -0.26372088 0.16568918 2.89350247 6 2.33543560 0.29107929 4.16990906 6 3.90612406 2.48169351 3.10360834 6 4.21620395 2.36601992 0.19892956 6 1.58293759 2.19933718 -1.01347512 17 1.81846051 1.87671918 -4.47390901 1 0.57929694 3.98976364 -0.74456882 1 5.22189955 0.60865717 -0.27202573 6 5.77505923 4.61367729 -0.75462341 1 7.61643640 4.66708023 0.19242646 1 6.10128768 4.50466976 -2.79154733 1 4.81070547 6.40651910 -0.35561213 1 3.00454160 4.28633770 3.61115830 1 5.78995703 2.51107277 3.97036335 1 3.34279344 -1.49893941 3.85513669 1 2.12483739 0.49866602 6.22211554 1 -1.36344837 1.85598277 3.39646035 1 -1.34312806 -1.46510043 3.58055573 1 0.92828747 -1.77848482 -0.51428306 1 -1.85650785 0.00586016 -0.90669564 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.100301D+01 0.254940D+01 0.850389D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.100301D+01 0.254940D+01 0.850389D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.817114D+02 0.121084D+02 0.134724D+02 aniso 0.244152D+02 0.361795D+01 0.402552D+01 xx 0.774332D+02 0.114744D+02 0.127670D+02 yx 0.677393D+01 0.100379D+01 0.111687D+01 yy 0.724132D+02 0.107305D+02 0.119393D+02 zx -0.158308D+00 -0.234588D-01 -0.261015D-01 zy -0.287240D+01 -0.425646D+00 -0.473595D+00 zz 0.952877D+02 0.141202D+02 0.157108D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\Freq\RB3LYP\6-31G(d)\C7H13Cl1\BESSELMAN\24-Jul-2 020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C7H13Cl S,S-1-chloro-2-methylcyclohexane\\0,1\C,0.0012167601,0. 0018751946,0.0024262429\C,-0.0003534733,-0.0179590323,1.5399153141\C,1 .4306672917,0.0061957178,2.0912681549\C,2.2110517571,1.2039611337,1.53 50345814\C,2.2353847347,1.2488066558,-0.0111586071\C,0.7893801639,1.20 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At the touch of love, everyone becomes a poet. -- Plato Job cpu time: 0 days 0 hours 23 minutes 11.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 56.6 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 08:57:28 2020.