Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/510024/Gau-3620.inp" -scrdir="/scratch/webmo-13362/510024/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3621. 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 26-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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; --------------------------------------- C7H13Br R,R-1-bromo-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 H 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 Br 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 1.53375 B2 1.53762 B3 1.5297 B4 1.5366 B5 1.53396 B6 1.09745 B7 1.10079 B8 1.10007 B9 1.5329 B10 1.09777 B11 1.09315 B12 1.0961 B13 1.09544 B14 1.84334 B15 1.09785 B16 1.09527 B17 1.09981 B18 1.0969 B19 1.09962 B20 1.0972 A1 110.99541 A2 110.96699 A3 113.11325 A4 110.89191 A5 110.43626 A6 109.3297 A7 108.05052 A8 110.69774 A9 110.92222 A10 111.63084 A11 110.35826 A12 110.24111 A13 108.45043 A14 109.7124 A15 110.82985 A16 109.43616 A17 110.79649 A18 109.31447 A19 110.43426 D1 55.28731 D2 -56.34994 D3 -54.94751 D4 177.69036 D5 -65.77599 D6 61.64893 D7 -179.39989 D8 62.69494 D9 -176.83381 D10 -56.50768 D11 66.77794 D12 -179.96549 D13 -64.81538 D14 177.29222 D15 66.05681 D16 -176.79613 D17 65.78309 D18 -177.25953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 estimate D2E/DX2 ! ! R2 R(1,6) 1.534 estimate D2E/DX2 ! ! R3 R(1,20) 1.0996 estimate D2E/DX2 ! ! R4 R(1,21) 1.0972 estimate D2E/DX2 ! ! R5 R(2,3) 1.5376 estimate D2E/DX2 ! ! R6 R(2,18) 1.0998 estimate D2E/DX2 ! ! R7 R(2,19) 1.0969 estimate D2E/DX2 ! ! R8 R(3,4) 1.5297 estimate D2E/DX2 ! ! R9 R(3,16) 1.0979 estimate D2E/DX2 ! ! R10 R(3,17) 1.0953 estimate D2E/DX2 ! ! R11 R(4,5) 1.5366 estimate D2E/DX2 ! ! R12 R(4,14) 1.0954 estimate D2E/DX2 ! ! R13 R(4,15) 1.8433 estimate D2E/DX2 ! ! R14 R(5,6) 1.547 estimate D2E/DX2 ! ! R15 R(5,9) 1.1001 estimate D2E/DX2 ! ! R16 R(5,10) 1.5329 estimate D2E/DX2 ! ! R17 R(6,7) 1.0974 estimate D2E/DX2 ! ! R18 R(6,8) 1.1008 estimate D2E/DX2 ! ! R19 R(10,11) 1.0978 estimate D2E/DX2 ! ! R20 R(10,12) 1.0932 estimate D2E/DX2 ! ! R21 R(10,13) 1.0961 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.8919 estimate D2E/DX2 ! ! A2 A(2,1,20) 109.3145 estimate D2E/DX2 ! ! A3 A(2,1,21) 110.4343 estimate D2E/DX2 ! ! A4 A(6,1,20) 109.4259 estimate D2E/DX2 ! ! A5 A(6,1,21) 110.0878 estimate D2E/DX2 ! ! A6 A(20,1,21) 106.5837 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.9954 estimate D2E/DX2 ! ! A8 A(1,2,18) 109.4362 estimate D2E/DX2 ! ! A9 A(1,2,19) 110.7965 estimate D2E/DX2 ! ! A10 A(3,2,18) 109.5284 estimate D2E/DX2 ! ! A11 A(3,2,19) 109.4713 estimate D2E/DX2 ! ! A12 A(18,2,19) 106.5048 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.967 estimate D2E/DX2 ! ! A14 A(2,3,16) 109.7124 estimate D2E/DX2 ! ! A15 A(2,3,17) 110.8299 estimate D2E/DX2 ! ! A16 A(4,3,16) 108.675 estimate D2E/DX2 ! ! A17 A(4,3,17) 109.5914 estimate D2E/DX2 ! ! A18 A(16,3,17) 106.9581 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.1132 estimate D2E/DX2 ! ! A20 A(3,4,14) 110.2411 estimate D2E/DX2 ! ! A21 A(3,4,15) 108.4504 estimate D2E/DX2 ! ! A22 A(5,4,14) 109.6206 estimate D2E/DX2 ! ! A23 A(5,4,15) 111.0247 estimate D2E/DX2 ! ! A24 A(14,4,15) 104.0004 estimate D2E/DX2 ! ! A25 A(4,5,6) 108.7194 estimate D2E/DX2 ! ! A26 A(4,5,9) 107.193 estimate D2E/DX2 ! ! A27 A(4,5,10) 113.2725 estimate D2E/DX2 ! ! A28 A(6,5,9) 108.0505 estimate D2E/DX2 ! ! A29 A(6,5,10) 110.6977 estimate D2E/DX2 ! ! A30 A(9,5,10) 108.7247 estimate D2E/DX2 ! ! A31 A(1,6,5) 113.1446 estimate D2E/DX2 ! ! A32 A(1,6,7) 110.4363 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.3297 estimate D2E/DX2 ! ! A34 A(5,6,7) 108.6305 estimate D2E/DX2 ! ! A35 A(5,6,8) 108.8275 estimate D2E/DX2 ! ! A36 A(7,6,8) 106.2265 estimate D2E/DX2 ! ! A37 A(5,10,11) 110.9222 estimate D2E/DX2 ! ! A38 A(5,10,12) 111.6308 estimate D2E/DX2 ! ! A39 A(5,10,13) 110.3583 estimate D2E/DX2 ! ! A40 A(11,10,12) 107.9796 estimate D2E/DX2 ! ! A41 A(11,10,13) 107.6398 estimate D2E/DX2 ! ! A42 A(12,10,13) 108.168 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.9475 estimate D2E/DX2 ! ! D2 D(6,1,2,18) 66.0568 estimate D2E/DX2 ! ! D3 D(6,1,2,19) -176.7961 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 65.7831 estimate D2E/DX2 ! ! D5 D(20,1,2,18) -173.2126 estimate D2E/DX2 ! ! D6 D(20,1,2,19) -56.0655 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -177.2595 estimate D2E/DX2 ! ! D8 D(21,1,2,18) -56.2552 estimate D2E/DX2 ! ! D9 D(21,1,2,19) 60.8919 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.6822 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 177.6904 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -65.776 estimate D2E/DX2 ! ! D13 D(20,1,6,5) -64.9824 estimate D2E/DX2 ! ! D14 D(20,1,6,7) 57.0258 estimate D2E/DX2 ! ! D15 D(20,1,6,8) 173.5594 estimate D2E/DX2 ! ! D16 D(21,1,6,5) 178.1957 estimate D2E/DX2 ! ! D17 D(21,1,6,7) -59.7962 estimate D2E/DX2 ! ! D18 D(21,1,6,8) 56.7375 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 55.2873 estimate D2E/DX2 ! ! D20 D(1,2,3,16) -64.8154 estimate D2E/DX2 ! ! D21 D(1,2,3,17) 177.2922 estimate D2E/DX2 ! ! D22 D(18,2,3,4) -65.6626 estimate D2E/DX2 ! ! D23 D(18,2,3,16) 174.2347 estimate D2E/DX2 ! ! D24 D(18,2,3,17) 56.3423 estimate D2E/DX2 ! ! D25 D(19,2,3,4) 177.9064 estimate D2E/DX2 ! ! D26 D(19,2,3,16) 57.8037 estimate D2E/DX2 ! ! D27 D(19,2,3,17) -60.0887 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -56.3499 estimate D2E/DX2 ! ! D29 D(2,3,4,14) 66.7779 estimate D2E/DX2 ! ! D30 D(2,3,4,15) -179.9655 estimate D2E/DX2 ! ! D31 D(16,3,4,5) 64.368 estimate D2E/DX2 ! ! D32 D(16,3,4,14) -172.5041 estimate D2E/DX2 ! ! D33 D(16,3,4,15) -59.2475 estimate D2E/DX2 ! ! D34 D(17,3,4,5) -179.0742 estimate D2E/DX2 ! ! D35 D(17,3,4,14) -55.9464 estimate D2E/DX2 ! ! D36 D(17,3,4,15) 57.3102 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 54.6614 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -61.9101 estimate D2E/DX2 ! ! D39 D(3,4,5,10) 178.1639 estimate D2E/DX2 ! ! D40 D(14,4,5,6) -68.809 estimate D2E/DX2 ! ! D41 D(14,4,5,9) 174.6194 estimate D2E/DX2 ! ! D42 D(14,4,5,10) 54.6935 estimate D2E/DX2 ! ! D43 D(15,4,5,6) 176.8491 estimate D2E/DX2 ! ! D44 D(15,4,5,9) 60.2776 estimate D2E/DX2 ! ! D45 D(15,4,5,10) -59.6483 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -54.3714 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -177.3847 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 67.3692 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 61.6489 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -61.3644 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -176.6105 estimate D2E/DX2 ! ! D52 D(10,5,6,1) -179.3999 estimate D2E/DX2 ! ! D53 D(10,5,6,7) 57.5867 estimate D2E/DX2 ! ! D54 D(10,5,6,8) -57.6594 estimate D2E/DX2 ! ! D55 D(4,5,10,11) -59.7144 estimate D2E/DX2 ! ! D56 D(4,5,10,12) 60.7568 estimate D2E/DX2 ! ! D57 D(4,5,10,13) -178.9171 estimate D2E/DX2 ! ! D58 D(6,5,10,11) 62.6949 estimate D2E/DX2 ! ! D59 D(6,5,10,12) -176.8338 estimate D2E/DX2 ! ! D60 D(6,5,10,13) -56.5077 estimate D2E/DX2 ! ! D61 D(9,5,10,11) -178.7624 estimate D2E/DX2 ! ! D62 D(9,5,10,12) -58.2912 estimate D2E/DX2 ! ! D63 D(9,5,10,13) 62.035 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 1.533753 3 6 0 1.435536 0.000000 2.084672 4 6 0 2.238010 1.174178 1.521370 5 6 0 2.275398 1.197586 -0.014595 6 6 0 0.823074 1.173182 -0.547020 7 1 0 0.852159 1.142480 -1.643651 8 1 0 0.330405 2.120315 -0.278776 9 1 0 2.773995 0.273216 -0.341851 10 6 0 3.040943 2.397582 -0.583579 11 1 0 2.585314 3.342454 -0.259985 12 1 0 4.085479 2.398829 -0.261197 13 1 0 3.021477 2.377557 -1.679326 14 1 0 1.834935 2.122158 1.893995 15 35 0 3.941108 1.107046 2.223413 16 1 0 1.938831 -0.935270 1.806750 17 1 0 1.432780 0.048361 3.178874 18 1 0 -0.534229 0.888955 1.899720 19 1 0 -0.541095 -0.871046 1.923205 20 1 0 0.425669 -0.946410 -0.363703 21 1 0 -1.026978 0.049158 -0.383067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533753 0.000000 3 C 2.531130 1.537620 0.000000 4 C 2.949907 2.527358 1.529695 0.000000 5 C 2.571354 3.001505 2.558613 1.536598 0.000000 6 C 1.533961 2.526544 2.945720 2.506050 1.547036 7 H 2.175551 3.482432 3.942839 3.455279 2.163902 8 H 2.163937 2.808944 3.361984 2.788308 2.168921 9 H 2.808302 3.359700 2.784624 2.137898 1.100071 10 C 3.916159 4.413483 3.930050 2.563637 1.532904 11 H 4.233608 4.590571 4.241628 2.827591 2.180991 12 H 4.744865 5.066297 4.275474 2.844373 2.186364 13 H 4.195502 5.010586 4.726062 3.508048 2.172624 14 H 3.384931 2.828483 2.167818 1.095439 2.166000 15 Br 4.658481 4.151326 2.742752 1.843342 2.791319 16 H 2.810363 2.169867 1.097851 2.149585 2.824827 17 H 3.487182 2.182114 1.095274 2.159439 3.496994 18 H 2.164389 1.099806 2.168968 2.812439 3.413775 19 H 2.179501 1.096895 2.166071 3.473880 3.995866 20 H 1.099621 2.162689 2.812483 3.366745 2.853085 21 H 1.097197 2.175155 3.486563 3.943691 3.515728 6 7 8 9 10 6 C 0.000000 7 H 1.097446 0.000000 8 H 1.100790 1.758202 0.000000 9 H 2.158270 2.478660 3.063803 0.000000 10 C 2.533661 2.736752 2.741678 2.154675 0.000000 11 H 2.809559 3.123819 2.564876 3.076121 1.097767 12 H 3.496740 3.734160 3.765429 2.498945 1.093154 13 H 2.750566 2.496523 3.044598 2.505661 1.096103 14 H 2.807664 3.800074 2.642830 3.049497 2.769240 15 Br 4.171548 4.949449 4.508308 2.939048 3.217916 16 H 3.351226 4.171710 4.033987 2.602772 4.246908 17 H 3.939448 4.979053 4.178944 3.774245 4.718165 18 H 2.812400 3.813375 2.647582 4.043281 4.607015 19 H 3.484514 4.326420 3.815296 4.174882 5.458837 20 H 2.164303 2.486689 3.069380 2.646243 4.250916 21 H 2.170945 2.513082 2.478519 3.807794 4.701413 11 12 13 14 15 11 H 0.000000 12 H 1.772265 0.000000 13 H 1.770817 1.773032 0.000000 14 H 2.586856 3.128314 3.773822 0.000000 15 Br 3.605897 2.804075 4.206102 2.361130 0.000000 16 H 4.794607 4.472216 4.929469 3.060437 2.890289 17 H 4.899504 4.939190 5.617047 2.472504 2.885381 18 H 4.518356 5.318927 5.260091 2.670910 4.492324 19 H 5.682811 6.071976 6.018603 3.821734 4.908474 20 H 4.803039 4.959369 4.417900 4.061939 4.823708 21 H 4.889744 5.627879 4.846825 4.203913 5.709180 16 17 18 19 20 16 H 0.000000 17 H 1.762482 0.000000 18 H 3.074486 2.492380 0.000000 19 H 2.483490 2.513603 1.760171 0.000000 20 H 2.645874 3.814930 3.068070 2.484001 0.000000 21 H 3.815812 4.328722 2.481769 2.530168 1.761169 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] 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 -2.792155 -0.275750 -0.352265 2 6 0 -2.099551 -1.482740 0.292617 3 6 0 -0.598366 -1.498956 -0.039732 4 6 0 0.066866 -0.183345 0.368436 5 6 0 -0.589742 1.048994 -0.272921 6 6 0 -2.101785 1.032495 0.053842 7 1 0 -2.577361 1.887237 -0.443785 8 1 0 -2.233412 1.193638 1.134788 9 1 0 -0.475336 0.948403 -1.362392 10 6 0 0.045532 2.372392 0.168482 11 1 0 -0.029210 2.499515 1.256300 12 1 0 1.102628 2.423033 -0.105323 13 1 0 -0.470006 3.218135 -0.300965 14 1 0 0.060697 -0.077838 1.458765 15 35 0 1.857174 -0.277241 -0.060394 16 1 0 -0.459620 -1.642937 -1.119221 17 1 0 -0.097615 -2.334522 0.460971 18 1 0 -2.234183 -1.442246 1.383400 19 1 0 -2.558586 -2.420578 -0.043425 20 1 0 -2.761951 -0.380856 -1.446435 21 1 0 -3.851914 -0.246098 -0.069650 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3262721 0.9348687 0.7009632 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 634.2296221146 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= 161 RedAO= T EigKep= 7.39D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2846.29697465 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0065 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88948 -61.85182 -56.37219 -56.36843 -56.36833 Alpha occ. eigenvalues -- -10.23007 -10.19561 -10.18802 -10.18549 -10.18461 Alpha occ. eigenvalues -- -10.18398 -10.17332 -8.56366 -6.51693 -6.50484 Alpha occ. eigenvalues -- -6.50473 -2.63294 -2.62930 -2.62922 -2.61956 Alpha occ. eigenvalues -- -2.61956 -0.86089 -0.79419 -0.76769 -0.71308 Alpha occ. eigenvalues -- -0.67139 -0.60751 -0.58761 -0.56230 -0.47256 Alpha occ. eigenvalues -- -0.45540 -0.45124 -0.43693 -0.42337 -0.39375 Alpha occ. eigenvalues -- -0.38120 -0.37122 -0.36178 -0.35537 -0.34002 Alpha occ. eigenvalues -- -0.32576 -0.31418 -0.30577 -0.26267 -0.25965 Alpha virt. eigenvalues -- 0.04259 0.09315 0.10318 0.10944 0.12871 Alpha virt. eigenvalues -- 0.14850 0.15727 0.16143 0.16661 0.16970 Alpha virt. eigenvalues -- 0.17789 0.18281 0.18676 0.19016 0.20725 Alpha virt. eigenvalues -- 0.23814 0.24657 0.25289 0.25523 0.26302 Alpha virt. eigenvalues -- 0.27822 0.32952 0.44353 0.44818 0.46223 Alpha virt. eigenvalues -- 0.47089 0.48533 0.49804 0.51396 0.52544 Alpha virt. eigenvalues -- 0.54160 0.54692 0.57561 0.59444 0.61780 Alpha virt. eigenvalues -- 0.63812 0.64314 0.66707 0.67873 0.69059 Alpha virt. eigenvalues -- 0.73905 0.75851 0.76598 0.79437 0.82037 Alpha virt. eigenvalues -- 0.82321 0.83360 0.85505 0.87745 0.88878 Alpha virt. eigenvalues -- 0.90154 0.90753 0.91257 0.92560 0.93202 Alpha virt. eigenvalues -- 0.94790 0.95287 0.95537 0.97557 0.99424 Alpha virt. eigenvalues -- 0.99779 1.09238 1.11773 1.18942 1.19899 Alpha virt. eigenvalues -- 1.34421 1.38157 1.41220 1.42883 1.50958 Alpha virt. eigenvalues -- 1.54934 1.60384 1.63874 1.69868 1.70916 Alpha virt. eigenvalues -- 1.72468 1.75235 1.80779 1.88076 1.88807 Alpha virt. eigenvalues -- 1.89291 1.90676 1.96094 1.97886 1.98826 Alpha virt. eigenvalues -- 2.00779 2.02043 2.07742 2.09069 2.13385 Alpha virt. eigenvalues -- 2.18931 2.22253 2.24381 2.29699 2.32791 Alpha virt. eigenvalues -- 2.37273 2.38188 2.40033 2.42565 2.45085 Alpha virt. eigenvalues -- 2.51447 2.62204 2.65162 2.71097 2.72951 Alpha virt. eigenvalues -- 2.78259 2.79778 4.12259 4.22641 4.24231 Alpha virt. eigenvalues -- 4.33062 4.54674 4.54749 4.61766 8.66768 Alpha virt. eigenvalues -- 73.72112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.997160 0.381300 -0.043537 -0.012448 -0.035114 0.375761 2 C 0.381300 5.030168 0.349125 -0.036817 -0.011930 -0.046032 3 C -0.043537 0.349125 5.077777 0.368881 -0.035638 -0.012707 4 C -0.012448 -0.036817 0.368881 5.021839 0.369673 -0.039019 5 C -0.035114 -0.011930 -0.035638 0.369673 4.952913 0.363646 6 C 0.375761 -0.046032 -0.012707 -0.039019 0.363646 5.056209 7 H -0.030871 0.004845 0.000081 0.005013 -0.032035 0.365651 8 H -0.040636 -0.004621 -0.000779 -0.007642 -0.039774 0.366619 9 H -0.003267 -0.000538 -0.006082 -0.051070 0.371175 -0.044452 10 C 0.004178 0.000091 0.004616 -0.044988 0.377370 -0.046659 11 H 0.000051 -0.000027 0.000059 -0.006519 -0.034764 -0.005860 12 H -0.000156 -0.000008 0.000079 -0.006149 -0.027645 0.004635 13 H 0.000062 -0.000005 -0.000119 0.004822 -0.030187 -0.003752 14 H -0.000559 -0.002034 -0.045859 0.363881 -0.045550 -0.004186 15 Br 0.000015 0.006407 -0.067875 0.258643 -0.061806 0.005944 16 H -0.004514 -0.037477 0.370694 -0.041175 -0.007555 -0.000598 17 H 0.004606 -0.030993 0.370778 -0.034280 0.004817 -0.000016 18 H -0.041003 0.372065 -0.039495 -0.005358 -0.001002 -0.004467 19 H -0.031453 0.367704 -0.030184 0.004466 0.000154 0.004807 20 H 0.372400 -0.040649 -0.004436 -0.001118 -0.005020 -0.039780 21 H 0.368463 -0.032676 0.004715 0.000203 0.004314 -0.031182 7 8 9 10 11 12 1 C -0.030871 -0.040636 -0.003267 0.004178 0.000051 -0.000156 2 C 0.004845 -0.004621 -0.000538 0.000091 -0.000027 -0.000008 3 C 0.000081 -0.000779 -0.006082 0.004616 0.000059 0.000079 4 C 0.005013 -0.007642 -0.051070 -0.044988 -0.006519 -0.006149 5 C -0.032035 -0.039774 0.371175 0.377370 -0.034764 -0.027645 6 C 0.365651 0.366619 -0.044452 -0.046659 -0.005860 0.004635 7 H 0.599699 -0.036555 -0.004981 -0.004109 -0.000334 -0.000065 8 H -0.036555 0.616740 0.006311 -0.004737 0.005246 -0.000031 9 H -0.004981 0.006311 0.624864 -0.043337 0.005593 -0.002856 10 C -0.004109 -0.004737 -0.043337 5.123816 0.371444 0.369264 11 H -0.000334 0.005246 0.005593 0.371444 0.580749 -0.029279 12 H -0.000065 -0.000031 -0.002856 0.369264 -0.029279 0.538603 13 H 0.004660 -0.000291 -0.003464 0.368754 -0.031287 -0.027711 14 H -0.000116 0.005087 0.007114 -0.006232 0.005662 0.000059 15 Br -0.000192 -0.000056 0.000953 -0.013881 0.000160 0.012689 16 H -0.000038 0.000162 0.005748 -0.000024 0.000007 0.000002 17 H 0.000014 -0.000029 -0.000089 -0.000133 0.000000 -0.000001 18 H -0.000054 0.004984 0.000151 -0.000031 -0.000006 0.000001 19 H -0.000166 -0.000047 -0.000024 0.000007 -0.000000 -0.000000 20 H -0.004135 0.005956 0.004739 0.000013 0.000005 0.000002 21 H -0.002363 -0.004334 -0.000045 -0.000146 0.000001 0.000002 13 14 15 16 17 18 1 C 0.000062 -0.000559 0.000015 -0.004514 0.004606 -0.041003 2 C -0.000005 -0.002034 0.006407 -0.037477 -0.030993 0.372065 3 C -0.000119 -0.045859 -0.067875 0.370694 0.370778 -0.039495 4 C 0.004822 0.363881 0.258643 -0.041175 -0.034280 -0.005358 5 C -0.030187 -0.045550 -0.061806 -0.007555 0.004817 -0.001002 6 C -0.003752 -0.004186 0.005944 -0.000598 -0.000016 -0.004467 7 H 0.004660 -0.000116 -0.000192 -0.000038 0.000014 -0.000054 8 H -0.000291 0.005087 -0.000056 0.000162 -0.000029 0.004984 9 H -0.003464 0.007114 0.000953 0.005748 -0.000089 0.000151 10 C 0.368754 -0.006232 -0.013881 -0.000024 -0.000133 -0.000031 11 H -0.031287 0.005662 0.000160 0.000007 0.000000 -0.000006 12 H -0.027711 0.000059 0.012689 0.000002 -0.000001 0.000001 13 H 0.575784 -0.000090 0.000264 0.000001 0.000002 0.000000 14 H -0.000090 0.612021 -0.057611 0.006335 -0.005062 0.004502 15 Br 0.000264 -0.057611 35.066725 0.000489 0.000076 -0.000047 16 H 0.000001 0.006335 0.000489 0.589809 -0.034740 0.005637 17 H 0.000002 -0.005062 0.000076 -0.034740 0.580939 -0.003981 18 H 0.000000 0.004502 -0.000047 0.005637 -0.003981 0.610725 19 H -0.000000 -0.000076 -0.000213 -0.004271 -0.002427 -0.036092 20 H -0.000002 0.000137 -0.000064 0.004726 -0.000039 0.005960 21 H -0.000005 -0.000014 0.000011 -0.000034 -0.000152 -0.004365 19 20 21 1 C -0.031453 0.372400 0.368463 2 C 0.367704 -0.040649 -0.032676 3 C -0.030184 -0.004436 0.004715 4 C 0.004466 -0.001118 0.000203 5 C 0.000154 -0.005020 0.004314 6 C 0.004807 -0.039780 -0.031182 7 H -0.000166 -0.004135 -0.002363 8 H -0.000047 0.005956 -0.004334 9 H -0.000024 0.004739 -0.000045 10 C 0.000007 0.000013 -0.000146 11 H -0.000000 0.000005 0.000001 12 H -0.000000 0.000002 0.000002 13 H -0.000000 -0.000002 -0.000005 14 H -0.000076 0.000137 -0.000014 15 Br -0.000213 -0.000064 0.000011 16 H -0.004271 0.004726 -0.000034 17 H -0.002427 -0.000039 -0.000152 18 H -0.036092 0.005960 -0.004365 19 H 0.596006 -0.004232 -0.002187 20 H -0.004232 0.609820 -0.036677 21 H -0.002187 -0.036677 0.601557 Mulliken charges: 1 1 C -0.260437 2 C -0.267898 3 C -0.260096 4 C -0.110836 5 C -0.076043 6 C -0.264562 7 H 0.136051 8 H 0.128427 9 H 0.133556 10 C -0.455277 11 H 0.139097 12 H 0.168564 13 H 0.142563 14 H 0.162590 15 Br -0.150631 16 H 0.146816 17 H 0.150707 18 H 0.131875 19 H 0.138228 20 H 0.132394 21 H 0.134912 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006869 2 C 0.002206 3 C 0.037426 4 C 0.051755 5 C 0.057512 6 C -0.000084 10 C -0.005052 15 Br -0.150631 Electronic spatial extent (au): = 1602.9288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9779 Y= 0.1097 Z= 0.2516 Tot= 1.9969 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.1541 YY= -62.8424 ZZ= -62.6886 XY= 0.5744 XZ= -0.0204 YZ= -0.2993 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5924 YY= 0.7193 ZZ= 0.8731 XY= 0.5744 XZ= -0.0204 YZ= -0.2993 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.0138 YYY= -10.2297 ZZZ= -0.6769 XYY= 17.6374 XXY= -2.4940 XXZ= -2.3010 XZZ= 18.2439 YZZ= -2.9250 YYZ= -1.7757 XYZ= 0.0660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1166.8524 YYYY= -655.5790 ZZZZ= -134.5385 XXXY= -15.9261 XXXZ= -11.0100 YYYX= -16.2642 YYYZ= -4.1963 ZZZX= -3.2035 ZZZY= 1.6721 XXYY= -307.9207 XXZZ= -223.3918 YYZZ= -132.4493 XXYZ= -0.3043 YYXZ= 1.8400 ZZXY= -5.7014 N-N= 6.342296221146D+02 E-N=-8.036926826386D+03 KE= 2.828001493646D+03 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 0.000185084 0.000179947 0.000191089 2 6 -0.000041299 -0.001462165 0.000999271 3 6 -0.008134704 -0.000020960 -0.002882195 4 6 -0.037978627 0.003872122 -0.014375588 5 6 -0.007145842 0.000552515 -0.002916828 6 6 0.001007997 0.000132848 -0.001646156 7 1 -0.000553542 -0.000091919 -0.000228843 8 1 0.000100382 0.000000090 0.000066804 9 1 0.000325081 -0.000108849 0.000051414 10 6 0.000118660 -0.000148543 -0.000741872 11 1 -0.000115985 -0.000017027 0.000054987 12 1 -0.000067023 0.000154284 0.000019040 13 1 -0.000031108 0.000000797 0.000058339 14 1 -0.005104828 -0.000619889 -0.002457783 15 35 0.057119052 -0.002152943 0.023831638 16 1 0.000352083 -0.000059872 0.000155877 17 1 0.000306831 -0.000060163 0.000068393 18 1 0.000117818 0.000036543 0.000044869 19 1 -0.000505927 -0.000089485 -0.000232369 20 1 0.000040337 -0.000063767 -0.000023603 21 1 0.000005562 -0.000033565 -0.000036485 ------------------------------------------------------------------- Cartesian Forces: Max 0.057119052 RMS 0.009490812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061928204 RMS 0.005624113 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 --- 0.00331 0.00460 0.00514 0.00599 0.01841 Eigenvalues --- 0.01922 0.03533 0.03682 0.04028 0.04219 Eigenvalues --- 0.04381 0.04721 0.04819 0.04855 0.05433 Eigenvalues --- 0.05444 0.05576 0.05594 0.05988 0.06512 Eigenvalues --- 0.08029 0.08035 0.08039 0.08384 0.08456 Eigenvalues --- 0.08781 0.10278 0.12029 0.13037 0.15434 Eigenvalues --- 0.16000 0.16000 0.16000 0.17244 0.17394 Eigenvalues --- 0.21008 0.21324 0.26834 0.27513 0.27958 Eigenvalues --- 0.28416 0.28961 0.29157 0.29280 0.33595 Eigenvalues --- 0.33674 0.33704 0.33724 0.33921 0.33930 Eigenvalues --- 0.33966 0.33994 0.34028 0.34117 0.34192 Eigenvalues --- 0.34210 0.34451 RFO step: Lambda=-1.78302946D-02 EMin= 3.30694880D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02384123 RMS(Int)= 0.00605603 Iteration 2 RMS(Cart)= 0.00592540 RMS(Int)= 0.00014394 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.00014391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89837 -0.00022 0.00000 -0.00182 -0.00190 2.89647 R2 2.89877 -0.00001 0.00000 -0.00158 -0.00167 2.89709 R3 2.07798 0.00008 0.00000 0.00022 0.00022 2.07820 R4 2.07340 0.00001 0.00000 0.00002 0.00002 2.07342 R5 2.90568 -0.00016 0.00000 -0.00042 -0.00043 2.90525 R6 2.07833 -0.00001 0.00000 -0.00003 -0.00003 2.07830 R7 2.07283 0.00024 0.00000 0.00066 0.00066 2.07350 R8 2.89070 0.00461 0.00000 0.01631 0.01640 2.90710 R9 2.07464 0.00017 0.00000 0.00048 0.00048 2.07512 R10 2.06977 0.00007 0.00000 0.00018 0.00018 2.06995 R11 2.90375 0.00523 0.00000 0.01822 0.01830 2.92205 R12 2.07008 0.00051 0.00000 0.00141 0.00141 2.07149 R13 3.48341 0.06193 0.00000 0.26801 0.26801 3.75142 R14 2.92347 0.00011 0.00000 0.00022 0.00022 2.92370 R15 2.07883 0.00022 0.00000 0.00063 0.00063 2.07946 R16 2.89677 0.00017 0.00000 0.00055 0.00055 2.89732 R17 2.07387 0.00022 0.00000 0.00061 0.00061 2.07448 R18 2.08019 -0.00003 0.00000 -0.00008 -0.00008 2.08011 R19 2.07448 0.00005 0.00000 0.00014 0.00014 2.07462 R20 2.06576 -0.00006 0.00000 -0.00016 -0.00016 2.06560 R21 2.07133 -0.00006 0.00000 -0.00016 -0.00016 2.07118 A1 1.93543 0.00099 0.00000 -0.00085 -0.00104 1.93439 A2 1.90790 -0.00029 0.00000 0.00102 0.00108 1.90898 A3 1.92744 -0.00029 0.00000 -0.00043 -0.00039 1.92705 A4 1.90984 -0.00042 0.00000 0.00091 0.00096 1.91081 A5 1.92139 -0.00018 0.00000 -0.00054 -0.00048 1.92092 A6 1.86024 0.00015 0.00000 -0.00004 -0.00007 1.86016 A7 1.93724 -0.00022 0.00000 -0.00038 -0.00039 1.93685 A8 1.91002 0.00032 0.00000 -0.00008 -0.00009 1.90993 A9 1.93376 -0.00040 0.00000 -0.00181 -0.00180 1.93197 A10 1.91163 -0.00026 0.00000 -0.00111 -0.00111 1.91053 A11 1.91063 0.00062 0.00000 0.00368 0.00369 1.91432 A12 1.85886 -0.00006 0.00000 -0.00031 -0.00031 1.85855 A13 1.93674 0.00255 0.00000 0.01895 0.01911 1.95585 A14 1.91484 -0.00051 0.00000 -0.00138 -0.00142 1.91343 A15 1.93435 -0.00062 0.00000 -0.00379 -0.00384 1.93050 A16 1.89674 -0.00074 0.00000 -0.00541 -0.00552 1.89122 A17 1.91273 -0.00107 0.00000 -0.00591 -0.00596 1.90677 A18 1.86677 0.00028 0.00000 -0.00340 -0.00341 1.86336 A19 1.97420 -0.00411 0.00000 -0.01795 -0.01833 1.95587 A20 1.92407 -0.00059 0.00000 -0.02233 -0.02320 1.90087 A21 1.89282 0.00232 0.00000 0.01902 0.01910 1.91192 A22 1.91324 -0.00038 0.00000 -0.02153 -0.02242 1.89082 A23 1.93775 0.00244 0.00000 0.02142 0.02151 1.95925 A24 1.81515 0.00077 0.00000 0.02511 0.02548 1.84062 A25 1.89751 0.00210 0.00000 0.01703 0.01715 1.91467 A26 1.87087 -0.00051 0.00000 -0.00499 -0.00504 1.86583 A27 1.97698 -0.00046 0.00000 -0.00030 -0.00031 1.97667 A28 1.88584 -0.00031 0.00000 -0.00114 -0.00116 1.88468 A29 1.93204 -0.00126 0.00000 -0.00809 -0.00820 1.92384 A30 1.89760 0.00046 0.00000 -0.00257 -0.00257 1.89503 A31 1.97475 -0.00017 0.00000 0.00137 0.00135 1.97610 A32 1.92748 -0.00054 0.00000 -0.00252 -0.00249 1.92498 A33 1.90816 0.00038 0.00000 -0.00060 -0.00062 1.90754 A34 1.89596 0.00053 0.00000 0.00353 0.00352 1.89948 A35 1.89940 -0.00014 0.00000 -0.00134 -0.00132 1.89808 A36 1.85400 -0.00005 0.00000 -0.00054 -0.00054 1.85346 A37 1.93596 -0.00022 0.00000 -0.00153 -0.00153 1.93443 A38 1.94833 0.00021 0.00000 0.00136 0.00136 1.94969 A39 1.92612 -0.00001 0.00000 0.00001 0.00001 1.92613 A40 1.88460 -0.00002 0.00000 -0.00028 -0.00028 1.88432 A41 1.87867 0.00006 0.00000 -0.00003 -0.00003 1.87864 A42 1.88789 -0.00001 0.00000 0.00046 0.00046 1.88835 D1 -0.95901 0.00041 0.00000 -0.00114 -0.00113 -0.96015 D2 1.15291 0.00016 0.00000 -0.00281 -0.00282 1.15009 D3 -3.08567 0.00004 0.00000 -0.00431 -0.00432 -3.08999 D4 1.14813 0.00033 0.00000 0.00012 0.00012 1.14825 D5 -3.02313 0.00008 0.00000 -0.00156 -0.00157 -3.02470 D6 -0.97853 -0.00004 0.00000 -0.00305 -0.00307 -0.98160 D7 -3.09376 0.00016 0.00000 0.00042 0.00045 -3.09331 D8 -0.98184 -0.00009 0.00000 -0.00126 -0.00124 -0.98308 D9 1.06276 -0.00020 0.00000 -0.00275 -0.00274 1.06003 D10 0.97184 -0.00012 0.00000 0.00156 0.00158 0.97341 D11 3.10128 0.00005 0.00000 0.00524 0.00526 3.10654 D12 -1.14801 -0.00010 0.00000 0.00278 0.00280 -1.14521 D13 -1.13416 -0.00011 0.00000 0.00024 0.00026 -1.13390 D14 0.99529 0.00006 0.00000 0.00392 0.00394 0.99922 D15 3.02918 -0.00009 0.00000 0.00146 0.00148 3.03066 D16 3.11010 0.00006 0.00000 0.00007 0.00006 3.11016 D17 -1.04364 0.00023 0.00000 0.00375 0.00374 -1.03991 D18 0.99026 0.00008 0.00000 0.00129 0.00128 0.99154 D19 0.96495 0.00037 0.00000 -0.00040 -0.00041 0.96453 D20 -1.13124 -0.00000 0.00000 -0.00482 -0.00486 -1.13610 D21 3.09433 0.00034 0.00000 0.00251 0.00251 3.09684 D22 -1.14603 0.00028 0.00000 0.00067 0.00067 -1.14535 D23 3.04097 -0.00010 0.00000 -0.00375 -0.00377 3.03720 D24 0.98336 0.00025 0.00000 0.00359 0.00360 0.98696 D25 3.10505 0.00014 0.00000 -0.00042 -0.00042 3.10463 D26 1.00887 -0.00023 0.00000 -0.00484 -0.00487 1.00400 D27 -1.04875 0.00011 0.00000 0.00249 0.00250 -1.04624 D28 -0.98349 0.00187 0.00000 0.02514 0.02491 -0.95858 D29 1.16549 -0.00203 0.00000 -0.03258 -0.03236 1.13313 D30 -3.14099 -0.00016 0.00000 -0.00407 -0.00413 3.13807 D31 1.12343 0.00234 0.00000 0.03170 0.03148 1.15491 D32 -3.01076 -0.00156 0.00000 -0.02603 -0.02580 -3.03656 D33 -1.03406 0.00032 0.00000 0.00249 0.00244 -1.03162 D34 -3.12544 0.00167 0.00000 0.02128 0.02106 -3.10437 D35 -0.97645 -0.00223 0.00000 -0.03645 -0.03621 -1.01266 D36 1.00025 -0.00036 0.00000 -0.00793 -0.00797 0.99228 D37 0.95402 -0.00191 0.00000 -0.02683 -0.02660 0.92742 D38 -1.08054 -0.00236 0.00000 -0.03161 -0.03139 -1.11193 D39 3.10955 -0.00230 0.00000 -0.02486 -0.02464 3.08491 D40 -1.20094 0.00206 0.00000 0.03099 0.03078 -1.17016 D41 3.04768 0.00161 0.00000 0.02621 0.02599 3.07368 D42 0.95458 0.00167 0.00000 0.03296 0.03275 0.98733 D43 3.08660 -0.00003 0.00000 0.00102 0.00107 3.08767 D44 1.05204 -0.00047 0.00000 -0.00376 -0.00371 1.04833 D45 -1.04106 -0.00042 0.00000 0.00299 0.00304 -1.03802 D46 -0.94896 -0.00053 0.00000 0.00227 0.00228 -0.94668 D47 -3.09595 -0.00011 0.00000 0.00200 0.00199 -3.09396 D48 1.17581 -0.00026 0.00000 0.00146 0.00145 1.17726 D49 1.07598 -0.00019 0.00000 0.00477 0.00481 1.08079 D50 -1.07101 0.00023 0.00000 0.00450 0.00452 -1.06649 D51 -3.08244 0.00008 0.00000 0.00395 0.00398 -3.07846 D52 -3.13112 -0.00056 0.00000 -0.00376 -0.00372 -3.13484 D53 1.00508 -0.00014 0.00000 -0.00403 -0.00401 1.00106 D54 -1.00635 -0.00028 0.00000 -0.00457 -0.00456 -1.01090 D55 -1.04221 -0.00073 0.00000 -0.00936 -0.00939 -1.05161 D56 1.06041 -0.00077 0.00000 -0.00985 -0.00988 1.05053 D57 -3.12269 -0.00066 0.00000 -0.00835 -0.00838 -3.13108 D58 1.09423 0.00073 0.00000 0.00659 0.00662 1.10085 D59 -3.08633 0.00070 0.00000 0.00611 0.00613 -3.08020 D60 -0.98625 0.00081 0.00000 0.00760 0.00762 -0.97862 D61 -3.11999 -0.00011 0.00000 -0.00116 -0.00114 -3.12114 D62 -1.01737 -0.00015 0.00000 -0.00164 -0.00163 -1.01900 D63 1.08271 -0.00004 0.00000 -0.00015 -0.00013 1.08258 Item Value Threshold Converged? Maximum Force 0.061928 0.000450 NO RMS Force 0.005624 0.000300 NO Maximum Displacement 0.274122 0.001800 NO RMS Displacement 0.029507 0.001200 NO Predicted change in Energy=-9.678556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003239 -0.001011 -0.005548 2 6 0 -0.009226 0.001156 1.527185 3 6 0 1.424151 0.001411 2.083066 4 6 0 2.257052 1.171967 1.532917 5 6 0 2.271966 1.198096 -0.013073 6 6 0 0.820914 1.171816 -0.549210 7 1 0 0.848960 1.141285 -1.646194 8 1 0 0.327354 2.118426 -0.280937 9 1 0 2.773142 0.275979 -0.343850 10 6 0 3.028919 2.399679 -0.590918 11 1 0 2.570787 3.342886 -0.265761 12 1 0 4.075744 2.407349 -0.276439 13 1 0 3.000820 2.377125 -1.686345 14 1 0 1.824812 2.114081 1.889578 15 35 0 4.086167 1.104491 2.301465 16 1 0 1.925262 -0.937246 1.811685 17 1 0 1.413311 0.048825 3.177356 18 1 0 -0.543057 0.891735 1.889715 19 1 0 -0.555470 -0.868285 1.914017 20 1 0 0.423274 -0.947881 -0.367412 21 1 0 -1.028831 0.048448 -0.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532746 0.000000 3 C 2.529774 1.537392 0.000000 4 C 2.975175 2.550852 1.538371 0.000000 5 C 2.571862 3.001483 2.558250 1.546283 0.000000 6 C 1.533076 2.524083 2.943233 2.529377 1.547154 7 H 2.173202 3.479470 3.941769 3.477128 2.166855 8 H 2.162671 2.804536 3.357562 2.812399 2.168012 9 H 2.810599 3.364204 2.790176 2.142755 1.100405 10 C 3.911515 4.412436 3.934102 2.571718 1.533193 11 H 4.227879 4.586750 4.242312 2.836646 2.180198 12 H 4.744648 5.072455 4.287977 2.847381 2.187525 13 H 4.183895 5.003236 4.726347 3.516994 2.172826 14 H 3.377408 2.821254 2.159013 1.096183 2.158485 15 Br 4.823659 4.311508 2.889776 1.985165 2.942307 16 H 2.810336 2.168821 1.098106 2.153271 2.830130 17 H 3.484247 2.179209 1.095370 2.162758 3.498135 18 H 2.163428 1.099788 2.167941 2.836625 3.411571 19 H 2.177580 1.097247 2.168836 3.495446 3.997250 20 H 1.099737 2.162689 2.812073 3.386406 2.854547 21 H 1.097206 2.173992 3.485220 3.970614 3.515788 6 7 8 9 10 6 C 0.000000 7 H 1.097767 0.000000 8 H 1.100747 1.758069 0.000000 9 H 2.157751 2.479381 3.062752 0.000000 10 C 2.526791 2.729356 2.733797 2.153268 0.000000 11 H 2.802845 3.117263 2.555880 3.074567 1.097840 12 H 3.492114 3.727101 3.759511 2.498811 1.093069 13 H 2.738217 2.481816 3.031421 2.503786 1.096019 14 H 2.800600 3.794773 2.636955 3.044035 2.772057 15 Br 4.335061 5.105377 4.671781 3.067272 3.340833 16 H 3.352842 4.175602 4.033548 2.614794 4.257421 17 H 3.936920 4.977811 4.174008 3.781485 4.726160 18 H 2.808419 3.808233 2.640854 4.045385 4.602873 19 H 3.481944 4.322720 3.810203 4.181742 5.459133 20 H 2.164320 2.486184 3.069026 2.649579 4.247999 21 H 2.169824 2.508516 2.477186 3.809084 4.693940 11 12 13 14 15 11 H 0.000000 12 H 1.772072 0.000000 13 H 1.770785 1.773192 0.000000 14 H 2.590738 3.137568 3.773514 0.000000 15 Br 3.727926 2.888449 4.324373 2.510507 0.000000 16 H 4.801251 4.491231 4.937418 3.053973 3.012986 17 H 4.903635 4.957810 5.621098 2.468397 3.004292 18 H 4.511123 5.321901 5.249156 2.664757 4.652366 19 H 5.679689 6.080791 6.011863 3.815868 5.058335 20 H 4.799252 4.960482 4.408967 4.053877 4.975130 21 H 4.881248 5.624458 4.830671 4.197270 5.876630 16 17 18 19 20 16 H 0.000000 17 H 1.760536 0.000000 18 H 3.073086 2.489155 0.000000 19 H 2.483799 2.512611 1.760232 0.000000 20 H 2.646610 3.813001 3.067997 2.483787 0.000000 21 H 3.815206 4.325099 2.480864 2.526570 1.761221 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] 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 -2.849162 -0.318811 -0.365662 2 6 0 -2.144697 -1.510992 0.291407 3 6 0 -0.640489 -1.504691 -0.026235 4 6 0 0.029117 -0.178888 0.374338 5 6 0 -0.668891 1.041885 -0.268694 6 6 0 -2.183775 1.000525 0.042916 7 1 0 -2.672237 1.845111 -0.460245 8 1 0 -2.327532 1.161381 1.122315 9 1 0 -0.543257 0.945410 -1.357638 10 6 0 -0.072878 2.383051 0.174843 11 1 0 -0.160072 2.508649 1.261983 12 1 0 0.984612 2.462893 -0.089996 13 1 0 -0.608100 3.213644 -0.299406 14 1 0 -0.021160 -0.070464 1.463986 15 35 0 1.964446 -0.254134 -0.061229 16 1 0 -0.490247 -1.656453 -1.103376 17 1 0 -0.135427 -2.332642 0.482927 18 1 0 -2.289422 -1.466524 1.380724 19 1 0 -2.589157 -2.456663 -0.043425 20 1 0 -2.807086 -0.427555 -1.459201 21 1 0 -3.911881 -0.304575 -0.093111 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3181885 0.8615473 0.6585436 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 618.9569516815 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= 161 RedAO= T EigKep= 7.44D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510024/Gau-3621.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999954 0.000592 0.001568 -0.009468 Ang= 1.10 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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) = -2846.30456910 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0066 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 -0.000358900 -0.000012771 -0.000128019 2 6 0.000684607 0.001545562 -0.000834075 3 6 0.005945834 -0.000631127 0.002032685 4 6 -0.017247991 0.000097457 -0.007915253 5 6 0.005185634 -0.000918604 0.001876392 6 6 -0.000502624 -0.000102846 0.001818681 7 1 0.000779441 0.000131065 0.000298813 8 1 -0.000118114 0.000043526 -0.000002170 9 1 -0.000110087 0.000061153 -0.000448766 10 6 0.000290878 -0.000016291 0.000092100 11 1 0.000034616 0.000022383 -0.000013279 12 1 0.000117846 -0.000159198 0.000581295 13 1 0.000069605 0.000066904 -0.000039771 14 1 0.004172255 0.000641637 0.002078477 15 35 0.000653177 -0.000170419 -0.000192857 16 1 -0.000298147 -0.000372068 0.000247942 17 1 0.000068988 -0.000352444 0.000180422 18 1 -0.000134601 0.000054228 -0.000058880 19 1 0.000757778 0.000068204 0.000428967 20 1 0.000049262 0.000077067 0.000081461 21 1 -0.000039454 -0.000073417 -0.000084164 ------------------------------------------------------------------- Cartesian Forces: Max 0.017247991 RMS 0.002713550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004400286 RMS 0.000999349 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= -7.59D-03 DEPred=-9.68D-03 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 5.0454D-01 8.8545D-01 Trust test= 7.85D-01 RLast= 2.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00456 0.00513 0.00591 0.01835 Eigenvalues --- 0.01919 0.03510 0.03653 0.04059 0.04269 Eigenvalues --- 0.04464 0.04772 0.04810 0.04930 0.05428 Eigenvalues --- 0.05494 0.05581 0.05599 0.06026 0.06515 Eigenvalues --- 0.08021 0.08037 0.08214 0.08279 0.08401 Eigenvalues --- 0.08866 0.10212 0.12041 0.13087 0.15493 Eigenvalues --- 0.15994 0.16000 0.16000 0.17272 0.17464 Eigenvalues --- 0.20021 0.22752 0.26870 0.27695 0.28299 Eigenvalues --- 0.28499 0.29095 0.29157 0.29964 0.33595 Eigenvalues --- 0.33674 0.33704 0.33724 0.33921 0.33930 Eigenvalues --- 0.33968 0.33994 0.34030 0.34117 0.34198 Eigenvalues --- 0.34211 0.34452 RFO step: Lambda=-1.12664908D-03 EMin= 3.30671500D-03 Quartic linear search produced a step of -0.06803. Iteration 1 RMS(Cart)= 0.01296127 RMS(Int)= 0.00022420 Iteration 2 RMS(Cart)= 0.00026601 RMS(Int)= 0.00013596 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89647 0.00041 0.00013 0.00243 0.00251 2.89898 R2 2.89709 0.00011 0.00011 0.00215 0.00218 2.89928 R3 2.07820 -0.00007 -0.00001 -0.00018 -0.00019 2.07801 R4 2.07342 0.00006 -0.00000 0.00017 0.00017 2.07359 R5 2.90525 -0.00067 0.00003 -0.00225 -0.00223 2.90302 R6 2.07830 0.00009 0.00000 0.00025 0.00025 2.07855 R7 2.07350 -0.00028 -0.00005 -0.00068 -0.00072 2.07277 R8 2.90710 -0.00329 -0.00112 -0.01022 -0.01126 2.89584 R9 2.07512 0.00012 -0.00003 0.00039 0.00036 2.07548 R10 2.06995 0.00016 -0.00001 0.00047 0.00046 2.07041 R11 2.92205 -0.00440 -0.00125 -0.01321 -0.01439 2.90766 R12 2.07149 -0.00042 -0.00010 -0.00095 -0.00104 2.07044 R13 3.75142 0.00053 -0.01823 0.03660 0.01837 3.76979 R14 2.92370 -0.00089 -0.00002 -0.00285 -0.00286 2.92083 R15 2.07946 0.00003 -0.00004 0.00018 0.00013 2.07960 R16 2.89732 -0.00005 -0.00004 -0.00008 -0.00012 2.89719 R17 2.07448 -0.00028 -0.00004 -0.00069 -0.00073 2.07374 R18 2.08011 0.00009 0.00001 0.00024 0.00024 2.08035 R19 2.07462 0.00000 -0.00001 0.00002 0.00001 2.07462 R20 2.06560 0.00028 0.00001 0.00073 0.00074 2.06634 R21 2.07118 0.00004 0.00001 0.00008 0.00009 2.07127 A1 1.93439 -0.00084 0.00007 0.00190 0.00178 1.93618 A2 1.90898 0.00018 -0.00007 -0.00213 -0.00214 1.90684 A3 1.92705 0.00032 0.00003 0.00134 0.00141 1.92846 A4 1.91081 0.00037 -0.00007 -0.00194 -0.00195 1.90885 A5 1.92092 0.00013 0.00003 0.00107 0.00116 1.92207 A6 1.86016 -0.00013 0.00000 -0.00040 -0.00042 1.85975 A7 1.93685 0.00035 0.00003 0.00136 0.00136 1.93820 A8 1.90993 -0.00038 0.00001 0.00017 0.00018 1.91011 A9 1.93197 0.00053 0.00012 0.00291 0.00305 1.93501 A10 1.91053 0.00031 0.00008 0.00152 0.00160 1.91213 A11 1.91432 -0.00094 -0.00025 -0.00677 -0.00701 1.90731 A12 1.85855 0.00012 0.00002 0.00079 0.00081 1.85935 A13 1.95585 -0.00266 -0.00130 -0.01828 -0.01945 1.93640 A14 1.91343 0.00049 0.00010 0.00174 0.00182 1.91525 A15 1.93050 0.00083 0.00026 0.00446 0.00469 1.93519 A16 1.89122 0.00102 0.00038 0.00713 0.00743 1.89865 A17 1.90677 0.00101 0.00041 0.00543 0.00579 1.91255 A18 1.86336 -0.00058 0.00023 0.00050 0.00071 1.86407 A19 1.95587 0.00372 0.00125 0.01112 0.01183 1.96771 A20 1.90087 0.00079 0.00158 0.02690 0.02771 1.92858 A21 1.91192 -0.00210 -0.00130 -0.01807 -0.01939 1.89253 A22 1.89082 0.00050 0.00153 0.02593 0.02666 1.91747 A23 1.95925 -0.00247 -0.00146 -0.02265 -0.02408 1.93517 A24 1.84062 -0.00057 -0.00173 -0.02293 -0.02421 1.81641 A25 1.91467 -0.00201 -0.00117 -0.01585 -0.01694 1.89773 A26 1.86583 0.00074 0.00034 0.00610 0.00642 1.87225 A27 1.97667 -0.00006 0.00002 -0.00337 -0.00332 1.97336 A28 1.88468 0.00026 0.00008 0.00203 0.00211 1.88679 A29 1.92384 0.00168 0.00056 0.00968 0.01010 1.93394 A30 1.89503 -0.00061 0.00017 0.00175 0.00192 1.89695 A31 1.97610 0.00021 -0.00009 -0.00180 -0.00192 1.97417 A32 1.92498 0.00069 0.00017 0.00318 0.00338 1.92836 A33 1.90754 -0.00044 0.00004 0.00124 0.00127 1.90881 A34 1.89948 -0.00073 -0.00024 -0.00590 -0.00613 1.89335 A35 1.89808 0.00016 0.00009 0.00205 0.00216 1.90024 A36 1.85346 0.00009 0.00004 0.00141 0.00144 1.85490 A37 1.93443 0.00011 0.00010 0.00013 0.00023 1.93466 A38 1.94969 -0.00067 -0.00009 -0.00428 -0.00437 1.94531 A39 1.92613 0.00029 -0.00000 0.00255 0.00255 1.92868 A40 1.88432 0.00011 0.00002 -0.00100 -0.00099 1.88333 A41 1.87864 -0.00008 0.00000 0.00064 0.00064 1.87928 A42 1.88835 0.00026 -0.00003 0.00209 0.00206 1.89042 D1 -0.96015 -0.00051 0.00008 0.00434 0.00443 -0.95572 D2 1.15009 -0.00015 0.00019 0.00723 0.00742 1.15751 D3 -3.08999 0.00008 0.00029 0.01002 0.01031 -3.07968 D4 1.14825 -0.00047 -0.00001 0.00175 0.00174 1.14999 D5 -3.02470 -0.00010 0.00011 0.00464 0.00473 -3.01997 D6 -0.98160 0.00012 0.00021 0.00742 0.00762 -0.97397 D7 -3.09331 -0.00033 -0.00003 0.00078 0.00078 -3.09254 D8 -0.98308 0.00003 0.00008 0.00367 0.00376 -0.97932 D9 1.06003 0.00026 0.00019 0.00646 0.00666 1.06669 D10 0.97341 0.00011 -0.00011 -0.00404 -0.00414 0.96928 D11 3.10654 -0.00018 -0.00036 -0.01061 -0.01096 3.09558 D12 -1.14521 0.00007 -0.00019 -0.00635 -0.00652 -1.15172 D13 -1.13390 0.00018 -0.00002 -0.00134 -0.00134 -1.13524 D14 0.99922 -0.00011 -0.00027 -0.00790 -0.00816 0.99107 D15 3.03066 0.00014 -0.00010 -0.00364 -0.00372 3.02695 D16 3.11016 0.00004 -0.00000 -0.00034 -0.00035 3.10980 D17 -1.03991 -0.00025 -0.00025 -0.00691 -0.00717 -1.04708 D18 0.99154 0.00000 -0.00009 -0.00264 -0.00273 0.98880 D19 0.96453 -0.00024 0.00003 0.00258 0.00260 0.96713 D20 -1.13610 -0.00012 0.00033 0.00431 0.00461 -1.13149 D21 3.09684 -0.00021 -0.00017 -0.00003 -0.00020 3.09664 D22 -1.14535 -0.00020 -0.00005 0.00049 0.00045 -1.14491 D23 3.03720 -0.00008 0.00026 0.00221 0.00246 3.03965 D24 0.98696 -0.00017 -0.00024 -0.00212 -0.00235 0.98460 D25 3.10463 0.00002 0.00003 0.00254 0.00257 3.10720 D26 1.00400 0.00014 0.00033 0.00426 0.00457 1.00857 D27 -1.04624 0.00005 -0.00017 -0.00007 -0.00024 -1.04648 D28 -0.95858 -0.00174 -0.00169 -0.02911 -0.03096 -0.98954 D29 1.13313 0.00174 0.00220 0.02810 0.03052 1.16365 D30 3.13807 0.00036 0.00028 0.00577 0.00599 -3.13913 D31 1.15491 -0.00213 -0.00214 -0.03368 -0.03600 1.11891 D32 -3.03656 0.00135 0.00176 0.02352 0.02549 -3.01107 D33 -1.03162 -0.00003 -0.00017 0.00120 0.00095 -1.03067 D34 -3.10437 -0.00171 -0.00143 -0.02624 -0.02783 -3.13220 D35 -1.01266 0.00177 0.00246 0.03097 0.03365 -0.97901 D36 0.99228 0.00039 0.00054 0.00864 0.00912 1.00140 D37 0.92742 0.00183 0.00181 0.03233 0.03429 0.96171 D38 -1.11193 0.00216 0.00214 0.03481 0.03711 -1.07482 D39 3.08491 0.00246 0.00168 0.03057 0.03243 3.11734 D40 -1.17016 -0.00178 -0.00209 -0.02518 -0.02748 -1.19764 D41 3.07368 -0.00145 -0.00177 -0.02270 -0.02466 3.04902 D42 0.98733 -0.00115 -0.00223 -0.02694 -0.02934 0.95799 D43 3.08767 0.00001 -0.00007 -0.00031 -0.00031 3.08736 D44 1.04833 0.00034 0.00025 0.00217 0.00251 1.05084 D45 -1.03802 0.00064 -0.00021 -0.00207 -0.00217 -1.04019 D46 -0.94668 0.00038 -0.00016 -0.00705 -0.00718 -0.95386 D47 -3.09396 -0.00011 -0.00014 -0.00559 -0.00573 -3.09969 D48 1.17726 0.00008 -0.00010 -0.00520 -0.00530 1.17196 D49 1.08079 0.00033 -0.00033 -0.00717 -0.00746 1.07333 D50 -1.06649 -0.00017 -0.00031 -0.00571 -0.00601 -1.07250 D51 -3.07846 0.00003 -0.00027 -0.00532 -0.00558 -3.08403 D52 -3.13484 0.00070 0.00025 0.00166 0.00197 -3.13287 D53 1.00106 0.00020 0.00027 0.00312 0.00342 1.00448 D54 -1.01090 0.00040 0.00031 0.00352 0.00385 -1.00705 D55 -1.05161 0.00068 0.00064 -0.00622 -0.00559 -1.05720 D56 1.05053 0.00044 0.00067 -0.01028 -0.00962 1.04090 D57 -3.13108 0.00052 0.00057 -0.00874 -0.00819 -3.13926 D58 1.10085 -0.00072 -0.00045 -0.02205 -0.02250 1.07834 D59 -3.08020 -0.00096 -0.00042 -0.02612 -0.02654 -3.10674 D60 -0.97862 -0.00088 -0.00052 -0.02458 -0.02510 -1.00372 D61 -3.12114 0.00020 0.00008 -0.01295 -0.01286 -3.13399 D62 -1.01900 -0.00004 0.00011 -0.01702 -0.01689 -1.03589 D63 1.08258 0.00004 0.00001 -0.01548 -0.01545 1.06712 Item Value Threshold Converged? Maximum Force 0.004400 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.065292 0.001800 NO RMS Displacement 0.013019 0.001200 NO Predicted change in Energy=-5.912898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007735 0.000984 -0.003731 2 6 0 -0.006157 -0.001903 1.530337 3 6 0 1.428096 0.000444 2.080669 4 6 0 2.227845 1.181588 1.520676 5 6 0 2.266372 1.197968 -0.017420 6 6 0 0.815785 1.174296 -0.550559 7 1 0 0.848631 1.142468 -1.646984 8 1 0 0.322858 2.121867 -0.283992 9 1 0 2.765041 0.272089 -0.341646 10 6 0 3.036163 2.395609 -0.586246 11 1 0 2.571806 3.341121 -0.276986 12 1 0 4.074493 2.403072 -0.243504 13 1 0 3.035371 2.367208 -1.681946 14 1 0 1.823831 2.129487 1.893055 15 35 0 4.072290 1.109835 2.277277 16 1 0 1.934069 -0.933463 1.801270 17 1 0 1.426181 0.044375 3.175400 18 1 0 -0.543297 0.884462 1.898659 19 1 0 -0.542166 -0.875969 1.919968 20 1 0 0.418202 -0.944889 -0.368565 21 1 0 -1.034867 0.049682 -0.386732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534072 0.000000 3 C 2.531073 1.536214 0.000000 4 C 2.952196 2.528144 1.532414 0.000000 5 C 2.569926 2.999938 2.557097 1.538666 0.000000 6 C 1.534231 2.527679 2.945541 2.506787 1.545639 7 H 2.176380 3.483621 3.941496 3.455117 2.160683 8 H 2.164713 2.812550 3.363570 2.787459 2.168386 9 H 2.806416 3.355434 2.780076 2.141031 1.100476 10 C 3.916487 4.414034 3.928757 2.562488 1.533129 11 H 4.229091 4.592180 4.245789 2.830809 2.180313 12 H 4.742584 5.057877 4.263545 2.830983 2.184649 13 H 4.204273 5.018201 4.726751 3.509214 2.174656 14 H 3.388651 2.832533 2.173621 1.095630 2.171056 15 Br 4.804076 4.292739 2.874224 1.994886 2.921428 16 H 2.811018 2.169260 1.098297 2.153713 2.821535 17 H 3.487817 2.181735 1.095614 2.161950 3.497255 18 H 2.164820 1.099919 2.168180 2.812540 3.415243 19 H 2.180661 1.096864 2.162373 3.473606 3.992815 20 H 1.099636 2.162205 2.812879 3.371342 2.851468 21 H 1.097297 2.176248 3.486643 3.945213 3.514702 6 7 8 9 10 6 C 0.000000 7 H 1.097379 0.000000 8 H 1.100875 1.758808 0.000000 9 H 2.158060 2.476711 3.064190 0.000000 10 C 2.534356 2.735110 2.743779 2.154686 0.000000 11 H 2.802424 3.111318 2.558202 3.075789 1.097844 12 H 3.496191 3.736986 3.762378 2.503075 1.093461 13 H 2.762180 2.506600 3.061404 2.501800 1.096068 14 H 2.810658 3.802249 2.644336 3.054455 2.772635 15 Br 4.313425 5.078668 4.652155 3.044581 3.305531 16 H 3.350270 4.168708 4.034769 2.595373 4.242354 17 H 3.941075 4.979433 4.183382 3.770147 4.719144 18 H 2.815986 3.817802 2.654309 4.042162 4.612034 19 H 3.485846 4.327997 3.820043 4.167800 5.457909 20 H 2.163824 2.485293 3.069402 2.643751 4.249710 21 H 2.171752 2.515945 2.479500 3.806679 4.702815 11 12 13 14 15 11 H 0.000000 12 H 1.771758 0.000000 13 H 1.771245 1.774874 0.000000 14 H 2.595496 3.115319 3.782191 0.000000 15 Br 3.708685 2.833161 4.281545 2.498576 0.000000 16 H 4.795615 4.460379 4.923423 3.066308 2.995603 17 H 4.909170 4.926044 5.619506 2.479965 2.990605 18 H 4.524651 5.312158 5.275048 2.674587 4.636571 19 H 5.683949 6.061870 6.024181 3.825106 5.036297 20 H 4.797528 4.959128 4.420920 4.067248 4.957291 21 H 4.884025 5.627124 4.859562 4.206563 5.856954 16 17 18 19 20 16 H 0.000000 17 H 1.761348 0.000000 18 H 3.074359 2.492922 0.000000 19 H 2.479745 2.509488 1.760561 0.000000 20 H 2.646917 3.815016 3.067785 2.482829 0.000000 21 H 3.816872 4.329615 2.482238 2.533861 1.760940 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] 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 -2.844466 -0.301765 -0.362922 2 6 0 -2.144544 -1.501928 0.287537 3 6 0 -0.641642 -1.503217 -0.030638 4 6 0 0.008084 -0.179941 0.387797 5 6 0 -0.656308 1.042718 -0.268845 6 6 0 -2.169367 1.014016 0.045523 7 1 0 -2.645902 1.863352 -0.460227 8 1 0 -2.312070 1.177898 1.124738 9 1 0 -0.531068 0.937501 -1.357096 10 6 0 -0.033862 2.373007 0.170903 11 1 0 -0.132537 2.510908 1.255573 12 1 0 1.029808 2.418745 -0.078438 13 1 0 -0.538822 3.213625 -0.318730 14 1 0 -0.008747 -0.072078 1.477975 15 35 0 1.949984 -0.260770 -0.061718 16 1 0 -0.491006 -1.645694 -1.109186 17 1 0 -0.136764 -2.335376 0.472332 18 1 0 -2.290188 -1.464295 1.377121 19 1 0 -2.587926 -2.445171 -0.054245 20 1 0 -2.804709 -0.407881 -1.456704 21 1 0 -3.906869 -0.281927 -0.089119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3247848 0.8701918 0.6642828 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 620.5650020633 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= 161 RedAO= T EigKep= 7.43D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510024/Gau-3621.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 -0.000251 -0.000028 0.003266 Ang= -0.38 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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) = -2846.30523405 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 0.000169920 -0.000257475 0.000011072 2 6 -0.000756268 0.000174091 -0.000280795 3 6 0.002383728 0.001165447 0.000925332 4 6 -0.005096848 -0.001644117 -0.003098923 5 6 0.001865305 0.000839714 0.001840310 6 6 -0.000576371 0.000033196 -0.000215790 7 1 -0.000303303 -0.000014610 -0.000125359 8 1 0.000079261 -0.000078039 -0.000038175 9 1 -0.000203586 0.000252991 0.000119368 10 6 0.000011315 0.000024632 -0.000499036 11 1 -0.000058956 -0.000014965 -0.000059562 12 1 -0.000284749 -0.000143155 0.000004895 13 1 -0.000057942 0.000024975 -0.000007758 14 1 0.001328774 -0.000508325 0.000376889 15 35 0.001862331 -0.000030365 0.001323917 16 1 -0.000072711 0.000360186 0.000012066 17 1 -0.000144726 -0.000135207 -0.000199351 18 1 0.000049892 -0.000071412 0.000008504 19 1 -0.000286418 -0.000023780 -0.000174654 20 1 0.000012208 -0.000005483 -0.000019087 21 1 0.000079143 0.000051699 0.000096140 ------------------------------------------------------------------- Cartesian Forces: Max 0.005096848 RMS 0.001002015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002225146 RMS 0.000357886 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= -6.65D-04 DEPred=-5.91D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 8.4853D-01 4.2821D-01 Trust test= 1.12D+00 RLast= 1.43D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00332 0.00462 0.00517 0.00599 0.01821 Eigenvalues --- 0.01917 0.03557 0.03627 0.03961 0.04119 Eigenvalues --- 0.04433 0.04644 0.04819 0.04884 0.05399 Eigenvalues --- 0.05456 0.05568 0.05590 0.05976 0.06526 Eigenvalues --- 0.08030 0.08040 0.08074 0.08399 0.08446 Eigenvalues --- 0.08725 0.10364 0.12049 0.13652 0.15117 Eigenvalues --- 0.15966 0.16000 0.16002 0.16968 0.17381 Eigenvalues --- 0.19543 0.22990 0.26874 0.27752 0.28013 Eigenvalues --- 0.28824 0.29156 0.29224 0.29518 0.33598 Eigenvalues --- 0.33689 0.33708 0.33725 0.33930 0.33938 Eigenvalues --- 0.33978 0.33998 0.34040 0.34117 0.34200 Eigenvalues --- 0.34272 0.34510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.71307913D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.25096 -0.25096 Iteration 1 RMS(Cart)= 0.00802553 RMS(Int)= 0.00008705 Iteration 2 RMS(Cart)= 0.00006483 RMS(Int)= 0.00005962 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89898 -0.00015 0.00063 -0.00143 -0.00083 2.89815 R2 2.89928 -0.00000 0.00055 -0.00083 -0.00031 2.89896 R3 2.07801 0.00002 -0.00005 0.00008 0.00003 2.07804 R4 2.07359 -0.00011 0.00004 -0.00039 -0.00035 2.07325 R5 2.90302 0.00093 -0.00056 0.00373 0.00317 2.90619 R6 2.07855 -0.00008 0.00006 -0.00031 -0.00024 2.07830 R7 2.07277 0.00010 -0.00018 0.00043 0.00025 2.07302 R8 2.89584 -0.00158 -0.00283 -0.00434 -0.00713 2.88871 R9 2.07548 -0.00034 0.00009 -0.00125 -0.00116 2.07433 R10 2.07041 -0.00020 0.00012 -0.00076 -0.00065 2.06976 R11 2.90766 -0.00093 -0.00361 -0.00145 -0.00503 2.90263 R12 2.07044 -0.00080 -0.00026 -0.00266 -0.00293 2.06751 R13 3.76979 0.00223 0.00461 0.01429 0.01890 3.78869 R14 2.92083 0.00076 -0.00072 0.00399 0.00327 2.92411 R15 2.07960 -0.00034 0.00003 -0.00121 -0.00118 2.07842 R16 2.89719 -0.00007 -0.00003 -0.00028 -0.00031 2.89688 R17 2.07374 0.00012 -0.00018 0.00050 0.00032 2.07406 R18 2.08035 -0.00011 0.00006 -0.00043 -0.00037 2.07998 R19 2.07462 -0.00001 0.00000 -0.00002 -0.00002 2.07461 R20 2.06634 -0.00027 0.00019 -0.00102 -0.00084 2.06550 R21 2.07127 0.00001 0.00002 0.00002 0.00004 2.07131 A1 1.93618 -0.00009 0.00045 -0.00125 -0.00085 1.93533 A2 1.90684 0.00009 -0.00054 0.00178 0.00125 1.90810 A3 1.92846 -0.00006 0.00035 -0.00157 -0.00120 1.92726 A4 1.90885 0.00007 -0.00049 0.00154 0.00105 1.90991 A5 1.92207 -0.00002 0.00029 -0.00108 -0.00077 1.92130 A6 1.85975 0.00001 -0.00010 0.00072 0.00061 1.86036 A7 1.93820 -0.00006 0.00034 -0.00188 -0.00158 1.93662 A8 1.91011 0.00000 0.00004 0.00052 0.00058 1.91070 A9 1.93501 -0.00011 0.00076 -0.00218 -0.00141 1.93361 A10 1.91213 -0.00001 0.00040 -0.00006 0.00035 1.91248 A11 1.90731 0.00022 -0.00176 0.00411 0.00237 1.90969 A12 1.85935 -0.00004 0.00020 -0.00043 -0.00024 1.85912 A13 1.93640 -0.00024 -0.00488 0.00219 -0.00265 1.93375 A14 1.91525 0.00017 0.00046 -0.00113 -0.00069 1.91456 A15 1.93519 -0.00008 0.00118 -0.00040 0.00078 1.93596 A16 1.89865 -0.00014 0.00187 -0.00328 -0.00143 1.89723 A17 1.91255 0.00033 0.00145 0.00225 0.00368 1.91623 A18 1.86407 -0.00003 0.00018 0.00022 0.00039 1.86446 A19 1.96771 0.00086 0.00297 0.00828 0.01107 1.97877 A20 1.92858 -0.00010 0.00695 -0.00043 0.00614 1.93471 A21 1.89253 -0.00076 -0.00487 -0.00479 -0.00965 1.88288 A22 1.91747 -0.00002 0.00669 0.00104 0.00735 1.92482 A23 1.93517 0.00025 -0.00604 0.00447 -0.00153 1.93364 A24 1.81641 -0.00034 -0.00608 -0.01006 -0.01599 1.80043 A25 1.89773 -0.00027 -0.00425 0.00191 -0.00232 1.89541 A26 1.87225 -0.00022 0.00161 -0.00254 -0.00094 1.87131 A27 1.97336 0.00077 -0.00083 0.00702 0.00618 1.97954 A28 1.88679 0.00010 0.00053 -0.00230 -0.00178 1.88502 A29 1.93394 -0.00032 0.00254 -0.00413 -0.00163 1.93231 A30 1.89695 -0.00007 0.00048 -0.00029 0.00018 1.89713 A31 1.97417 -0.00010 -0.00048 0.00066 0.00014 1.97431 A32 1.92836 -0.00012 0.00085 -0.00176 -0.00091 1.92745 A33 1.90881 0.00005 0.00032 -0.00067 -0.00034 1.90847 A34 1.89335 0.00024 -0.00154 0.00387 0.00236 1.89570 A35 1.90024 -0.00002 0.00054 -0.00107 -0.00053 1.89972 A36 1.85490 -0.00005 0.00036 -0.00112 -0.00076 1.85414 A37 1.93466 0.00001 0.00006 0.00003 0.00009 1.93475 A38 1.94531 -0.00023 -0.00110 -0.00111 -0.00221 1.94310 A39 1.92868 0.00002 0.00064 -0.00019 0.00045 1.92914 A40 1.88333 0.00012 -0.00025 0.00113 0.00088 1.88421 A41 1.87928 -0.00003 0.00016 -0.00044 -0.00028 1.87900 A42 1.89042 0.00011 0.00052 0.00064 0.00116 1.89157 D1 -0.95572 -0.00005 0.00111 -0.00828 -0.00715 -0.96287 D2 1.15751 -0.00010 0.00186 -0.00922 -0.00735 1.15016 D3 -3.07968 -0.00021 0.00259 -0.01072 -0.00812 -3.08780 D4 1.14999 0.00005 0.00044 -0.00600 -0.00556 1.14443 D5 -3.01997 0.00000 0.00119 -0.00694 -0.00576 -3.02573 D6 -0.97397 -0.00011 0.00191 -0.00844 -0.00653 -0.98050 D7 -3.09254 0.00008 0.00019 -0.00497 -0.00477 -3.09731 D8 -0.97932 0.00003 0.00094 -0.00591 -0.00496 -0.98428 D9 1.06669 -0.00008 0.00167 -0.00741 -0.00573 1.06095 D10 0.96928 0.00004 -0.00104 0.00589 0.00484 0.97412 D11 3.09558 0.00020 -0.00275 0.01008 0.00732 3.10290 D12 -1.15172 0.00009 -0.00164 0.00730 0.00566 -1.14606 D13 -1.13524 -0.00006 -0.00034 0.00346 0.00313 -1.13211 D14 0.99107 0.00009 -0.00205 0.00765 0.00560 0.99667 D15 3.02695 -0.00001 -0.00093 0.00487 0.00395 3.03090 D16 3.10980 -0.00010 -0.00009 0.00231 0.00221 3.11201 D17 -1.04708 0.00005 -0.00180 0.00650 0.00469 -1.04239 D18 0.98880 -0.00005 -0.00069 0.00372 0.00303 0.99184 D19 0.96713 -0.00019 0.00065 -0.00207 -0.00140 0.96574 D20 -1.13149 0.00002 0.00116 0.00136 0.00252 -1.12897 D21 3.09664 -0.00000 -0.00005 0.00203 0.00199 3.09863 D22 -1.14491 -0.00015 0.00011 -0.00146 -0.00133 -1.14624 D23 3.03965 0.00006 0.00062 0.00196 0.00258 3.04223 D24 0.98460 0.00004 -0.00059 0.00264 0.00205 0.98666 D25 3.10720 -0.00023 0.00064 -0.00326 -0.00260 3.10459 D26 1.00857 -0.00001 0.00115 0.00017 0.00131 1.00988 D27 -1.04648 -0.00004 -0.00006 0.00084 0.00078 -1.04570 D28 -0.98954 -0.00008 -0.00777 0.01339 0.00555 -0.98399 D29 1.16365 0.00044 0.00766 0.02042 0.02816 1.19182 D30 -3.13913 -0.00043 0.00150 0.00557 0.00707 -3.13206 D31 1.11891 -0.00011 -0.00903 0.01123 0.00213 1.12104 D32 -3.01107 0.00041 0.00640 0.01826 0.02474 -2.98633 D33 -1.03067 -0.00046 0.00024 0.00341 0.00364 -1.02703 D34 -3.13220 -0.00004 -0.00698 0.01089 0.00384 -3.12837 D35 -0.97901 0.00048 0.00845 0.01792 0.02645 -0.95256 D36 1.00140 -0.00039 0.00229 0.00307 0.00535 1.00675 D37 0.96171 0.00010 0.00861 -0.01691 -0.00824 0.95347 D38 -1.07482 0.00024 0.00931 -0.01383 -0.00446 -1.07927 D39 3.11734 0.00001 0.00814 -0.01600 -0.00779 3.10956 D40 -1.19764 -0.00037 -0.00690 -0.02304 -0.03003 -1.22767 D41 3.04902 -0.00023 -0.00619 -0.01997 -0.02625 3.02277 D42 0.95799 -0.00046 -0.00736 -0.02213 -0.02958 0.92841 D43 3.08736 -0.00009 -0.00008 -0.01400 -0.01404 3.07332 D44 1.05084 0.00005 0.00063 -0.01092 -0.01026 1.04058 D45 -1.04019 -0.00018 -0.00054 -0.01308 -0.01359 -1.05378 D46 -0.95386 0.00031 -0.00180 0.00873 0.00691 -0.94694 D47 -3.09969 0.00036 -0.00144 0.00773 0.00628 -3.09341 D48 1.17196 0.00030 -0.00133 0.00754 0.00620 1.17816 D49 1.07333 -0.00004 -0.00187 0.00550 0.00363 1.07696 D50 -1.07250 0.00001 -0.00151 0.00450 0.00299 -1.06951 D51 -3.08403 -0.00005 -0.00140 0.00432 0.00291 -3.08112 D52 -3.13287 -0.00025 0.00050 0.00131 0.00181 -3.13105 D53 1.00448 -0.00020 0.00086 0.00031 0.00118 1.00566 D54 -1.00705 -0.00026 0.00097 0.00013 0.00110 -1.00595 D55 -1.05720 0.00005 -0.00140 -0.00034 -0.00174 -1.05894 D56 1.04090 0.00007 -0.00242 0.00037 -0.00204 1.03886 D57 -3.13926 0.00007 -0.00205 0.00031 -0.00174 -3.14101 D58 1.07834 0.00001 -0.00565 0.00412 -0.00153 1.07681 D59 -3.10674 0.00002 -0.00666 0.00483 -0.00184 -3.10858 D60 -1.00372 0.00002 -0.00630 0.00476 -0.00154 -1.00526 D61 -3.13399 -0.00010 -0.00323 -0.00133 -0.00455 -3.13855 D62 -1.03589 -0.00009 -0.00424 -0.00062 -0.00486 -1.04075 D63 1.06712 -0.00009 -0.00388 -0.00068 -0.00456 1.06257 Item Value Threshold Converged? Maximum Force 0.002225 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.049615 0.001800 NO RMS Displacement 0.008039 0.001200 NO Predicted change in Energy=-8.636213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004394 -0.002722 -0.003970 2 6 0 -0.008453 0.001685 1.529653 3 6 0 1.426215 0.002770 2.083581 4 6 0 2.225705 1.176215 1.517387 5 6 0 2.268033 1.200495 -0.017842 6 6 0 0.816097 1.171891 -0.552092 7 1 0 0.846869 1.139133 -1.648719 8 1 0 0.320738 2.118182 -0.286291 9 1 0 2.768652 0.277223 -0.344372 10 6 0 3.031778 2.401454 -0.587380 11 1 0 2.562308 3.344868 -0.279471 12 1 0 4.068934 2.412899 -0.242613 13 1 0 3.032114 2.372310 -1.683081 14 1 0 1.845835 2.127640 1.901448 15 35 0 4.078002 1.083580 2.278958 16 1 0 1.930171 -0.932431 1.807283 17 1 0 1.422954 0.049849 3.177835 18 1 0 -0.544182 0.891061 1.892343 19 1 0 -0.549456 -0.869121 1.920054 20 1 0 0.425390 -0.948699 -0.364040 21 1 0 -1.030499 0.042052 -0.389667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533634 0.000000 3 C 2.530719 1.537891 0.000000 4 C 2.945804 2.524111 1.528638 0.000000 5 C 2.571351 3.002378 2.561090 1.536004 0.000000 6 C 1.534066 2.526445 2.947178 2.503948 1.547371 7 H 2.175702 3.482443 3.944239 3.453519 2.164078 8 H 2.164175 2.808127 3.363531 2.787374 2.169371 9 H 2.807851 3.361577 2.787906 2.137551 1.099852 10 C 3.916474 4.414037 3.932627 2.565348 1.532965 11 H 4.227319 4.588967 4.247864 2.836381 2.180226 12 H 4.741748 5.057664 4.266599 2.832752 2.182588 13 H 4.204828 5.018623 4.730896 3.510547 2.174855 14 H 3.404762 2.845400 2.173552 1.094082 2.172906 15 Br 4.801850 4.293142 2.870244 2.004887 2.926593 16 H 2.808476 2.169774 1.097686 2.148899 2.827474 17 H 3.487688 2.183518 1.095272 2.161064 3.500070 18 H 2.164768 1.099790 2.169815 2.809658 3.413664 19 H 2.179359 1.096996 2.165689 3.470887 3.997123 20 H 1.099654 2.162758 2.810300 3.360976 2.852056 21 H 1.097114 2.174855 3.486250 3.940311 3.515759 6 7 8 9 10 6 C 0.000000 7 H 1.097548 0.000000 8 H 1.100681 1.758283 0.000000 9 H 2.157788 2.477389 3.063459 0.000000 10 C 2.534228 2.737467 2.742378 2.154215 0.000000 11 H 2.800966 3.111727 2.555277 3.075262 1.097835 12 H 3.495258 3.739160 3.760018 2.502439 1.093017 13 H 2.762404 2.509424 3.060582 2.500189 1.096089 14 H 2.827309 3.818215 2.666873 3.052760 2.770506 15 Br 4.320030 5.086251 4.665612 3.040801 3.323743 16 H 3.352012 4.172394 4.034795 2.606901 4.250028 17 H 3.942031 4.981369 4.182469 3.777373 4.721780 18 H 2.811492 3.812569 2.645819 4.044077 4.606279 19 H 3.484533 4.326540 3.814339 4.177508 5.459773 20 H 2.164467 2.487386 3.069651 2.644645 4.250490 21 H 2.170907 2.512630 2.479284 3.806692 4.701911 11 12 13 14 15 11 H 0.000000 12 H 1.771961 0.000000 13 H 1.771075 1.775272 0.000000 14 H 2.598343 3.101700 3.783646 0.000000 15 Br 3.735815 2.850525 4.295633 2.493019 0.000000 16 H 4.800983 4.468514 4.931353 3.062681 2.983279 17 H 4.910015 4.927949 5.622431 2.474915 2.987617 18 H 4.515333 5.306116 5.269502 2.690984 4.642318 19 H 5.681434 6.064512 6.026368 3.836449 5.035397 20 H 4.796696 4.958881 4.423119 4.076023 4.945419 21 H 4.881497 5.625545 4.858792 4.227551 5.856887 16 17 18 19 20 16 H 0.000000 17 H 1.760840 0.000000 18 H 3.074863 2.495947 0.000000 19 H 2.482998 2.513349 1.760408 0.000000 20 H 2.641831 3.812756 3.068558 2.484701 0.000000 21 H 3.813368 4.329730 2.482919 2.529120 1.761210 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] 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 -2.838515 -0.315893 -0.373533 2 6 0 -2.138738 -1.507356 0.291873 3 6 0 -0.632338 -1.503631 -0.017726 4 6 0 0.002619 -0.174792 0.391849 5 6 0 -0.659684 1.045304 -0.265440 6 6 0 -2.176751 1.005887 0.036741 7 1 0 -2.657756 1.849961 -0.473928 8 1 0 -2.329052 1.170893 1.114273 9 1 0 -0.526760 0.941804 -1.352313 10 6 0 -0.052860 2.381097 0.178863 11 1 0 -0.163752 2.519601 1.262265 12 1 0 1.012429 2.432968 -0.060210 13 1 0 -0.559407 3.217239 -0.316806 14 1 0 0.006175 -0.063996 1.480300 15 35 0 1.953047 -0.257889 -0.064769 16 1 0 -0.475483 -1.651761 -1.094001 17 1 0 -0.126005 -2.329647 0.493102 18 1 0 -2.291421 -1.461275 1.380038 19 1 0 -2.577920 -2.454513 -0.044895 20 1 0 -2.786594 -0.427248 -1.466301 21 1 0 -3.903499 -0.301607 -0.110352 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3156356 0.8691741 0.6633048 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 620.0341180889 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= 161 RedAO= T EigKep= 7.43D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510024/Gau-3621.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.000637 0.000358 -0.001968 Ang= 0.24 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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) = -2846.30532244 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 0.000037425 0.000112112 0.000029232 2 6 -0.000377626 -0.000364263 0.000050110 3 6 0.000226471 0.000261256 -0.000127253 4 6 -0.000609944 -0.000149944 -0.000669318 5 6 0.000160903 0.000033302 0.000625455 6 6 -0.000333540 -0.000028632 -0.000312888 7 1 0.000026065 0.000017059 0.000001318 8 1 0.000006947 -0.000003282 0.000036556 9 1 -0.000031938 -0.000036014 -0.000060771 10 6 -0.000046880 -0.000030164 0.000235507 11 1 -0.000003484 -0.000015175 -0.000013503 12 1 0.000131389 0.000009301 0.000061322 13 1 -0.000039731 -0.000106364 0.000106986 14 1 -0.000020685 0.000049092 0.000003922 15 35 0.001003144 0.000189891 0.000203467 16 1 -0.000121241 -0.000085180 -0.000008817 17 1 0.000004700 0.000118750 -0.000145195 18 1 0.000053568 -0.000000026 -0.000012925 19 1 -0.000044129 0.000009330 0.000007612 20 1 0.000000564 0.000019737 0.000032182 21 1 -0.000021977 -0.000000788 -0.000042998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003144 RMS 0.000224124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000995290 RMS 0.000151406 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= -8.84D-05 DEPred=-8.64D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 8.4853D-01 2.5676D-01 Trust test= 1.02D+00 RLast= 8.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00330 0.00465 0.00531 0.00600 0.01861 Eigenvalues --- 0.01913 0.03446 0.03607 0.03746 0.04134 Eigenvalues --- 0.04417 0.04601 0.04823 0.04875 0.05366 Eigenvalues --- 0.05472 0.05568 0.05602 0.05985 0.06540 Eigenvalues --- 0.07991 0.08030 0.08062 0.08408 0.08495 Eigenvalues --- 0.08699 0.10499 0.12041 0.13769 0.15096 Eigenvalues --- 0.15941 0.16001 0.16033 0.16814 0.18065 Eigenvalues --- 0.18681 0.22891 0.26917 0.27754 0.28067 Eigenvalues --- 0.28687 0.29151 0.29417 0.29748 0.33598 Eigenvalues --- 0.33698 0.33707 0.33726 0.33930 0.33941 Eigenvalues --- 0.33977 0.34001 0.34040 0.34120 0.34224 Eigenvalues --- 0.34298 0.34649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.93097731D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95492 0.14265 -0.09757 Iteration 1 RMS(Cart)= 0.00234861 RMS(Int)= 0.00002542 Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00002523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89815 0.00004 0.00028 0.00011 0.00038 2.89852 R2 2.89896 0.00002 0.00023 -0.00002 0.00019 2.89916 R3 2.07804 -0.00003 -0.00002 -0.00005 -0.00007 2.07797 R4 2.07325 0.00004 0.00003 0.00003 0.00006 2.07331 R5 2.90619 0.00030 -0.00036 0.00188 0.00152 2.90772 R6 2.07830 -0.00003 0.00004 -0.00014 -0.00010 2.07820 R7 2.07302 0.00002 -0.00008 0.00014 0.00006 2.07308 R8 2.88871 -0.00003 -0.00078 -0.00042 -0.00119 2.88752 R9 2.07433 0.00002 0.00009 -0.00015 -0.00007 2.07426 R10 2.06976 -0.00014 0.00007 -0.00051 -0.00043 2.06933 R11 2.90263 -0.00074 -0.00118 -0.00229 -0.00345 2.89918 R12 2.06751 0.00005 0.00003 -0.00022 -0.00019 2.06732 R13 3.78869 0.00100 0.00094 0.00556 0.00650 3.79519 R14 2.92411 0.00039 -0.00043 0.00171 0.00128 2.92539 R15 2.07842 0.00003 0.00007 -0.00010 -0.00003 2.07839 R16 2.89688 -0.00024 0.00000 -0.00078 -0.00078 2.89610 R17 2.07406 -0.00000 -0.00009 0.00010 0.00002 2.07408 R18 2.07998 0.00000 0.00004 -0.00007 -0.00003 2.07996 R19 2.07461 -0.00002 0.00000 -0.00005 -0.00005 2.07456 R20 2.06550 0.00014 0.00011 0.00020 0.00031 2.06581 R21 2.07131 -0.00010 0.00001 -0.00028 -0.00027 2.07104 A1 1.93533 -0.00004 0.00021 0.00043 0.00062 1.93595 A2 1.90810 -0.00001 -0.00027 -0.00019 -0.00045 1.90765 A3 1.92726 0.00004 0.00019 0.00000 0.00020 1.92746 A4 1.90991 0.00001 -0.00024 -0.00004 -0.00027 1.90964 A5 1.92130 0.00001 0.00015 -0.00023 -0.00007 1.92123 A6 1.86036 -0.00001 -0.00007 0.00001 -0.00006 1.86030 A7 1.93662 -0.00019 0.00020 -0.00022 -0.00002 1.93660 A8 1.91070 0.00003 -0.00001 -0.00051 -0.00051 1.91018 A9 1.93361 0.00008 0.00036 0.00007 0.00043 1.93404 A10 1.91248 0.00001 0.00014 -0.00089 -0.00075 1.91173 A11 1.90969 0.00010 -0.00079 0.00165 0.00086 1.91054 A12 1.85912 -0.00003 0.00009 -0.00011 -0.00002 1.85909 A13 1.93375 0.00024 -0.00178 0.00204 0.00030 1.93404 A14 1.91456 -0.00018 0.00021 -0.00098 -0.00078 1.91378 A15 1.93596 -0.00002 0.00042 -0.00073 -0.00031 1.93565 A16 1.89723 0.00004 0.00079 0.00033 0.00111 1.89834 A17 1.91623 -0.00016 0.00040 -0.00112 -0.00074 1.91550 A18 1.86446 0.00007 0.00005 0.00040 0.00045 1.86492 A19 1.97877 -0.00012 0.00066 0.00018 0.00077 1.97954 A20 1.93471 0.00000 0.00243 -0.00142 0.00085 1.93556 A21 1.88288 0.00042 -0.00146 0.00332 0.00187 1.88475 A22 1.92482 0.00005 0.00227 -0.00142 0.00069 1.92551 A23 1.93364 -0.00027 -0.00228 0.00059 -0.00169 1.93195 A24 1.80043 -0.00007 -0.00164 -0.00126 -0.00283 1.79760 A25 1.89541 0.00019 -0.00155 0.00135 -0.00017 1.89524 A26 1.87131 0.00006 0.00067 -0.00023 0.00043 1.87174 A27 1.97954 -0.00033 -0.00060 -0.00066 -0.00127 1.97826 A28 1.88502 -0.00009 0.00029 -0.00067 -0.00039 1.88463 A29 1.93231 0.00012 0.00106 0.00024 0.00128 1.93359 A30 1.89713 0.00005 0.00018 -0.00006 0.00012 1.89725 A31 1.97431 -0.00005 -0.00019 -0.00059 -0.00079 1.97352 A32 1.92745 0.00006 0.00037 0.00008 0.00045 1.92791 A33 1.90847 -0.00001 0.00014 -0.00015 -0.00001 1.90847 A34 1.89570 -0.00000 -0.00070 0.00095 0.00025 1.89595 A35 1.89972 0.00001 0.00023 -0.00034 -0.00010 1.89961 A36 1.85414 0.00000 0.00017 0.00008 0.00025 1.85439 A37 1.93475 0.00003 0.00002 0.00023 0.00025 1.93500 A38 1.94310 0.00003 -0.00033 0.00020 -0.00012 1.94298 A39 1.92914 -0.00017 0.00023 -0.00123 -0.00101 1.92813 A40 1.88421 -0.00000 -0.00014 0.00043 0.00029 1.88450 A41 1.87900 0.00007 0.00008 0.00020 0.00027 1.87928 A42 1.89157 0.00006 0.00015 0.00022 0.00037 1.89194 D1 -0.96287 0.00007 0.00075 0.00137 0.00212 -0.96075 D2 1.15016 -0.00002 0.00106 -0.00022 0.00084 1.15099 D3 -3.08780 0.00001 0.00137 -0.00062 0.00075 -3.08705 D4 1.14443 0.00005 0.00042 0.00147 0.00189 1.14631 D5 -3.02573 -0.00004 0.00072 -0.00012 0.00060 -3.02514 D6 -0.98050 -0.00001 0.00104 -0.00053 0.00051 -0.97999 D7 -3.09731 0.00006 0.00029 0.00136 0.00165 -3.09565 D8 -0.98428 -0.00003 0.00059 -0.00023 0.00037 -0.98391 D9 1.06095 0.00000 0.00091 -0.00063 0.00028 1.06123 D10 0.97412 -0.00003 -0.00062 0.00018 -0.00044 0.97368 D11 3.10290 -0.00003 -0.00140 0.00107 -0.00033 3.10256 D12 -1.14606 0.00000 -0.00089 0.00112 0.00023 -1.14583 D13 -1.13211 0.00000 -0.00027 0.00018 -0.00009 -1.13220 D14 0.99667 0.00001 -0.00105 0.00106 0.00001 0.99668 D15 3.03090 0.00004 -0.00054 0.00111 0.00058 3.03147 D16 3.11201 -0.00000 -0.00013 0.00032 0.00019 3.11220 D17 -1.04239 0.00000 -0.00091 0.00120 0.00029 -1.04210 D18 0.99184 0.00003 -0.00040 0.00126 0.00085 0.99269 D19 0.96574 -0.00001 0.00032 -0.00289 -0.00256 0.96317 D20 -1.12897 -0.00010 0.00034 -0.00396 -0.00363 -1.13260 D21 3.09863 -0.00005 -0.00011 -0.00341 -0.00351 3.09512 D22 -1.14624 0.00006 0.00010 -0.00153 -0.00142 -1.14766 D23 3.04223 -0.00002 0.00012 -0.00260 -0.00248 3.03975 D24 0.98666 0.00002 -0.00032 -0.00205 -0.00237 0.98429 D25 3.10459 0.00004 0.00037 -0.00182 -0.00145 3.10314 D26 1.00988 -0.00005 0.00039 -0.00290 -0.00251 1.00737 D27 -1.04570 -0.00001 -0.00006 -0.00234 -0.00240 -1.04809 D28 -0.98399 0.00000 -0.00327 0.00322 -0.00008 -0.98407 D29 1.19182 -0.00002 0.00171 0.00035 0.00210 1.19391 D30 -3.13206 0.00012 0.00027 -0.00005 0.00020 -3.13187 D31 1.12104 -0.00004 -0.00361 0.00349 -0.00015 1.12089 D32 -2.98633 -0.00007 0.00137 0.00062 0.00203 -2.98431 D33 -1.02703 0.00008 -0.00007 0.00021 0.00013 -1.02690 D34 -3.12837 -0.00002 -0.00289 0.00354 0.00062 -3.12775 D35 -0.95256 -0.00005 0.00209 0.00066 0.00280 -0.94976 D36 1.00675 0.00010 0.00065 0.00026 0.00090 1.00765 D37 0.95347 -0.00007 0.00372 -0.00186 0.00190 0.95537 D38 -1.07927 -0.00009 0.00382 -0.00164 0.00221 -1.07706 D39 3.10956 0.00000 0.00352 -0.00101 0.00254 3.11210 D40 -1.22767 -0.00002 -0.00133 0.00101 -0.00036 -1.22803 D41 3.02277 -0.00004 -0.00122 0.00122 -0.00004 3.02273 D42 0.92841 0.00005 -0.00153 0.00186 0.00029 0.92870 D43 3.07332 0.00019 0.00060 0.00302 0.00363 3.07695 D44 1.04058 0.00017 0.00071 0.00323 0.00394 1.04452 D45 -1.05378 0.00026 0.00040 0.00387 0.00428 -1.04950 D46 -0.94694 -0.00007 -0.00101 -0.00021 -0.00123 -0.94817 D47 -3.09341 -0.00010 -0.00084 -0.00061 -0.00146 -3.09487 D48 1.17816 -0.00011 -0.00080 -0.00103 -0.00183 1.17633 D49 1.07696 0.00005 -0.00089 -0.00013 -0.00102 1.07595 D50 -1.06951 0.00002 -0.00072 -0.00053 -0.00125 -1.07076 D51 -3.08112 0.00001 -0.00068 -0.00095 -0.00162 -3.08274 D52 -3.13105 0.00013 0.00011 -0.00048 -0.00036 -3.13142 D53 1.00566 0.00009 0.00028 -0.00088 -0.00059 1.00507 D54 -1.00595 0.00009 0.00033 -0.00130 -0.00097 -1.00692 D55 -1.05894 -0.00009 -0.00047 -0.00348 -0.00395 -1.06289 D56 1.03886 -0.00006 -0.00085 -0.00265 -0.00350 1.03536 D57 -3.14101 -0.00008 -0.00072 -0.00307 -0.00380 3.13838 D58 1.07681 0.00001 -0.00213 -0.00201 -0.00413 1.07268 D59 -3.10858 0.00004 -0.00251 -0.00118 -0.00368 -3.11226 D60 -1.00526 0.00002 -0.00238 -0.00160 -0.00398 -1.00924 D61 -3.13855 0.00000 -0.00105 -0.00272 -0.00377 3.14087 D62 -1.04075 0.00003 -0.00143 -0.00189 -0.00332 -1.04407 D63 1.06257 0.00001 -0.00130 -0.00232 -0.00362 1.05895 Item Value Threshold Converged? Maximum Force 0.000995 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.010401 0.001800 NO RMS Displacement 0.002350 0.001200 NO Predicted change in Energy=-9.468192D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005518 -0.002381 -0.004312 2 6 0 -0.008789 -0.000074 1.529515 3 6 0 1.426922 0.003287 2.082967 4 6 0 2.224750 1.176487 1.515612 5 6 0 2.267204 1.200254 -0.017796 6 6 0 0.814569 1.172770 -0.552174 7 1 0 0.844950 1.141174 -1.648855 8 1 0 0.319582 2.118831 -0.284926 9 1 0 2.766682 0.276431 -0.344464 10 6 0 3.033001 2.400187 -0.585628 11 1 0 2.562594 3.344100 -0.280776 12 1 0 4.069073 2.411621 -0.237109 13 1 0 3.036849 2.368920 -1.681120 14 1 0 1.846139 2.128149 1.900039 15 35 0 4.081636 1.089072 2.275681 16 1 0 1.930764 -0.932297 1.807897 17 1 0 1.423860 0.052453 3.176900 18 1 0 -0.545133 0.888479 1.893148 19 1 0 -0.548875 -0.871695 1.919456 20 1 0 0.424347 -0.947882 -0.365415 21 1 0 -1.031796 0.042447 -0.389636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533833 0.000000 3 C 2.531531 1.538697 0.000000 4 C 2.945164 2.524516 1.528011 0.000000 5 C 2.571337 3.002516 2.559689 1.534180 0.000000 6 C 1.534168 2.527233 2.947309 2.502870 1.548051 7 H 2.176128 3.483296 3.944613 3.452383 2.164867 8 H 2.164249 2.808876 3.362833 2.785608 2.169878 9 H 2.806872 3.360282 2.786033 2.136275 1.099836 10 C 3.916996 4.414472 3.930142 2.562405 1.532553 11 H 4.227358 4.590497 4.247124 2.835435 2.180020 12 H 4.741718 5.056302 4.261899 2.828271 2.182256 13 H 4.206037 5.019584 4.728259 3.507206 2.173656 14 H 3.405047 2.847346 2.173533 1.093980 2.171722 15 Br 4.805670 4.298207 2.874643 2.008326 2.926528 16 H 2.810344 2.169885 1.097650 2.149145 2.827387 17 H 3.488014 2.183832 1.095042 2.159804 3.497822 18 H 2.164525 1.099736 2.169930 2.810290 3.414403 19 H 2.179869 1.097027 2.167049 3.471474 3.997026 20 H 1.099614 2.162569 2.811486 3.360455 2.851569 21 H 1.097147 2.175199 3.487204 3.939683 3.515989 6 7 8 9 10 6 C 0.000000 7 H 1.097557 0.000000 8 H 1.100666 1.758445 0.000000 9 H 2.158081 2.478361 3.063704 0.000000 10 C 2.535570 2.739185 2.744490 2.153932 0.000000 11 H 2.800700 3.110438 2.555856 3.075109 1.097811 12 H 3.496543 3.741929 3.761209 2.503354 1.093180 13 H 2.764747 2.512533 3.065199 2.497628 1.095945 14 H 2.826700 3.817217 2.665433 3.051893 2.767884 15 Br 4.321747 5.087321 4.665851 3.042145 3.317491 16 H 3.353674 4.174615 4.035492 2.606231 4.248451 17 H 3.941108 4.980800 4.180142 3.775359 4.717817 18 H 2.812331 3.813393 2.646791 4.043467 4.607887 19 H 3.485365 4.327497 3.815332 4.175697 5.459898 20 H 2.164328 2.487625 3.069557 2.643089 4.250075 21 H 2.170970 2.512968 2.479628 3.805947 4.703183 11 12 13 14 15 11 H 0.000000 12 H 1.772260 0.000000 13 H 1.771117 1.775521 0.000000 14 H 2.597652 3.096643 3.781595 0.000000 15 Br 3.732038 2.839614 4.287874 2.493639 0.000000 16 H 4.800972 4.464998 4.928965 3.063002 2.988479 17 H 4.907869 4.921208 5.618550 2.473299 2.991747 18 H 4.518183 5.305549 5.272351 2.693513 4.646887 19 H 5.682885 6.062704 6.026869 3.838689 5.041144 20 H 4.795870 4.958503 4.422377 4.076241 4.949782 21 H 4.881844 5.626288 4.861510 4.227916 5.860591 16 17 18 19 20 16 H 0.000000 17 H 1.760924 0.000000 18 H 3.074500 2.494773 0.000000 19 H 2.482886 2.515333 1.760374 0.000000 20 H 2.644394 3.814144 3.068096 2.484673 0.000000 21 H 3.815237 4.330188 2.482682 2.529975 1.761162 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] 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 -2.841404 -0.310304 -0.372613 2 6 0 -2.144268 -1.504919 0.290365 3 6 0 -0.636896 -1.503374 -0.018525 4 6 0 -0.000129 -0.176115 0.391023 5 6 0 -0.658429 1.044285 -0.265463 6 6 0 -2.175968 1.009522 0.038393 7 1 0 -2.654985 1.855597 -0.470854 8 1 0 -2.326473 1.173590 1.116305 9 1 0 -0.527339 0.940098 -1.352476 10 6 0 -0.045341 2.377020 0.177999 11 1 0 -0.157582 2.517986 1.260921 12 1 0 1.020764 2.422728 -0.059432 13 1 0 -0.546940 3.214387 -0.320308 14 1 0 0.005438 -0.065326 1.479364 15 35 0 1.954103 -0.259111 -0.064459 16 1 0 -0.480450 -1.652923 -1.094627 17 1 0 -0.132291 -2.329437 0.493443 18 1 0 -2.296672 -1.460007 1.378564 19 1 0 -2.585746 -2.450600 -0.047648 20 1 0 -2.790510 -0.420490 -1.465508 21 1 0 -3.906220 -0.293429 -0.108770 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3196678 0.8678954 0.6628233 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 619.9057178407 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= 161 RedAO= T EigKep= 7.43D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510024/Gau-3621.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000133 -0.000002 0.000835 Ang= -0.10 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) = -2846.30533055 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 0.000074572 -0.000001949 0.000019754 2 6 -0.000112895 0.000004731 -0.000005921 3 6 0.000007753 0.000012412 -0.000028302 4 6 0.000008516 -0.000026627 -0.000012154 5 6 0.000019440 0.000015999 0.000132780 6 6 -0.000098704 0.000003446 -0.000114814 7 1 0.000028025 -0.000008138 0.000031505 8 1 0.000018628 0.000010776 0.000016250 9 1 -0.000017539 -0.000041475 -0.000087010 10 6 -0.000028785 0.000022584 -0.000081692 11 1 0.000000537 -0.000002380 0.000000833 12 1 -0.000023253 0.000014470 -0.000039526 13 1 0.000006462 0.000013129 -0.000009934 14 1 -0.000128345 0.000052920 0.000016845 15 35 0.000243130 -0.000051256 0.000167340 16 1 -0.000025529 -0.000044424 -0.000013333 17 1 -0.000038972 0.000008066 0.000008964 18 1 0.000008432 0.000014286 0.000015231 19 1 0.000069730 0.000012737 -0.000002143 20 1 0.000001144 -0.000003943 -0.000011811 21 1 -0.000012348 -0.000005363 -0.000002863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243130 RMS 0.000056955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290363 RMS 0.000044501 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= -8.11D-06 DEPred=-9.47D-06 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 8.4853D-01 5.8715D-02 Trust test= 8.56D-01 RLast= 1.96D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00335 0.00469 0.00533 0.00599 0.01855 Eigenvalues --- 0.01928 0.03471 0.03616 0.03735 0.04117 Eigenvalues --- 0.04461 0.04689 0.04825 0.04912 0.05388 Eigenvalues --- 0.05470 0.05571 0.05610 0.05972 0.06576 Eigenvalues --- 0.07926 0.08036 0.08066 0.08386 0.08529 Eigenvalues --- 0.08809 0.10745 0.12036 0.13797 0.14888 Eigenvalues --- 0.15950 0.16001 0.16028 0.16358 0.17765 Eigenvalues --- 0.19069 0.22602 0.26860 0.27927 0.28268 Eigenvalues --- 0.28566 0.29168 0.29500 0.31127 0.33598 Eigenvalues --- 0.33697 0.33716 0.33730 0.33930 0.33941 Eigenvalues --- 0.33979 0.34002 0.34051 0.34143 0.34222 Eigenvalues --- 0.34438 0.34842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.57343977D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95367 0.06930 -0.03278 0.00982 Iteration 1 RMS(Cart)= 0.00070241 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89852 -0.00002 -0.00006 0.00001 -0.00005 2.89847 R2 2.89916 -0.00002 -0.00004 -0.00006 -0.00010 2.89906 R3 2.07797 0.00001 0.00001 0.00001 0.00001 2.07798 R4 2.07331 0.00001 -0.00001 0.00006 0.00005 2.07335 R5 2.90772 0.00000 0.00002 0.00000 0.00003 2.90774 R6 2.07820 0.00001 -0.00000 0.00004 0.00003 2.07823 R7 2.07308 -0.00005 0.00001 -0.00015 -0.00014 2.07295 R8 2.88752 0.00003 0.00000 -0.00001 -0.00001 2.88751 R9 2.07426 0.00003 -0.00003 0.00012 0.00009 2.07435 R10 2.06933 0.00001 0.00000 -0.00000 -0.00000 2.06933 R11 2.89918 0.00016 0.00019 -0.00002 0.00017 2.89935 R12 2.06732 0.00010 -0.00005 0.00032 0.00027 2.06759 R13 3.79519 0.00029 -0.00005 0.00179 0.00174 3.79693 R14 2.92539 0.00004 0.00004 0.00021 0.00026 2.92565 R15 2.07839 0.00005 -0.00003 0.00019 0.00016 2.07855 R16 2.89610 0.00006 0.00003 0.00010 0.00013 2.89624 R17 2.07408 -0.00003 0.00001 -0.00011 -0.00010 2.07399 R18 2.07996 0.00000 -0.00001 0.00003 0.00002 2.07997 R19 2.07456 -0.00000 0.00000 -0.00001 -0.00001 2.07455 R20 2.06581 -0.00003 -0.00004 -0.00001 -0.00005 2.06576 R21 2.07104 0.00001 0.00001 -0.00001 0.00000 2.07104 A1 1.93595 0.00002 -0.00007 -0.00000 -0.00006 1.93589 A2 1.90765 -0.00000 0.00007 -0.00000 0.00007 1.90771 A3 1.92746 -0.00001 -0.00005 0.00005 0.00000 1.92746 A4 1.90964 -0.00001 0.00006 -0.00006 -0.00000 1.90963 A5 1.92123 -0.00001 -0.00003 0.00006 0.00003 1.92126 A6 1.86030 0.00000 0.00002 -0.00005 -0.00003 1.86026 A7 1.93660 0.00001 -0.00005 -0.00018 -0.00023 1.93637 A8 1.91018 0.00001 0.00004 0.00025 0.00029 1.91047 A9 1.93404 0.00001 -0.00008 0.00024 0.00016 1.93420 A10 1.91173 -0.00000 0.00003 0.00003 0.00005 1.91178 A11 1.91054 -0.00004 0.00008 -0.00061 -0.00053 1.91002 A12 1.85909 0.00001 -0.00001 0.00029 0.00028 1.85937 A13 1.93404 0.00003 0.00012 -0.00001 0.00011 1.93415 A14 1.91378 -0.00002 0.00000 -0.00033 -0.00033 1.91345 A15 1.93565 -0.00004 -0.00001 -0.00040 -0.00041 1.93524 A16 1.89834 0.00002 -0.00016 0.00070 0.00055 1.89889 A17 1.91550 0.00000 0.00006 -0.00012 -0.00006 1.91544 A18 1.86492 0.00001 -0.00002 0.00018 0.00016 1.86508 A19 1.97954 -0.00005 0.00010 -0.00011 -0.00001 1.97954 A20 1.93556 -0.00004 -0.00017 -0.00026 -0.00042 1.93515 A21 1.88475 -0.00004 -0.00012 -0.00009 -0.00021 1.88454 A22 1.92551 0.00001 -0.00012 0.00012 0.00000 1.92552 A23 1.93195 0.00011 0.00028 0.00022 0.00050 1.93245 A24 1.79760 0.00002 0.00000 0.00015 0.00015 1.79774 A25 1.89524 0.00002 0.00012 -0.00004 0.00008 1.89532 A26 1.87174 -0.00000 -0.00010 0.00082 0.00071 1.87245 A27 1.97826 0.00010 0.00023 0.00035 0.00058 1.97885 A28 1.88463 -0.00001 -0.00004 -0.00059 -0.00063 1.88400 A29 1.93359 -0.00011 -0.00020 -0.00056 -0.00076 1.93283 A30 1.89725 0.00000 -0.00002 0.00002 -0.00000 1.89725 A31 1.97352 -0.00002 0.00006 -0.00013 -0.00007 1.97346 A32 1.92791 0.00000 -0.00008 0.00023 0.00015 1.92806 A33 1.90847 0.00003 -0.00002 0.00017 0.00015 1.90862 A34 1.89595 -0.00001 0.00010 -0.00043 -0.00033 1.89562 A35 1.89961 -0.00001 -0.00003 -0.00009 -0.00012 1.89949 A36 1.85439 0.00001 -0.00004 0.00027 0.00023 1.85462 A37 1.93500 -0.00001 -0.00001 -0.00002 -0.00003 1.93497 A38 1.94298 0.00004 -0.00000 0.00023 0.00023 1.94321 A39 1.92813 0.00001 0.00003 -0.00007 -0.00004 1.92809 A40 1.88450 -0.00001 0.00002 -0.00001 0.00001 1.88451 A41 1.87928 -0.00001 -0.00003 -0.00003 -0.00005 1.87922 A42 1.89194 -0.00003 -0.00001 -0.00012 -0.00013 1.89181 D1 -0.96075 -0.00002 -0.00031 -0.00029 -0.00060 -0.96135 D2 1.15099 -0.00001 -0.00028 -0.00021 -0.00049 1.15050 D3 -3.08705 0.00002 -0.00032 0.00045 0.00012 -3.08692 D4 1.14631 -0.00001 -0.00023 -0.00037 -0.00060 1.14571 D5 -3.02514 -0.00001 -0.00021 -0.00029 -0.00049 -3.02563 D6 -0.97999 0.00002 -0.00025 0.00037 0.00012 -0.97987 D7 -3.09565 -0.00002 -0.00019 -0.00041 -0.00060 -3.09625 D8 -0.98391 -0.00001 -0.00017 -0.00032 -0.00049 -0.98440 D9 1.06123 0.00002 -0.00021 0.00033 0.00012 1.06136 D10 0.97368 0.00001 0.00017 0.00021 0.00038 0.97406 D11 3.10256 -0.00001 0.00029 -0.00028 0.00001 3.10257 D12 -1.14583 0.00001 0.00018 0.00029 0.00047 -1.14536 D13 -1.13220 0.00000 0.00009 0.00025 0.00034 -1.13186 D14 0.99668 -0.00002 0.00021 -0.00024 -0.00003 0.99665 D15 3.03147 0.00000 0.00010 0.00033 0.00043 3.03190 D16 3.11220 0.00001 0.00005 0.00031 0.00036 3.11256 D17 -1.04210 -0.00001 0.00016 -0.00017 -0.00001 -1.04211 D18 0.99269 0.00001 0.00006 0.00039 0.00045 0.99314 D19 0.96317 0.00002 0.00006 0.00030 0.00036 0.96353 D20 -1.13260 -0.00001 0.00018 -0.00036 -0.00018 -1.13278 D21 3.09512 0.00001 0.00021 -0.00013 0.00008 3.09520 D22 -1.14766 0.00000 0.00003 0.00008 0.00011 -1.14754 D23 3.03975 -0.00002 0.00015 -0.00057 -0.00042 3.03933 D24 0.98429 -0.00000 0.00018 -0.00035 -0.00017 0.98412 D25 3.10314 0.00001 -0.00002 0.00006 0.00005 3.10319 D26 1.00737 -0.00002 0.00010 -0.00059 -0.00049 1.00687 D27 -1.04809 0.00001 0.00013 -0.00037 -0.00024 -1.04833 D28 -0.98407 0.00003 0.00044 -0.00027 0.00017 -0.98390 D29 1.19391 -0.00003 0.00025 -0.00041 -0.00016 1.19375 D30 -3.13187 -0.00005 0.00009 -0.00041 -0.00031 -3.13218 D31 1.12089 0.00003 0.00041 -0.00023 0.00018 1.12108 D32 -2.98431 -0.00003 0.00022 -0.00037 -0.00015 -2.98445 D33 -1.02690 -0.00005 0.00007 -0.00037 -0.00030 -1.02720 D34 -3.12775 0.00006 0.00033 0.00032 0.00066 -3.12709 D35 -0.94976 -0.00000 0.00015 0.00018 0.00033 -0.94943 D36 1.00765 -0.00002 -0.00001 0.00018 0.00018 1.00782 D37 0.95537 -0.00003 -0.00061 0.00012 -0.00049 0.95487 D38 -1.07706 -0.00002 -0.00057 0.00040 -0.00017 -1.07723 D39 3.11210 -0.00008 -0.00062 -0.00039 -0.00101 3.11109 D40 -1.22803 0.00005 -0.00040 0.00046 0.00006 -1.22797 D41 3.02273 0.00006 -0.00036 0.00074 0.00038 3.02311 D42 0.92870 -0.00000 -0.00040 -0.00005 -0.00045 0.92825 D43 3.07695 -0.00004 -0.00049 0.00009 -0.00040 3.07655 D44 1.04452 -0.00003 -0.00044 0.00036 -0.00008 1.04444 D45 -1.04950 -0.00009 -0.00049 -0.00043 -0.00092 -1.05042 D46 -0.94817 0.00000 0.00029 -0.00011 0.00018 -0.94799 D47 -3.09487 0.00002 0.00027 0.00001 0.00027 -3.09460 D48 1.17633 0.00002 0.00028 -0.00004 0.00024 1.17657 D49 1.07595 0.00000 0.00020 0.00052 0.00073 1.07667 D50 -1.07076 0.00002 0.00019 0.00064 0.00082 -1.06993 D51 -3.08274 0.00002 0.00020 0.00059 0.00079 -3.08195 D52 -3.13142 -0.00006 0.00004 -0.00014 -0.00010 -3.13152 D53 1.00507 -0.00005 0.00002 -0.00003 -0.00001 1.00506 D54 -1.00692 -0.00004 0.00003 -0.00007 -0.00004 -1.00696 D55 -1.06289 0.00002 0.00020 0.00077 0.00097 -1.06192 D56 1.03536 0.00002 0.00021 0.00090 0.00111 1.03647 D57 3.13838 0.00002 0.00022 0.00086 0.00107 3.13945 D58 1.07268 0.00003 0.00038 0.00055 0.00092 1.07360 D59 -3.11226 0.00004 0.00039 0.00068 0.00107 -3.11119 D60 -1.00924 0.00003 0.00040 0.00064 0.00103 -1.00821 D61 3.14087 -0.00005 0.00020 -0.00049 -0.00030 3.14057 D62 -1.04407 -0.00004 0.00021 -0.00036 -0.00016 -1.04423 D63 1.05895 -0.00004 0.00021 -0.00040 -0.00019 1.05876 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003274 0.001800 NO RMS Displacement 0.000702 0.001200 YES Predicted change in Energy=-7.866282D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005182 -0.002414 -0.004347 2 6 0 -0.008947 0.000296 1.529451 3 6 0 1.426730 0.003211 2.083036 4 6 0 2.225066 1.176177 1.515928 5 6 0 2.267556 1.200221 -0.017564 6 6 0 0.814851 1.172737 -0.552144 7 1 0 0.845712 1.141060 -1.648759 8 1 0 0.319962 2.118870 -0.284935 9 1 0 2.766756 0.276477 -0.345169 10 6 0 3.032544 2.400458 -0.586034 11 1 0 2.562233 3.344203 -0.280539 12 1 0 4.069029 2.412190 -0.238842 13 1 0 3.035146 2.369379 -1.681538 14 1 0 1.846274 2.127847 1.900568 15 35 0 4.082382 1.087954 2.277292 16 1 0 1.929875 -0.932881 1.808230 17 1 0 1.423137 0.052590 3.176957 18 1 0 -0.545093 0.889031 1.892985 19 1 0 -0.548820 -0.871280 1.919584 20 1 0 0.424970 -0.947912 -0.365135 21 1 0 -1.031367 0.042120 -0.390023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533805 0.000000 3 C 2.531318 1.538712 0.000000 4 C 2.945220 2.524617 1.528006 0.000000 5 C 2.571351 3.002589 2.559755 1.534269 0.000000 6 C 1.534117 2.527113 2.947263 2.503126 1.548187 7 H 2.176154 3.483217 3.944436 3.452404 2.164702 8 H 2.164323 2.808653 3.362772 2.785893 2.169914 9 H 2.806703 3.360804 2.786848 2.136954 1.099922 10 C 3.916623 4.414376 3.930568 2.563031 1.532623 11 H 4.227026 4.590070 4.247127 2.835721 2.180057 12 H 4.741782 5.057073 4.263338 2.829691 2.182462 13 H 4.204993 5.018915 4.728400 3.507670 2.173691 14 H 3.405085 2.847112 2.173337 1.094124 2.171911 15 Br 4.806554 4.298981 2.875220 2.009249 2.927894 16 H 2.809920 2.169693 1.097698 2.149582 2.828016 17 H 3.487667 2.183547 1.095041 2.159758 3.497866 18 H 2.164727 1.099754 2.169996 2.810410 3.414386 19 H 2.179904 1.096956 2.166621 3.471233 3.996953 20 H 1.099621 2.162600 2.810996 3.360133 2.851386 21 H 1.097171 2.175195 3.487087 3.939936 3.516080 6 7 8 9 10 6 C 0.000000 7 H 1.097506 0.000000 8 H 1.100674 1.758562 0.000000 9 H 2.157789 2.477349 3.063469 0.000000 10 C 2.535075 2.738193 2.743730 2.154055 0.000000 11 H 2.800424 3.110033 2.555238 3.075215 1.097804 12 H 3.496295 3.740777 3.760807 2.503696 1.093152 13 H 2.763547 2.510670 3.063573 2.497629 1.095948 14 H 2.826988 3.817406 2.665732 3.052571 2.768527 15 Br 4.323153 5.088489 4.667290 3.044120 3.320160 16 H 3.353844 4.174615 4.035634 2.607689 4.249650 17 H 3.940931 4.980534 4.179857 3.776349 4.718345 18 H 2.812222 3.813372 2.646537 4.043872 4.607541 19 H 3.485261 4.327506 3.815191 4.176062 5.459722 20 H 2.164285 2.487673 3.069627 2.642629 4.249684 21 H 2.170968 2.513068 2.479924 3.805611 4.702717 11 12 13 14 15 11 H 0.000000 12 H 1.772236 0.000000 13 H 1.771080 1.775421 0.000000 14 H 2.597950 3.098155 3.781961 0.000000 15 Br 3.734168 2.843362 4.290814 2.494690 0.000000 16 H 4.801695 4.467212 4.930012 3.063262 2.989495 17 H 4.907804 4.923022 5.618813 2.472834 2.992150 18 H 4.517472 5.306112 5.271314 2.693206 4.647665 19 H 5.682384 6.063375 6.026173 3.838177 5.041288 20 H 4.795550 4.958367 4.421578 4.076004 4.950135 21 H 4.881567 5.626200 4.860110 4.228225 5.861635 16 17 18 19 20 16 H 0.000000 17 H 1.761066 0.000000 18 H 3.074412 2.494423 0.000000 19 H 2.481959 2.514585 1.760516 0.000000 20 H 2.643573 3.813628 3.068303 2.484770 0.000000 21 H 3.814695 4.329902 2.483112 2.530107 1.761165 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] 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 -2.841319 -0.311850 -0.372943 2 6 0 -2.143701 -1.505774 0.290707 3 6 0 -0.636334 -1.503417 -0.018281 4 6 0 -0.000153 -0.175797 0.390987 5 6 0 -0.659293 1.044269 -0.265485 6 6 0 -2.176997 1.008463 0.038115 7 1 0 -2.656180 1.854174 -0.471468 8 1 0 -2.327692 1.172577 1.116002 9 1 0 -0.528638 0.940807 -1.352707 10 6 0 -0.048264 2.377938 0.178257 11 1 0 -0.160408 2.518319 1.261258 12 1 0 1.017641 2.425796 -0.059523 13 1 0 -0.551523 3.214614 -0.319542 14 1 0 0.005125 -0.065152 1.479489 15 35 0 1.955033 -0.258600 -0.064503 16 1 0 -0.480204 -1.653603 -1.094389 17 1 0 -0.131577 -2.329082 0.494176 18 1 0 -2.296124 -1.460679 1.378913 19 1 0 -2.584105 -2.451887 -0.047267 20 1 0 -2.789799 -0.422221 -1.465797 21 1 0 -3.906311 -0.295659 -0.109668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3187845 0.8674283 0.6624957 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 619.7797230999 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= 161 RedAO= T EigKep= 7.43D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510024/Gau-3621.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 0.000017 -0.000274 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) = -2846.30533132 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 -0.000000749 0.000013440 0.000004461 2 6 -0.000030308 0.000008959 -0.000021658 3 6 0.000000936 -0.000004874 0.000007438 4 6 0.000075080 -0.000012140 -0.000000299 5 6 0.000010750 0.000003659 0.000032696 6 6 -0.000056708 0.000003255 -0.000014809 7 1 0.000006911 -0.000002926 0.000006757 8 1 0.000001517 -0.000004044 0.000000130 9 1 -0.000001009 0.000005405 0.000010136 10 6 -0.000001204 0.000000010 -0.000002631 11 1 0.000002392 -0.000000844 0.000005398 12 1 0.000004492 0.000006215 -0.000000429 13 1 0.000003947 0.000001702 -0.000004246 14 1 -0.000035431 -0.000008579 -0.000017544 15 35 0.000014953 -0.000002057 -0.000000319 16 1 -0.000000330 0.000011926 -0.000004806 17 1 -0.000002194 -0.000004136 0.000011455 18 1 0.000002170 -0.000005113 -0.000005629 19 1 0.000007553 -0.000003286 -0.000001414 20 1 -0.000001211 -0.000002432 -0.000001553 21 1 -0.000001556 -0.000004139 -0.000003132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075080 RMS 0.000015392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047970 RMS 0.000007648 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= -7.77D-07 DEPred=-7.87D-07 R= 9.87D-01 Trust test= 9.87D-01 RLast= 4.76D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00334 0.00469 0.00538 0.00604 0.01827 Eigenvalues --- 0.01927 0.03551 0.03640 0.03891 0.04142 Eigenvalues --- 0.04393 0.04692 0.04824 0.04909 0.05397 Eigenvalues --- 0.05471 0.05574 0.05609 0.05984 0.06589 Eigenvalues --- 0.07887 0.08035 0.08059 0.08366 0.08513 Eigenvalues --- 0.08724 0.10697 0.12024 0.13328 0.14730 Eigenvalues --- 0.15760 0.15963 0.16001 0.16046 0.17534 Eigenvalues --- 0.19048 0.22679 0.26721 0.27811 0.28301 Eigenvalues --- 0.28408 0.29120 0.29328 0.31388 0.33596 Eigenvalues --- 0.33696 0.33728 0.33756 0.33928 0.33943 Eigenvalues --- 0.33980 0.34002 0.34060 0.34143 0.34275 Eigenvalues --- 0.34594 0.34933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.86137722D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03737 -0.03533 -0.01565 0.01104 0.00257 Iteration 1 RMS(Cart)= 0.00011767 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89847 -0.00001 0.00000 -0.00004 -0.00004 2.89843 R2 2.89906 -0.00001 -0.00000 -0.00004 -0.00004 2.89902 R3 2.07798 0.00000 0.00000 0.00001 0.00001 2.07799 R4 2.07335 0.00000 0.00001 0.00000 0.00001 2.07336 R5 2.90774 0.00003 -0.00003 0.00014 0.00011 2.90785 R6 2.07823 -0.00001 0.00000 -0.00002 -0.00002 2.07822 R7 2.07295 -0.00000 -0.00001 -0.00001 -0.00001 2.07293 R8 2.88751 0.00001 0.00012 -0.00008 0.00005 2.88756 R9 2.07435 -0.00001 0.00002 -0.00004 -0.00002 2.07432 R10 2.06933 0.00001 0.00001 0.00003 0.00004 2.06937 R11 2.89935 -0.00002 0.00010 -0.00015 -0.00005 2.89930 R12 2.06759 -0.00000 0.00005 -0.00004 0.00001 2.06761 R13 3.79693 0.00001 -0.00023 0.00020 -0.00003 3.79690 R14 2.92565 0.00005 -0.00002 0.00019 0.00017 2.92582 R15 2.07855 -0.00001 0.00002 -0.00004 -0.00002 2.07854 R16 2.89624 0.00001 0.00001 0.00004 0.00005 2.89628 R17 2.07399 -0.00001 -0.00001 -0.00002 -0.00002 2.07396 R18 2.07997 -0.00000 0.00000 -0.00002 -0.00001 2.07996 R19 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07454 R20 2.06576 0.00000 0.00001 0.00000 0.00001 2.06577 R21 2.07104 0.00001 -0.00000 0.00002 0.00002 2.07106 A1 1.93589 -0.00000 0.00001 -0.00004 -0.00003 1.93586 A2 1.90771 -0.00000 -0.00001 -0.00001 -0.00002 1.90769 A3 1.92746 0.00000 0.00001 0.00002 0.00004 1.92750 A4 1.90963 0.00000 -0.00001 0.00001 -0.00000 1.90963 A5 1.92126 0.00000 0.00001 0.00004 0.00005 1.92131 A6 1.86026 -0.00000 -0.00001 -0.00003 -0.00003 1.86023 A7 1.93637 0.00001 0.00001 0.00004 0.00005 1.93642 A8 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A9 1.93420 -0.00000 0.00002 -0.00003 -0.00001 1.93418 A10 1.91178 0.00000 -0.00001 0.00005 0.00004 1.91182 A11 1.91002 -0.00001 -0.00003 -0.00009 -0.00012 1.90990 A12 1.85937 0.00000 0.00001 0.00003 0.00005 1.85942 A13 1.93415 0.00000 0.00009 -0.00006 0.00003 1.93418 A14 1.91345 0.00000 -0.00001 -0.00001 -0.00002 1.91343 A15 1.93524 -0.00000 -0.00004 0.00003 -0.00001 1.93523 A16 1.89889 -0.00001 0.00002 -0.00011 -0.00008 1.89880 A17 1.91544 0.00000 -0.00007 0.00013 0.00006 1.91550 A18 1.86508 0.00000 -0.00000 0.00002 0.00002 1.86510 A19 1.97954 -0.00000 -0.00018 0.00010 -0.00008 1.97946 A20 1.93515 -0.00001 -0.00017 -0.00007 -0.00023 1.93492 A21 1.88454 0.00001 0.00018 -0.00003 0.00015 1.88469 A22 1.92552 -0.00001 -0.00017 -0.00004 -0.00020 1.92532 A23 1.93245 -0.00000 0.00010 -0.00001 0.00008 1.93254 A24 1.79774 0.00001 0.00028 0.00004 0.00032 1.79806 A25 1.89532 0.00001 0.00008 -0.00000 0.00007 1.89539 A26 1.87245 -0.00001 0.00002 -0.00011 -0.00008 1.87237 A27 1.97885 0.00000 -0.00006 0.00009 0.00004 1.97888 A28 1.88400 0.00000 -0.00001 0.00000 -0.00000 1.88399 A29 1.93283 -0.00000 -0.00003 0.00002 -0.00001 1.93283 A30 1.89725 0.00000 -0.00001 -0.00001 -0.00002 1.89722 A31 1.97346 0.00000 -0.00000 -0.00001 -0.00001 1.97345 A32 1.92806 -0.00000 0.00001 -0.00002 -0.00001 1.92804 A33 1.90862 0.00000 0.00001 0.00003 0.00004 1.90866 A34 1.89562 -0.00000 -0.00003 -0.00007 -0.00010 1.89552 A35 1.89949 -0.00000 -0.00000 0.00004 0.00004 1.89953 A36 1.85462 0.00000 0.00002 0.00004 0.00005 1.85467 A37 1.93497 -0.00000 -0.00000 -0.00002 -0.00003 1.93494 A38 1.94321 0.00001 0.00005 0.00001 0.00005 1.94326 A39 1.92809 0.00000 -0.00002 0.00005 0.00003 1.92812 A40 1.88451 -0.00000 -0.00001 -0.00004 -0.00005 1.88446 A41 1.87922 0.00000 0.00000 0.00002 0.00002 1.87925 A42 1.89181 -0.00001 -0.00002 -0.00001 -0.00004 1.89177 D1 -0.96135 -0.00000 0.00007 -0.00006 0.00001 -0.96134 D2 1.15050 0.00000 0.00006 0.00003 0.00009 1.15059 D3 -3.08692 0.00000 0.00009 0.00005 0.00014 -3.08679 D4 1.14571 -0.00000 0.00005 -0.00007 -0.00002 1.14569 D5 -3.02563 0.00000 0.00005 0.00001 0.00006 -3.02557 D6 -0.97987 0.00000 0.00007 0.00003 0.00010 -0.97976 D7 -3.09625 -0.00000 0.00004 -0.00010 -0.00005 -3.09631 D8 -0.98440 -0.00000 0.00004 -0.00001 0.00003 -0.98438 D9 1.06136 0.00000 0.00007 0.00001 0.00007 1.06143 D10 0.97406 -0.00000 -0.00004 0.00000 -0.00004 0.97402 D11 3.10257 -0.00001 -0.00007 -0.00012 -0.00019 3.10239 D12 -1.14536 -0.00000 -0.00004 -0.00006 -0.00011 -1.14547 D13 -1.13186 0.00000 -0.00003 0.00003 0.00000 -1.13186 D14 0.99665 -0.00000 -0.00006 -0.00009 -0.00014 0.99651 D15 3.03190 0.00000 -0.00003 -0.00004 -0.00006 3.03184 D16 3.11256 0.00000 -0.00002 0.00003 0.00002 3.11258 D17 -1.04211 -0.00000 -0.00005 -0.00008 -0.00013 -1.04223 D18 0.99314 0.00000 -0.00002 -0.00003 -0.00005 0.99309 D19 0.96353 -0.00000 0.00002 -0.00001 0.00001 0.96354 D20 -1.13278 0.00000 -0.00006 0.00016 0.00010 -1.13268 D21 3.09520 0.00000 -0.00003 0.00012 0.00009 3.09529 D22 -1.14754 -0.00000 0.00002 -0.00007 -0.00005 -1.14759 D23 3.03933 0.00000 -0.00006 0.00011 0.00005 3.03938 D24 0.98412 0.00000 -0.00003 0.00007 0.00004 0.98416 D25 3.10319 -0.00000 0.00003 -0.00008 -0.00006 3.10313 D26 1.00687 0.00000 -0.00005 0.00009 0.00004 1.00691 D27 -1.04833 0.00000 -0.00002 0.00005 0.00003 -1.04830 D28 -0.98390 0.00001 0.00001 0.00005 0.00006 -0.98385 D29 1.19375 -0.00001 -0.00046 0.00002 -0.00045 1.19330 D30 -3.13218 0.00001 -0.00012 0.00001 -0.00011 -3.13229 D31 1.12108 0.00001 0.00007 -0.00007 0.00000 1.12108 D32 -2.98445 -0.00001 -0.00040 -0.00010 -0.00050 -2.98496 D33 -1.02720 0.00000 -0.00006 -0.00010 -0.00016 -1.02736 D34 -3.12709 0.00001 0.00005 -0.00003 0.00001 -3.12708 D35 -0.94943 -0.00001 -0.00043 -0.00006 -0.00049 -0.94993 D36 1.00782 0.00000 -0.00009 -0.00007 -0.00015 1.00767 D37 0.95487 -0.00001 0.00001 -0.00004 -0.00003 0.95484 D38 -1.07723 -0.00001 -0.00004 0.00002 -0.00002 -1.07725 D39 3.11109 -0.00001 -0.00001 0.00005 0.00004 3.11113 D40 -1.22797 0.00001 0.00048 0.00001 0.00049 -1.22748 D41 3.02311 0.00001 0.00043 0.00006 0.00050 3.02361 D42 0.92825 0.00001 0.00046 0.00010 0.00056 0.92881 D43 3.07655 0.00000 0.00018 -0.00001 0.00017 3.07673 D44 1.04444 0.00000 0.00014 0.00005 0.00018 1.04463 D45 -1.05042 0.00000 0.00016 0.00008 0.00025 -1.05017 D46 -0.94799 -0.00000 -0.00007 0.00005 -0.00002 -0.94801 D47 -3.09460 0.00000 -0.00006 0.00013 0.00007 -3.09453 D48 1.17657 0.00000 -0.00007 0.00011 0.00004 1.17661 D49 1.07667 -0.00000 -0.00001 -0.00008 -0.00009 1.07659 D50 -1.06993 -0.00000 0.00000 0.00001 0.00001 -1.06993 D51 -3.08195 -0.00000 0.00000 -0.00002 -0.00002 -3.08197 D52 -3.13152 -0.00000 -0.00003 -0.00008 -0.00012 -3.13164 D53 1.00506 -0.00000 -0.00003 0.00000 -0.00002 1.00503 D54 -1.00696 -0.00000 -0.00003 -0.00002 -0.00005 -1.00701 D55 -1.06192 -0.00000 0.00007 -0.00003 0.00004 -1.06188 D56 1.03647 -0.00000 0.00009 -0.00009 -0.00000 1.03647 D57 3.13945 -0.00000 0.00008 -0.00007 0.00001 3.13946 D58 1.07360 0.00000 0.00010 0.00005 0.00016 1.07376 D59 -3.11119 0.00000 0.00013 -0.00001 0.00012 -3.11108 D60 -1.00821 0.00000 0.00012 0.00001 0.00013 -1.00808 D61 3.14057 0.00000 0.00008 0.00006 0.00013 3.14070 D62 -1.04423 0.00000 0.00010 -0.00000 0.00009 -1.04413 D63 1.05876 0.00000 0.00009 0.00002 0.00010 1.05886 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000650 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-3.425471D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5341 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5387 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0998 -DE/DX = 0.0 ! ! R7 R(2,19) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.528 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0977 -DE/DX = 0.0 ! ! R10 R(3,17) 1.095 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5343 -DE/DX = 0.0 ! ! R12 R(4,14) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,15) 2.0092 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5482 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0999 -DE/DX = 0.0 ! ! R16 R(5,10) 1.5326 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0975 -DE/DX = 0.0 ! ! R18 R(6,8) 1.1007 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0978 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0932 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0959 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.9181 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.304 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.4353 -DE/DX = 0.0 ! ! A4 A(6,1,20) 109.4139 -DE/DX = 0.0 ! ! A5 A(6,1,21) 110.0803 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.5851 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.9457 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.462 -DE/DX = 0.0 ! ! A9 A(1,2,19) 110.8212 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.5369 -DE/DX = 0.0 ! ! A11 A(3,2,19) 109.4359 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.5343 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8186 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.6326 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.881 -DE/DX = 0.0 ! ! A16 A(4,3,16) 108.7981 -DE/DX = 0.0 ! ! A17 A(4,3,17) 109.7466 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.861 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.4191 -DE/DX = 0.0 ! ! A20 A(3,4,14) 110.8757 -DE/DX = 0.0 ! ! A21 A(3,4,15) 107.976 -DE/DX = 0.0 ! ! A22 A(5,4,14) 110.324 -DE/DX = 0.0 ! ! A23 A(5,4,15) 110.7215 -DE/DX = 0.0 ! ! A24 A(14,4,15) 103.0032 -DE/DX = 0.0 ! ! A25 A(4,5,6) 108.5937 -DE/DX = 0.0 ! ! A26 A(4,5,9) 107.2836 -DE/DX = 0.0 ! ! A27 A(4,5,10) 113.3796 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.9452 -DE/DX = 0.0 ! ! A29 A(6,5,10) 110.7433 -DE/DX = 0.0 ! ! A30 A(9,5,10) 108.7042 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.0707 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.4695 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.3558 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.611 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.8328 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.2617 -DE/DX = 0.0 ! ! A37 A(5,10,11) 110.8655 -DE/DX = 0.0 ! ! A38 A(5,10,12) 111.3376 -DE/DX = 0.0 ! ! A39 A(5,10,13) 110.4714 -DE/DX = 0.0 ! ! A40 A(11,10,12) 107.9745 -DE/DX = 0.0 ! ! A41 A(11,10,13) 107.6716 -DE/DX = 0.0 ! ! A42 A(12,10,13) 108.3928 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.0811 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 65.9188 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -176.8676 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 65.6443 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -173.3557 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -56.1422 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -177.4022 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -56.4022 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 60.8113 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.8093 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.7644 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.6246 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -64.8511 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 57.104 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 173.7151 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 178.3367 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -59.7082 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 56.9028 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.2064 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -64.9035 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 177.3419 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -65.7494 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 174.1407 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 56.3861 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 177.7996 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 57.6897 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -60.0649 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -56.3735 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 68.3969 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -179.4605 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 64.233 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -170.9966 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -58.854 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -179.1691 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -54.3986 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 57.7439 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 54.7102 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -61.721 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 178.2523 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -70.3573 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 173.2115 -DE/DX = 0.0 ! ! D42 D(14,4,5,10) 53.1848 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 176.2735 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 59.8423 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) -60.1845 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -54.3158 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -177.3074 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 67.4125 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 61.6888 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -61.3027 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -176.5828 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -179.4229 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 57.5856 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -57.6945 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) -60.8436 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 59.3853 -DE/DX = 0.0 ! ! D57 D(4,5,10,13) 179.8774 -DE/DX = 0.0 ! ! D58 D(6,5,10,11) 61.5129 -DE/DX = 0.0 ! ! D59 D(6,5,10,12) -178.2581 -DE/DX = 0.0 ! ! D60 D(6,5,10,13) -57.7661 -DE/DX = 0.0 ! ! D61 D(9,5,10,11) 179.9413 -DE/DX = 0.0 ! ! D62 D(9,5,10,12) -59.8298 -DE/DX = 0.0 ! ! D63 D(9,5,10,13) 60.6622 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005182 -0.002414 -0.004347 2 6 0 -0.008947 0.000296 1.529451 3 6 0 1.426730 0.003211 2.083036 4 6 0 2.225066 1.176177 1.515928 5 6 0 2.267556 1.200221 -0.017564 6 6 0 0.814851 1.172737 -0.552144 7 1 0 0.845712 1.141060 -1.648759 8 1 0 0.319962 2.118870 -0.284935 9 1 0 2.766756 0.276477 -0.345169 10 6 0 3.032544 2.400458 -0.586034 11 1 0 2.562233 3.344203 -0.280539 12 1 0 4.069029 2.412190 -0.238842 13 1 0 3.035146 2.369379 -1.681538 14 1 0 1.846274 2.127847 1.900568 15 35 0 4.082382 1.087954 2.277292 16 1 0 1.929875 -0.932881 1.808230 17 1 0 1.423137 0.052590 3.176957 18 1 0 -0.545093 0.889031 1.892985 19 1 0 -0.548820 -0.871280 1.919584 20 1 0 0.424970 -0.947912 -0.365135 21 1 0 -1.031367 0.042120 -0.390023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533805 0.000000 3 C 2.531318 1.538712 0.000000 4 C 2.945220 2.524617 1.528006 0.000000 5 C 2.571351 3.002589 2.559755 1.534269 0.000000 6 C 1.534117 2.527113 2.947263 2.503126 1.548187 7 H 2.176154 3.483217 3.944436 3.452404 2.164702 8 H 2.164323 2.808653 3.362772 2.785893 2.169914 9 H 2.806703 3.360804 2.786848 2.136954 1.099922 10 C 3.916623 4.414376 3.930568 2.563031 1.532623 11 H 4.227026 4.590070 4.247127 2.835721 2.180057 12 H 4.741782 5.057073 4.263338 2.829691 2.182462 13 H 4.204993 5.018915 4.728400 3.507670 2.173691 14 H 3.405085 2.847112 2.173337 1.094124 2.171911 15 Br 4.806554 4.298981 2.875220 2.009249 2.927894 16 H 2.809920 2.169693 1.097698 2.149582 2.828016 17 H 3.487667 2.183547 1.095041 2.159758 3.497866 18 H 2.164727 1.099754 2.169996 2.810410 3.414386 19 H 2.179904 1.096956 2.166621 3.471233 3.996953 20 H 1.099621 2.162600 2.810996 3.360133 2.851386 21 H 1.097171 2.175195 3.487087 3.939936 3.516080 6 7 8 9 10 6 C 0.000000 7 H 1.097506 0.000000 8 H 1.100674 1.758562 0.000000 9 H 2.157789 2.477349 3.063469 0.000000 10 C 2.535075 2.738193 2.743730 2.154055 0.000000 11 H 2.800424 3.110033 2.555238 3.075215 1.097804 12 H 3.496295 3.740777 3.760807 2.503696 1.093152 13 H 2.763547 2.510670 3.063573 2.497629 1.095948 14 H 2.826988 3.817406 2.665732 3.052571 2.768527 15 Br 4.323153 5.088489 4.667290 3.044120 3.320160 16 H 3.353844 4.174615 4.035634 2.607689 4.249650 17 H 3.940931 4.980534 4.179857 3.776349 4.718345 18 H 2.812222 3.813372 2.646537 4.043872 4.607541 19 H 3.485261 4.327506 3.815191 4.176062 5.459722 20 H 2.164285 2.487673 3.069627 2.642629 4.249684 21 H 2.170968 2.513068 2.479924 3.805611 4.702717 11 12 13 14 15 11 H 0.000000 12 H 1.772236 0.000000 13 H 1.771080 1.775421 0.000000 14 H 2.597950 3.098155 3.781961 0.000000 15 Br 3.734168 2.843362 4.290814 2.494690 0.000000 16 H 4.801695 4.467212 4.930012 3.063262 2.989495 17 H 4.907804 4.923022 5.618813 2.472834 2.992150 18 H 4.517472 5.306112 5.271314 2.693206 4.647665 19 H 5.682384 6.063375 6.026173 3.838177 5.041288 20 H 4.795550 4.958367 4.421578 4.076004 4.950135 21 H 4.881567 5.626200 4.860110 4.228225 5.861635 16 17 18 19 20 16 H 0.000000 17 H 1.761066 0.000000 18 H 3.074412 2.494423 0.000000 19 H 2.481959 2.514585 1.760516 0.000000 20 H 2.643573 3.813628 3.068303 2.484770 0.000000 21 H 3.814695 4.329902 2.483112 2.530107 1.761165 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] 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 -2.841319 -0.311850 -0.372943 2 6 0 -2.143701 -1.505774 0.290707 3 6 0 -0.636334 -1.503417 -0.018281 4 6 0 -0.000153 -0.175797 0.390987 5 6 0 -0.659293 1.044269 -0.265485 6 6 0 -2.176997 1.008463 0.038115 7 1 0 -2.656180 1.854174 -0.471468 8 1 0 -2.327692 1.172577 1.116002 9 1 0 -0.528638 0.940807 -1.352707 10 6 0 -0.048264 2.377938 0.178257 11 1 0 -0.160408 2.518319 1.261258 12 1 0 1.017641 2.425796 -0.059523 13 1 0 -0.551523 3.214614 -0.319542 14 1 0 0.005125 -0.065152 1.479489 15 35 0 1.955033 -0.258600 -0.064503 16 1 0 -0.480204 -1.653603 -1.094389 17 1 0 -0.131577 -2.329082 0.494176 18 1 0 -2.296124 -1.460679 1.378913 19 1 0 -2.584105 -2.451887 -0.047267 20 1 0 -2.789799 -0.422221 -1.465797 21 1 0 -3.906311 -0.295659 -0.109668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3187845 0.8674283 0.6624957 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88483 -61.84689 -56.36724 -56.36366 -56.36356 Alpha occ. eigenvalues -- -10.24127 -10.19916 -10.19154 -10.18969 -10.18882 Alpha occ. eigenvalues -- -10.18696 -10.17426 -8.55766 -6.51076 -6.49898 Alpha occ. eigenvalues -- -6.49888 -2.62649 -2.62322 -2.62314 -2.61374 Alpha occ. eigenvalues -- -2.61374 -0.85207 -0.77944 -0.76851 -0.71396 Alpha occ. eigenvalues -- -0.67497 -0.61049 -0.59090 -0.56336 -0.47444 Alpha occ. eigenvalues -- -0.45703 -0.45154 -0.43511 -0.42198 -0.39470 Alpha occ. eigenvalues -- -0.37996 -0.37054 -0.36213 -0.35233 -0.34193 Alpha occ. eigenvalues -- -0.32773 -0.31457 -0.30387 -0.26326 -0.26084 Alpha virt. eigenvalues -- 0.00321 0.08941 0.09925 0.10787 0.12669 Alpha virt. eigenvalues -- 0.14694 0.15648 0.16131 0.16572 0.16687 Alpha virt. eigenvalues -- 0.17523 0.18273 0.18593 0.18848 0.20276 Alpha virt. eigenvalues -- 0.23570 0.24952 0.25155 0.25378 0.26470 Alpha virt. eigenvalues -- 0.27560 0.32792 0.43728 0.44601 0.46594 Alpha virt. eigenvalues -- 0.47330 0.47938 0.49749 0.51316 0.52120 Alpha virt. eigenvalues -- 0.53585 0.54316 0.56855 0.58491 0.60987 Alpha virt. eigenvalues -- 0.62901 0.63947 0.66166 0.67352 0.68272 Alpha virt. eigenvalues -- 0.72391 0.73842 0.76220 0.78767 0.80932 Alpha virt. eigenvalues -- 0.81886 0.83573 0.85226 0.87487 0.88651 Alpha virt. eigenvalues -- 0.89233 0.90398 0.90968 0.92155 0.92770 Alpha virt. eigenvalues -- 0.93912 0.94819 0.95122 0.97050 0.98060 Alpha virt. eigenvalues -- 0.99772 1.07667 1.08783 1.18400 1.19793 Alpha virt. eigenvalues -- 1.33935 1.37518 1.40102 1.41101 1.50204 Alpha virt. eigenvalues -- 1.53923 1.59024 1.62243 1.69268 1.70604 Alpha virt. eigenvalues -- 1.72376 1.73800 1.80359 1.87726 1.88211 Alpha virt. eigenvalues -- 1.88706 1.89890 1.95137 1.97521 1.98795 Alpha virt. eigenvalues -- 2.00319 2.01780 2.07123 2.08176 2.12040 Alpha virt. eigenvalues -- 2.18483 2.21892 2.23324 2.29274 2.32302 Alpha virt. eigenvalues -- 2.37095 2.37669 2.39660 2.42277 2.44843 Alpha virt. eigenvalues -- 2.51117 2.61778 2.64637 2.70924 2.72642 Alpha virt. eigenvalues -- 2.78163 2.79375 4.11869 4.22398 4.23988 Alpha virt. eigenvalues -- 4.32969 4.54207 4.54648 4.61527 8.66518 Alpha virt. eigenvalues -- 73.47474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.000474 0.380175 -0.044341 -0.012326 -0.035590 0.374309 2 C 0.380175 5.032895 0.350113 -0.036615 -0.012361 -0.045342 3 C -0.044341 0.350113 5.065583 0.361448 -0.035263 -0.012480 4 C -0.012326 -0.036615 0.361448 5.046665 0.364575 -0.039265 5 C -0.035590 -0.012361 -0.035263 0.364575 4.940988 0.363632 6 C 0.374309 -0.045342 -0.012480 -0.039265 0.363632 5.059969 7 H -0.030589 0.004743 0.000079 0.004922 -0.031816 0.366754 8 H -0.040632 -0.004658 -0.000754 -0.007131 -0.039824 0.365817 9 H -0.003175 -0.000598 -0.005630 -0.049467 0.372315 -0.044642 10 C 0.004213 0.000114 0.004421 -0.044946 0.378033 -0.046834 11 H 0.000061 -0.000027 0.000056 -0.006358 -0.034621 -0.006081 12 H -0.000155 -0.000009 0.000092 -0.005724 -0.027617 0.004569 13 H 0.000053 -0.000004 -0.000130 0.004820 -0.030040 -0.003535 14 H -0.000392 -0.002204 -0.045372 0.360504 -0.045397 -0.004150 15 Br -0.000050 0.004973 -0.051719 0.251953 -0.047201 0.004585 16 H -0.004468 -0.037628 0.371625 -0.039906 -0.007097 -0.000620 17 H 0.004625 -0.030949 0.371152 -0.032986 0.004654 -0.000002 18 H -0.041040 0.371364 -0.039663 -0.004875 -0.000998 -0.004509 19 H -0.031210 0.368940 -0.030104 0.004359 0.000165 0.004736 20 H 0.372771 -0.040723 -0.004391 -0.001069 -0.004993 -0.039830 21 H 0.368095 -0.032341 0.004669 0.000220 0.004262 -0.030927 7 8 9 10 11 12 1 C -0.030589 -0.040632 -0.003175 0.004213 0.000061 -0.000155 2 C 0.004743 -0.004658 -0.000598 0.000114 -0.000027 -0.000009 3 C 0.000079 -0.000754 -0.005630 0.004421 0.000056 0.000092 4 C 0.004922 -0.007131 -0.049467 -0.044946 -0.006358 -0.005724 5 C -0.031816 -0.039824 0.372315 0.378033 -0.034621 -0.027617 6 C 0.366754 0.365817 -0.044642 -0.046834 -0.006081 0.004569 7 H 0.594006 -0.036211 -0.005115 -0.003966 -0.000349 -0.000048 8 H -0.036211 0.614907 0.006305 -0.004780 0.005402 -0.000038 9 H -0.005115 0.006305 0.618174 -0.042794 0.005517 -0.002753 10 C -0.003966 -0.004780 -0.042794 5.120168 0.371596 0.369357 11 H -0.000349 0.005402 0.005517 0.371596 0.581028 -0.028940 12 H -0.000048 -0.000038 -0.002753 0.369357 -0.028940 0.533351 13 H 0.004545 -0.000295 -0.003612 0.368038 -0.031457 -0.027077 14 H -0.000141 0.004885 0.006774 -0.005687 0.005310 0.000034 15 Br -0.000130 -0.000066 0.000229 -0.012834 0.000139 0.013364 16 H -0.000043 0.000164 0.005488 -0.000028 0.000006 0.000002 17 H 0.000013 -0.000030 -0.000090 -0.000130 0.000000 -0.000001 18 H -0.000055 0.005038 0.000154 -0.000032 -0.000005 0.000001 19 H -0.000168 -0.000047 -0.000028 0.000006 -0.000000 -0.000000 20 H -0.004098 0.005934 0.004785 0.000009 0.000005 0.000002 21 H -0.002273 -0.004281 -0.000036 -0.000144 0.000001 0.000002 13 14 15 16 17 18 1 C 0.000053 -0.000392 -0.000050 -0.004468 0.004625 -0.041040 2 C -0.000004 -0.002204 0.004973 -0.037628 -0.030949 0.371364 3 C -0.000130 -0.045372 -0.051719 0.371625 0.371152 -0.039663 4 C 0.004820 0.360504 0.251953 -0.039906 -0.032986 -0.004875 5 C -0.030040 -0.045397 -0.047201 -0.007097 0.004654 -0.000998 6 C -0.003535 -0.004150 0.004585 -0.000620 -0.000002 -0.004509 7 H 0.004545 -0.000141 -0.000130 -0.000043 0.000013 -0.000055 8 H -0.000295 0.004885 -0.000066 0.000164 -0.000030 0.005038 9 H -0.003612 0.006774 0.000229 0.005488 -0.000090 0.000154 10 C 0.368038 -0.005687 -0.012834 -0.000028 -0.000130 -0.000032 11 H -0.031457 0.005310 0.000139 0.000006 0.000000 -0.000005 12 H -0.027077 0.000034 0.013364 0.000002 -0.000001 0.000001 13 H 0.576266 -0.000087 0.000236 0.000001 0.000002 0.000000 14 H -0.000087 0.595212 -0.042185 0.006042 -0.005006 0.004356 15 Br 0.000236 -0.042185 35.054754 -0.000079 0.000018 -0.000058 16 H 0.000001 0.006042 -0.000079 0.583907 -0.034384 0.005634 17 H 0.000002 -0.005006 0.000018 -0.034384 0.575432 -0.003989 18 H 0.000000 0.004356 -0.000058 0.005634 -0.003989 0.609060 19 H -0.000000 -0.000102 -0.000144 -0.004387 -0.002473 -0.035745 20 H -0.000002 0.000134 -0.000048 0.004761 -0.000041 0.005940 21 H -0.000004 -0.000004 0.000008 -0.000025 -0.000149 -0.004314 19 20 21 1 C -0.031210 0.372771 0.368095 2 C 0.368940 -0.040723 -0.032341 3 C -0.030104 -0.004391 0.004669 4 C 0.004359 -0.001069 0.000220 5 C 0.000165 -0.004993 0.004262 6 C 0.004736 -0.039830 -0.030927 7 H -0.000168 -0.004098 -0.002273 8 H -0.000047 0.005934 -0.004281 9 H -0.000028 0.004785 -0.000036 10 C 0.000006 0.000009 -0.000144 11 H -0.000000 0.000005 0.000001 12 H -0.000000 0.000002 0.000002 13 H -0.000000 -0.000002 -0.000004 14 H -0.000102 0.000134 -0.000004 15 Br -0.000144 -0.000048 0.000008 16 H -0.004387 0.004761 -0.000025 17 H -0.002473 -0.000041 -0.000149 18 H -0.035745 0.005940 -0.004314 19 H 0.590471 -0.004190 -0.002074 20 H -0.004190 0.607263 -0.036403 21 H -0.002074 -0.036403 0.599151 Mulliken charges: 1 1 C -0.260808 2 C -0.269859 3 C -0.259392 4 C -0.118799 5 C -0.075805 6 C -0.266154 7 H 0.139937 8 H 0.130295 9 H 0.138198 10 C -0.453781 11 H 0.138717 12 H 0.171587 13 H 0.142282 14 H 0.167475 15 Br -0.175746 16 H 0.151034 17 H 0.154336 18 H 0.133737 19 H 0.141995 20 H 0.134186 21 H 0.136567 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009945 2 C 0.005872 3 C 0.045978 4 C 0.048676 5 C 0.062393 6 C 0.004077 10 C -0.001196 15 Br -0.175746 Electronic spatial extent (au): = 1677.4386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5044 Y= 0.0919 Z= 0.2742 Tot= 2.5210 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.3489 YY= -62.6442 ZZ= -62.6955 XY= 0.6740 XZ= -0.0682 YZ= -0.3157 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7860 YY= 0.9187 ZZ= 0.8674 XY= 0.6740 XZ= -0.0682 YZ= -0.3157 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.1443 YYY= -9.8330 ZZZ= -0.8207 XYY= 17.8224 XXY= -2.2759 XXZ= -2.5014 XZZ= 18.6497 YZZ= -2.7018 YYZ= -1.8710 XYZ= 0.1536 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1241.1637 YYYY= -655.1061 ZZZZ= -135.3284 XXXY= -14.8787 XXXZ= -11.3765 YYYX= -14.9399 YYYZ= -4.2409 ZZZX= -3.9669 ZZZY= 1.6338 XXYY= -320.0658 XXZZ= -236.6541 YYZZ= -132.5653 XXYZ= -0.4629 YYXZ= 1.8976 ZZXY= -5.6662 N-N= 6.197797230999D+02 E-N=-8.007983534950D+03 KE= 2.827797126416D+03 B after Tr= -0.069206 -0.022400 -0.058243 Rot= 0.999988 0.002451 0.003438 -0.002612 Ang= 0.57 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 H,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 Br,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=1.53380479 B2=1.53871167 B3=1.52800565 B4=1.53426937 B5=1.53411744 B6=1.09750607 B7=1.10067432 B8=1.09992188 B9=1.53262309 B10=1.09780408 B11=1.09315234 B12=1.0959477 B13=1.09412382 B14=2.00924888 B15=1.09769803 B16=1.09504098 B17=1.09975389 B18=1.09695592 B19=1.09962057 B20=1.09717128 A1=110.94572841 A2=110.81864525 A3=113.41910234 A4=110.91811517 A5=110.46945023 A6=109.35579798 A7=107.94518705 A8=110.74325833 A9=110.86546017 A10=111.33760647 A11=110.47140483 A12=110.87571615 A13=107.97603662 A14=109.63259597 A15=110.88099207 A16=109.46203946 A17=110.82123532 A18=109.30399531 A19=110.43532098 D1=55.20643084 D2=-56.37351938 D3=-55.08112403 D4=177.76437265 D5=-65.62456714 D6=61.68878978 D7=-179.42290833 D8=61.51293375 D9=-178.25810936 D10=-57.76608399 D11=68.3969379 D12=-179.46050673 D13=-64.90349482 D14=177.34194431 D15=65.91884006 D16=-176.86762319 D17=65.64429443 D18=-177.40219728 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C7H13Br1\BESSELMAN\26-Jul-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H13Br R,R-1-brom o-2-methylcyclohexane\\0,1\C,-0.0051824261,-0.0024139309,-0.0043470027 \C,-0.0089473458,0.0002961771,1.5294507734\C,1.4267295865,0.0032105834 ,2.0830362164\C,2.2250656314,1.1761767368,1.515928441\C,2.2675559682,1 .200220688,-0.0175639614\C,0.8148513991,1.1727367656,-0.5521441103\H,0 .8457123773,1.1410599098,-1.6487587831\H,0.3199620471,2.1188697642,-0. 2849347626\H,2.7667557393,0.2764768037,-0.3451688606\C,3.0325438503,2. 4004578025,-0.5860337819\H,2.5622328897,3.3442027466,-0.2805392887\H,4 .0690292951,2.4121900382,-0.2388417397\H,3.03514631,2.3693785225,-1.68 15376198\H,1.8462740391,2.1278471485,1.9005675983\Br,4.0823817351,1.08 79543891,2.2772921864\H,1.9298745545,-0.9328809738,1.8082295662\H,1.42 31365337,0.0525898147,3.1769573906\H,-0.5450932493,0.8890308891,1.8929 845547\H,-0.5488199961,-0.8712804388,1.9195840966\H,0.4249700722,-0.94 79118277,-0.3651349637\H,-1.0313672043,0.0421201061,-0.3900234726\\Ver sion=ES64L-G16RevC.01\State=1-A\HF=-2846.3053313\RMSD=4.251e-09\RMSF=1 .539e-05\Dipole=-0.8910796,-0.0580746,-0.4316848\Quadrupole=-0.5056489 ,0.4681106,0.0375383,-0.0589928,-1.1783956,-0.0369128\PG=C01 [X(C7H13B r1)]\\@ The archive entry for this job was punched. Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 21 minutes 29.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 49.2 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 10:55:27 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-13362/510024/Gau-3621.chk" --------------------------------------- C7H13Br R,R-1-bromo-2-methylcyclohexane --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0051824261,-0.0024139309,-0.0043470027 C,0,-0.0089473458,0.0002961771,1.5294507734 C,0,1.4267295865,0.0032105834,2.0830362164 C,0,2.2250656314,1.1761767368,1.515928441 C,0,2.2675559682,1.200220688,-0.0175639614 C,0,0.8148513991,1.1727367656,-0.5521441103 H,0,0.8457123773,1.1410599098,-1.6487587831 H,0,0.3199620471,2.1188697642,-0.2849347626 H,0,2.7667557393,0.2764768037,-0.3451688606 C,0,3.0325438503,2.4004578025,-0.5860337819 H,0,2.5622328897,3.3442027466,-0.2805392887 H,0,4.0690292951,2.4121900382,-0.2388417397 H,0,3.03514631,2.3693785225,-1.6815376198 H,0,1.8462740391,2.1278471485,1.9005675983 Br,0,4.0823817351,1.0879543891,2.2772921864 H,0,1.9298745545,-0.9328809738,1.8082295662 H,0,1.4231365337,0.0525898147,3.1769573906 H,0,-0.5450932493,0.8890308891,1.8929845547 H,0,-0.5488199961,-0.8712804388,1.9195840966 H,0,0.4249700722,-0.9479118277,-0.3651349637 H,0,-1.0313672043,0.0421201061,-0.3900234726 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5341 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0972 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5387 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.0998 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.097 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.528 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0977 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.095 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5343 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.0941 calculate D2E/DX2 analytically ! ! R13 R(4,15) 2.0092 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5482 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0999 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.5326 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0975 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.1007 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0978 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.0932 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.0959 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.9181 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.304 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 110.4353 calculate D2E/DX2 analytically ! ! A4 A(6,1,20) 109.4139 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 110.0803 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.5851 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.9457 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 109.462 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 110.8212 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 109.5369 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 109.4359 calculate D2E/DX2 analytically ! ! A12 A(18,2,19) 106.5343 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.8186 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 109.6326 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 110.881 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 108.7981 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 109.7466 calculate D2E/DX2 analytically ! ! A18 A(16,3,17) 106.861 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.4191 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 110.8757 calculate D2E/DX2 analytically ! ! A21 A(3,4,15) 107.976 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 110.324 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 110.7215 calculate D2E/DX2 analytically ! ! A24 A(14,4,15) 103.0032 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 108.5937 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 107.2836 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 113.3796 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 107.9452 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 110.7433 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 108.7042 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 113.0707 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.4695 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.3558 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 108.611 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 108.8328 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.2617 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 110.8655 calculate D2E/DX2 analytically ! ! A38 A(5,10,12) 111.3376 calculate D2E/DX2 analytically ! ! A39 A(5,10,13) 110.4714 calculate D2E/DX2 analytically ! ! A40 A(11,10,12) 107.9745 calculate D2E/DX2 analytically ! ! A41 A(11,10,13) 107.6716 calculate D2E/DX2 analytically ! ! A42 A(12,10,13) 108.3928 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.0811 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,18) 65.9188 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) -176.8676 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 65.6443 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,18) -173.3557 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) -56.1422 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -177.4022 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,18) -56.4022 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,19) 60.8113 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 55.8093 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 177.7644 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -65.6246 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) -64.8511 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) 57.104 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,8) 173.7151 calculate D2E/DX2 analytically ! ! D16 D(21,1,6,5) 178.3367 calculate D2E/DX2 analytically ! ! D17 D(21,1,6,7) -59.7082 calculate D2E/DX2 analytically ! ! D18 D(21,1,6,8) 56.9028 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.2064 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,16) -64.9035 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,17) 177.3419 calculate D2E/DX2 analytically ! ! D22 D(18,2,3,4) -65.7494 calculate D2E/DX2 analytically ! ! D23 D(18,2,3,16) 174.1407 calculate D2E/DX2 analytically ! ! D24 D(18,2,3,17) 56.3861 calculate D2E/DX2 analytically ! ! D25 D(19,2,3,4) 177.7996 calculate D2E/DX2 analytically ! ! D26 D(19,2,3,16) 57.6897 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,17) -60.0649 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -56.3735 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,14) 68.3969 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,15) -179.4605 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 64.233 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,14) -170.9966 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,15) -58.854 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,5) -179.1691 calculate D2E/DX2 analytically ! ! D35 D(17,3,4,14) -54.3986 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,15) 57.7439 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 54.7102 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -61.721 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) 178.2523 calculate D2E/DX2 analytically ! ! D40 D(14,4,5,6) -70.3573 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,9) 173.2115 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,10) 53.1848 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,6) 176.2735 calculate D2E/DX2 analytically ! ! D44 D(15,4,5,9) 59.8423 calculate D2E/DX2 analytically ! ! D45 D(15,4,5,10) -60.1845 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -54.3158 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -177.3074 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 67.4125 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 61.6888 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -61.3027 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -176.5828 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) -179.4229 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) 57.5856 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) -57.6945 calculate D2E/DX2 analytically ! ! D55 D(4,5,10,11) -60.8436 calculate D2E/DX2 analytically ! ! D56 D(4,5,10,12) 59.3853 calculate D2E/DX2 analytically ! ! D57 D(4,5,10,13) 179.8774 calculate D2E/DX2 analytically ! ! D58 D(6,5,10,11) 61.5129 calculate D2E/DX2 analytically ! ! D59 D(6,5,10,12) -178.2581 calculate D2E/DX2 analytically ! ! D60 D(6,5,10,13) -57.7661 calculate D2E/DX2 analytically ! ! D61 D(9,5,10,11) 179.9413 calculate D2E/DX2 analytically ! ! D62 D(9,5,10,12) -59.8298 calculate D2E/DX2 analytically ! ! D63 D(9,5,10,13) 60.6622 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 -0.005182 -0.002414 -0.004347 2 6 0 -0.008947 0.000296 1.529451 3 6 0 1.426730 0.003211 2.083036 4 6 0 2.225066 1.176177 1.515928 5 6 0 2.267556 1.200221 -0.017564 6 6 0 0.814851 1.172737 -0.552144 7 1 0 0.845712 1.141060 -1.648759 8 1 0 0.319962 2.118870 -0.284935 9 1 0 2.766756 0.276477 -0.345169 10 6 0 3.032544 2.400458 -0.586034 11 1 0 2.562233 3.344203 -0.280539 12 1 0 4.069029 2.412190 -0.238842 13 1 0 3.035146 2.369379 -1.681538 14 1 0 1.846274 2.127847 1.900568 15 35 0 4.082382 1.087954 2.277292 16 1 0 1.929875 -0.932881 1.808230 17 1 0 1.423137 0.052590 3.176957 18 1 0 -0.545093 0.889031 1.892985 19 1 0 -0.548820 -0.871280 1.919584 20 1 0 0.424970 -0.947912 -0.365135 21 1 0 -1.031367 0.042120 -0.390023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533805 0.000000 3 C 2.531318 1.538712 0.000000 4 C 2.945220 2.524617 1.528006 0.000000 5 C 2.571351 3.002589 2.559755 1.534269 0.000000 6 C 1.534117 2.527113 2.947263 2.503126 1.548187 7 H 2.176154 3.483217 3.944436 3.452404 2.164702 8 H 2.164323 2.808653 3.362772 2.785893 2.169914 9 H 2.806703 3.360804 2.786848 2.136954 1.099922 10 C 3.916623 4.414376 3.930568 2.563031 1.532623 11 H 4.227026 4.590070 4.247127 2.835721 2.180057 12 H 4.741782 5.057073 4.263338 2.829691 2.182462 13 H 4.204993 5.018915 4.728400 3.507670 2.173691 14 H 3.405085 2.847112 2.173337 1.094124 2.171911 15 Br 4.806554 4.298981 2.875220 2.009249 2.927894 16 H 2.809920 2.169693 1.097698 2.149582 2.828016 17 H 3.487667 2.183547 1.095041 2.159758 3.497866 18 H 2.164727 1.099754 2.169996 2.810410 3.414386 19 H 2.179904 1.096956 2.166621 3.471233 3.996953 20 H 1.099621 2.162600 2.810996 3.360133 2.851386 21 H 1.097171 2.175195 3.487087 3.939936 3.516080 6 7 8 9 10 6 C 0.000000 7 H 1.097506 0.000000 8 H 1.100674 1.758562 0.000000 9 H 2.157789 2.477349 3.063469 0.000000 10 C 2.535075 2.738193 2.743730 2.154055 0.000000 11 H 2.800424 3.110033 2.555238 3.075215 1.097804 12 H 3.496295 3.740777 3.760807 2.503696 1.093152 13 H 2.763547 2.510670 3.063573 2.497629 1.095948 14 H 2.826988 3.817406 2.665732 3.052571 2.768527 15 Br 4.323153 5.088489 4.667290 3.044120 3.320160 16 H 3.353844 4.174615 4.035634 2.607689 4.249650 17 H 3.940931 4.980534 4.179857 3.776349 4.718345 18 H 2.812222 3.813372 2.646537 4.043872 4.607541 19 H 3.485261 4.327506 3.815191 4.176062 5.459722 20 H 2.164285 2.487673 3.069627 2.642629 4.249684 21 H 2.170968 2.513068 2.479924 3.805611 4.702717 11 12 13 14 15 11 H 0.000000 12 H 1.772236 0.000000 13 H 1.771080 1.775421 0.000000 14 H 2.597950 3.098155 3.781961 0.000000 15 Br 3.734168 2.843362 4.290814 2.494690 0.000000 16 H 4.801695 4.467212 4.930012 3.063262 2.989495 17 H 4.907804 4.923022 5.618813 2.472834 2.992150 18 H 4.517472 5.306112 5.271314 2.693206 4.647665 19 H 5.682384 6.063375 6.026173 3.838177 5.041288 20 H 4.795550 4.958367 4.421578 4.076004 4.950135 21 H 4.881567 5.626200 4.860110 4.228225 5.861635 16 17 18 19 20 16 H 0.000000 17 H 1.761066 0.000000 18 H 3.074412 2.494423 0.000000 19 H 2.481959 2.514585 1.760516 0.000000 20 H 2.643573 3.813628 3.068303 2.484770 0.000000 21 H 3.814695 4.329902 2.483112 2.530107 1.761165 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] 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 -2.841319 -0.311850 -0.372943 2 6 0 -2.143701 -1.505774 0.290707 3 6 0 -0.636334 -1.503417 -0.018281 4 6 0 -0.000153 -0.175797 0.390987 5 6 0 -0.659293 1.044269 -0.265485 6 6 0 -2.176997 1.008463 0.038115 7 1 0 -2.656180 1.854174 -0.471468 8 1 0 -2.327692 1.172577 1.116002 9 1 0 -0.528638 0.940807 -1.352707 10 6 0 -0.048264 2.377938 0.178257 11 1 0 -0.160408 2.518319 1.261258 12 1 0 1.017641 2.425796 -0.059523 13 1 0 -0.551523 3.214614 -0.319542 14 1 0 0.005125 -0.065152 1.479489 15 35 0 1.955033 -0.258600 -0.064503 16 1 0 -0.480204 -1.653603 -1.094389 17 1 0 -0.131577 -2.329082 0.494176 18 1 0 -2.296124 -1.460679 1.378913 19 1 0 -2.584105 -2.451887 -0.047267 20 1 0 -2.789799 -0.422221 -1.465797 21 1 0 -3.906311 -0.295659 -0.109668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3187845 0.8674283 0.6624957 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 619.7797230999 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= 161 RedAO= T EigKep= 7.43D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510024/Gau-3621.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) = -2846.30533132 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 161 NBasis= 161 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 161 NOA= 45 NOB= 45 NVA= 116 NVB= 116 **** Warning!!: The largest alpha MO coefficient is 0.19732165D+02 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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=96892841. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.91D-15 1.52D-09 XBig12= 8.05D+01 4.75D+00. AX will form 63 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 63 vectors produced by pass 1 Test12= 7.91D-15 1.52D-09 XBig12= 6.49D+00 4.74D-01. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 63 vectors produced by pass 2 Test12= 7.91D-15 1.52D-09 XBig12= 1.39D-01 4.41D-02. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 63 vectors produced by pass 3 Test12= 7.91D-15 1.52D-09 XBig12= 3.57D-04 2.33D-03. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 63 vectors produced by pass 4 Test12= 7.91D-15 1.52D-09 XBig12= 4.35D-07 7.59D-05. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 24 vectors produced by pass 5 Test12= 7.91D-15 1.52D-09 XBig12= 2.54D-10 1.43D-06. 3 vectors produced by pass 6 Test12= 7.91D-15 1.52D-09 XBig12= 1.66D-13 4.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 342 with 66 vectors. Isotropic polarizability for W= 0.000000 88.82 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88483 -61.84689 -56.36724 -56.36366 -56.36356 Alpha occ. eigenvalues -- -10.24127 -10.19916 -10.19154 -10.18969 -10.18882 Alpha occ. eigenvalues -- -10.18696 -10.17426 -8.55766 -6.51076 -6.49898 Alpha occ. eigenvalues -- -6.49888 -2.62649 -2.62322 -2.62314 -2.61374 Alpha occ. eigenvalues -- -2.61374 -0.85207 -0.77944 -0.76851 -0.71396 Alpha occ. eigenvalues -- -0.67497 -0.61049 -0.59090 -0.56336 -0.47444 Alpha occ. eigenvalues -- -0.45703 -0.45154 -0.43511 -0.42198 -0.39470 Alpha occ. eigenvalues -- -0.37996 -0.37054 -0.36213 -0.35233 -0.34193 Alpha occ. eigenvalues -- -0.32773 -0.31457 -0.30387 -0.26326 -0.26084 Alpha virt. eigenvalues -- 0.00321 0.08941 0.09925 0.10787 0.12669 Alpha virt. eigenvalues -- 0.14694 0.15648 0.16131 0.16572 0.16687 Alpha virt. eigenvalues -- 0.17523 0.18273 0.18593 0.18848 0.20276 Alpha virt. eigenvalues -- 0.23570 0.24952 0.25155 0.25378 0.26470 Alpha virt. eigenvalues -- 0.27560 0.32792 0.43728 0.44601 0.46594 Alpha virt. eigenvalues -- 0.47330 0.47938 0.49749 0.51316 0.52120 Alpha virt. eigenvalues -- 0.53585 0.54316 0.56855 0.58491 0.60987 Alpha virt. eigenvalues -- 0.62901 0.63947 0.66166 0.67352 0.68272 Alpha virt. eigenvalues -- 0.72391 0.73842 0.76220 0.78767 0.80932 Alpha virt. eigenvalues -- 0.81886 0.83573 0.85226 0.87487 0.88651 Alpha virt. eigenvalues -- 0.89233 0.90398 0.90968 0.92155 0.92770 Alpha virt. eigenvalues -- 0.93912 0.94819 0.95122 0.97050 0.98060 Alpha virt. eigenvalues -- 0.99772 1.07667 1.08783 1.18400 1.19793 Alpha virt. eigenvalues -- 1.33935 1.37518 1.40102 1.41101 1.50204 Alpha virt. eigenvalues -- 1.53923 1.59024 1.62243 1.69268 1.70604 Alpha virt. eigenvalues -- 1.72376 1.73800 1.80359 1.87726 1.88211 Alpha virt. eigenvalues -- 1.88706 1.89890 1.95137 1.97521 1.98795 Alpha virt. eigenvalues -- 2.00319 2.01780 2.07123 2.08176 2.12041 Alpha virt. eigenvalues -- 2.18483 2.21892 2.23324 2.29274 2.32302 Alpha virt. eigenvalues -- 2.37095 2.37669 2.39660 2.42277 2.44843 Alpha virt. eigenvalues -- 2.51117 2.61778 2.64637 2.70924 2.72642 Alpha virt. eigenvalues -- 2.78163 2.79375 4.11869 4.22398 4.23988 Alpha virt. eigenvalues -- 4.32969 4.54207 4.54648 4.61527 8.66518 Alpha virt. eigenvalues -- 73.47474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.000474 0.380175 -0.044341 -0.012326 -0.035590 0.374309 2 C 0.380175 5.032895 0.350113 -0.036615 -0.012361 -0.045342 3 C -0.044341 0.350113 5.065583 0.361448 -0.035263 -0.012480 4 C -0.012326 -0.036615 0.361448 5.046665 0.364575 -0.039265 5 C -0.035590 -0.012361 -0.035263 0.364575 4.940988 0.363632 6 C 0.374309 -0.045342 -0.012480 -0.039265 0.363632 5.059969 7 H -0.030589 0.004743 0.000079 0.004922 -0.031816 0.366754 8 H -0.040632 -0.004658 -0.000754 -0.007131 -0.039824 0.365817 9 H -0.003175 -0.000598 -0.005630 -0.049467 0.372315 -0.044642 10 C 0.004213 0.000114 0.004421 -0.044946 0.378033 -0.046834 11 H 0.000061 -0.000027 0.000056 -0.006358 -0.034621 -0.006081 12 H -0.000155 -0.000009 0.000092 -0.005724 -0.027617 0.004569 13 H 0.000053 -0.000004 -0.000130 0.004820 -0.030040 -0.003535 14 H -0.000392 -0.002204 -0.045372 0.360504 -0.045397 -0.004150 15 Br -0.000050 0.004973 -0.051719 0.251953 -0.047201 0.004585 16 H -0.004468 -0.037628 0.371625 -0.039906 -0.007097 -0.000620 17 H 0.004625 -0.030949 0.371152 -0.032986 0.004654 -0.000002 18 H -0.041040 0.371364 -0.039663 -0.004875 -0.000998 -0.004509 19 H -0.031210 0.368940 -0.030104 0.004359 0.000165 0.004736 20 H 0.372771 -0.040723 -0.004391 -0.001069 -0.004993 -0.039830 21 H 0.368095 -0.032341 0.004669 0.000220 0.004262 -0.030927 7 8 9 10 11 12 1 C -0.030589 -0.040632 -0.003175 0.004213 0.000061 -0.000155 2 C 0.004743 -0.004658 -0.000598 0.000114 -0.000027 -0.000009 3 C 0.000079 -0.000754 -0.005630 0.004421 0.000056 0.000092 4 C 0.004922 -0.007131 -0.049467 -0.044946 -0.006358 -0.005724 5 C -0.031816 -0.039824 0.372315 0.378033 -0.034621 -0.027617 6 C 0.366754 0.365817 -0.044642 -0.046834 -0.006081 0.004569 7 H 0.594006 -0.036211 -0.005115 -0.003966 -0.000349 -0.000048 8 H -0.036211 0.614907 0.006305 -0.004780 0.005402 -0.000038 9 H -0.005115 0.006305 0.618174 -0.042794 0.005517 -0.002753 10 C -0.003966 -0.004780 -0.042794 5.120167 0.371596 0.369357 11 H -0.000349 0.005402 0.005517 0.371596 0.581028 -0.028940 12 H -0.000048 -0.000038 -0.002753 0.369357 -0.028940 0.533351 13 H 0.004545 -0.000295 -0.003612 0.368038 -0.031457 -0.027077 14 H -0.000141 0.004885 0.006774 -0.005687 0.005310 0.000034 15 Br -0.000130 -0.000066 0.000229 -0.012834 0.000139 0.013364 16 H -0.000043 0.000164 0.005488 -0.000028 0.000006 0.000002 17 H 0.000013 -0.000030 -0.000090 -0.000130 0.000000 -0.000001 18 H -0.000055 0.005038 0.000154 -0.000032 -0.000005 0.000001 19 H -0.000168 -0.000047 -0.000028 0.000006 -0.000000 -0.000000 20 H -0.004098 0.005934 0.004785 0.000009 0.000005 0.000002 21 H -0.002273 -0.004281 -0.000036 -0.000144 0.000001 0.000002 13 14 15 16 17 18 1 C 0.000053 -0.000392 -0.000050 -0.004468 0.004625 -0.041040 2 C -0.000004 -0.002204 0.004973 -0.037628 -0.030949 0.371364 3 C -0.000130 -0.045372 -0.051719 0.371625 0.371152 -0.039663 4 C 0.004820 0.360504 0.251953 -0.039906 -0.032986 -0.004875 5 C -0.030040 -0.045397 -0.047201 -0.007097 0.004654 -0.000998 6 C -0.003535 -0.004150 0.004585 -0.000620 -0.000002 -0.004509 7 H 0.004545 -0.000141 -0.000130 -0.000043 0.000013 -0.000055 8 H -0.000295 0.004885 -0.000066 0.000164 -0.000030 0.005038 9 H -0.003612 0.006774 0.000229 0.005488 -0.000090 0.000154 10 C 0.368038 -0.005687 -0.012834 -0.000028 -0.000130 -0.000032 11 H -0.031457 0.005310 0.000139 0.000006 0.000000 -0.000005 12 H -0.027077 0.000034 0.013364 0.000002 -0.000001 0.000001 13 H 0.576266 -0.000087 0.000236 0.000001 0.000002 0.000000 14 H -0.000087 0.595212 -0.042185 0.006042 -0.005006 0.004356 15 Br 0.000236 -0.042185 35.054755 -0.000079 0.000018 -0.000058 16 H 0.000001 0.006042 -0.000079 0.583907 -0.034384 0.005634 17 H 0.000002 -0.005006 0.000018 -0.034384 0.575432 -0.003989 18 H 0.000000 0.004356 -0.000058 0.005634 -0.003989 0.609060 19 H -0.000000 -0.000102 -0.000144 -0.004387 -0.002473 -0.035745 20 H -0.000002 0.000134 -0.000048 0.004761 -0.000041 0.005940 21 H -0.000004 -0.000004 0.000008 -0.000025 -0.000149 -0.004314 19 20 21 1 C -0.031210 0.372771 0.368095 2 C 0.368940 -0.040723 -0.032341 3 C -0.030104 -0.004391 0.004669 4 C 0.004359 -0.001069 0.000220 5 C 0.000165 -0.004993 0.004262 6 C 0.004736 -0.039830 -0.030927 7 H -0.000168 -0.004098 -0.002273 8 H -0.000047 0.005934 -0.004281 9 H -0.000028 0.004785 -0.000036 10 C 0.000006 0.000009 -0.000144 11 H -0.000000 0.000005 0.000001 12 H -0.000000 0.000002 0.000002 13 H -0.000000 -0.000002 -0.000004 14 H -0.000102 0.000134 -0.000004 15 Br -0.000144 -0.000048 0.000008 16 H -0.004387 0.004761 -0.000025 17 H -0.002473 -0.000041 -0.000149 18 H -0.035745 0.005940 -0.004314 19 H 0.590471 -0.004190 -0.002074 20 H -0.004190 0.607263 -0.036403 21 H -0.002074 -0.036403 0.599150 Mulliken charges: 1 1 C -0.260808 2 C -0.269859 3 C -0.259391 4 C -0.118799 5 C -0.075805 6 C -0.266154 7 H 0.139937 8 H 0.130295 9 H 0.138198 10 C -0.453781 11 H 0.138717 12 H 0.171587 13 H 0.142282 14 H 0.167475 15 Br -0.175746 16 H 0.151034 17 H 0.154336 18 H 0.133737 19 H 0.141995 20 H 0.134187 21 H 0.136567 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009945 2 C 0.005873 3 C 0.045978 4 C 0.048676 5 C 0.062393 6 C 0.004077 10 C -0.001196 15 Br -0.175746 APT charges: 1 1 C 0.110942 2 C 0.130282 3 C 0.021306 4 C 0.430112 5 C 0.021501 6 C 0.115746 7 H -0.061412 8 H -0.042800 9 H -0.044567 10 C 0.054940 11 H -0.022976 12 H 0.007863 13 H -0.026492 14 H -0.063011 15 Br -0.368980 16 H -0.020207 17 H -0.029932 18 H -0.045450 19 H -0.062206 20 H -0.046458 21 H -0.058201 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006283 2 C 0.022626 3 C -0.028834 4 C 0.367101 5 C -0.023066 6 C 0.011534 10 C 0.013335 15 Br -0.368980 Electronic spatial extent (au): = 1677.4386 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5044 Y= 0.0919 Z= 0.2742 Tot= 2.5210 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.3489 YY= -62.6442 ZZ= -62.6955 XY= 0.6740 XZ= -0.0682 YZ= -0.3157 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7860 YY= 0.9187 ZZ= 0.8674 XY= 0.6740 XZ= -0.0682 YZ= -0.3157 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.1442 YYY= -9.8330 ZZZ= -0.8207 XYY= 17.8224 XXY= -2.2759 XXZ= -2.5014 XZZ= 18.6497 YZZ= -2.7018 YYZ= -1.8710 XYZ= 0.1536 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1241.1636 YYYY= -655.1061 ZZZZ= -135.3284 XXXY= -14.8787 XXXZ= -11.3765 YYYX= -14.9399 YYYZ= -4.2409 ZZZX= -3.9669 ZZZY= 1.6338 XXYY= -320.0658 XXZZ= -236.6541 YYZZ= -132.5653 XXYZ= -0.4629 YYXZ= 1.8976 ZZXY= -5.6662 N-N= 6.197797230999D+02 E-N=-8.007983537846D+03 KE= 2.827797127187D+03 Exact polarizability: 107.276 0.406 87.230 -1.199 -0.152 71.954 Approx polarizability: 148.120 -2.021 116.544 -5.222 0.117 116.708 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 --- -4.0537 0.0071 0.0087 0.0111 2.1487 6.3672 Low frequencies --- 97.0852 175.3382 193.8657 Diagonal vibrational polarizability: 6.9937918 1.2748553 1.4277068 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 -- 97.0838 175.3382 193.8656 Red. masses -- 2.8502 2.3126 3.1811 Frc consts -- 0.0158 0.0419 0.0704 IR Inten -- 0.2203 0.2595 0.5436 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.15 0.06 0.03 -0.09 0.01 0.02 -0.01 2 6 -0.01 0.04 0.07 -0.03 -0.04 -0.13 -0.06 0.01 0.04 3 6 0.01 -0.01 0.19 0.03 -0.02 0.14 -0.05 -0.12 0.02 4 6 0.02 0.02 0.09 0.01 0.01 0.11 -0.02 -0.13 -0.01 5 6 0.03 0.02 0.06 -0.00 -0.02 0.07 0.06 -0.10 -0.02 6 6 -0.01 0.00 -0.14 0.02 -0.03 0.15 0.06 0.01 -0.05 7 1 0.05 -0.04 -0.26 -0.00 0.06 0.32 0.12 0.01 -0.12 8 1 -0.16 0.06 -0.17 0.06 -0.23 0.19 0.03 0.08 -0.07 9 1 0.17 0.06 0.07 -0.08 -0.11 0.07 0.07 -0.10 -0.01 10 6 -0.04 0.01 0.19 0.05 0.02 -0.11 0.21 -0.19 0.02 11 1 -0.21 -0.04 0.18 0.13 0.16 -0.12 0.54 -0.38 0.08 12 1 -0.00 0.02 0.36 0.04 -0.03 -0.20 0.13 -0.16 -0.28 13 1 0.03 0.03 0.15 0.03 -0.03 -0.19 0.07 -0.09 0.32 14 1 0.08 0.08 0.08 0.05 0.05 0.10 -0.04 -0.12 -0.01 15 35 -0.01 -0.01 -0.06 -0.03 0.01 -0.02 -0.04 0.09 0.00 16 1 0.07 -0.12 0.21 0.21 -0.10 0.17 -0.07 -0.16 0.02 17 1 -0.03 0.04 0.31 -0.04 0.02 0.27 -0.10 -0.13 0.05 18 1 -0.11 0.19 0.05 -0.23 -0.17 -0.15 -0.04 0.07 0.04 19 1 0.01 0.00 0.16 0.05 -0.00 -0.33 -0.13 0.02 0.09 20 1 0.25 -0.13 -0.13 0.22 0.18 -0.10 0.01 -0.02 -0.00 21 1 0.03 -0.02 -0.32 0.03 -0.01 -0.24 0.00 0.08 -0.02 4 5 6 A A A Frequencies -- 229.2671 246.0465 323.5936 Red. masses -- 1.1667 5.7787 1.7178 Frc consts -- 0.0361 0.2061 0.1060 IR Inten -- 0.3198 4.2129 0.0163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 -0.19 0.08 -0.07 0.08 -0.01 -0.10 2 6 -0.02 -0.00 -0.00 -0.24 0.08 -0.02 0.01 0.07 0.11 3 6 -0.02 -0.03 -0.02 -0.17 -0.05 0.10 -0.03 -0.02 -0.07 4 6 0.00 -0.05 0.02 -0.03 -0.07 -0.01 -0.01 -0.02 -0.09 5 6 0.02 -0.04 0.02 -0.10 -0.08 0.01 -0.04 0.02 -0.01 6 6 0.02 0.00 -0.00 -0.11 -0.01 0.05 -0.01 -0.04 0.10 7 1 0.04 0.01 -0.01 -0.03 0.09 0.14 -0.07 0.04 0.30 8 1 0.02 0.02 -0.00 -0.08 -0.11 0.07 0.05 -0.28 0.15 9 1 0.04 -0.07 0.02 -0.15 -0.08 0.00 -0.13 0.06 -0.02 10 6 0.03 -0.04 -0.01 -0.14 -0.07 -0.00 0.00 -0.00 -0.02 11 1 -0.47 0.24 -0.10 -0.04 -0.13 0.01 -0.05 0.04 -0.03 12 1 0.14 -0.26 0.47 -0.17 0.03 -0.12 0.02 -0.07 0.04 13 1 0.39 -0.08 -0.45 -0.27 -0.08 0.10 0.07 0.00 -0.08 14 1 0.00 -0.07 0.03 0.08 -0.02 -0.01 -0.03 -0.06 -0.09 15 35 0.00 0.02 -0.00 0.17 0.02 -0.01 -0.00 0.00 0.01 16 1 -0.03 0.01 -0.02 -0.12 -0.20 0.13 -0.17 -0.02 -0.09 17 1 -0.04 -0.06 -0.05 -0.32 -0.06 0.23 0.01 -0.02 -0.12 18 1 -0.01 -0.02 -0.00 -0.33 0.11 -0.04 0.12 0.36 0.11 19 1 -0.04 0.01 -0.01 -0.23 0.08 -0.03 -0.08 0.01 0.39 20 1 -0.07 0.02 0.02 -0.14 0.12 -0.07 0.40 -0.02 -0.09 21 1 -0.01 0.04 0.06 -0.20 0.12 -0.11 0.01 -0.05 -0.39 7 8 9 A A A Frequencies -- 335.8472 366.4531 426.1531 Red. masses -- 2.0572 2.5874 3.5942 Frc consts -- 0.1367 0.2047 0.3846 IR Inten -- 0.1562 1.3757 0.6951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.04 0.06 0.09 0.03 0.00 0.13 -0.00 2 6 0.01 0.04 0.03 -0.02 0.03 -0.00 0.19 0.18 -0.07 3 6 -0.02 0.03 -0.09 -0.01 -0.09 0.00 0.19 -0.05 0.00 4 6 0.03 -0.07 0.17 0.06 -0.09 -0.03 0.04 -0.04 0.00 5 6 0.03 -0.07 0.18 0.13 -0.07 -0.06 -0.13 -0.11 0.00 6 6 -0.02 0.01 -0.04 0.19 -0.01 0.01 -0.11 0.13 0.03 7 1 0.11 -0.03 -0.22 0.20 0.06 0.11 0.00 0.14 -0.06 8 1 -0.22 0.13 -0.08 0.32 -0.05 0.04 -0.15 0.19 0.01 9 1 0.09 -0.18 0.19 0.17 -0.05 -0.05 -0.20 -0.15 -0.00 10 6 -0.03 0.04 -0.07 -0.19 0.05 -0.00 -0.10 -0.18 -0.01 11 1 0.14 0.20 -0.07 -0.29 -0.02 -0.00 -0.13 -0.21 -0.01 12 1 -0.08 0.12 -0.27 -0.19 0.43 0.04 -0.09 -0.19 0.02 13 1 -0.22 -0.10 -0.12 -0.46 -0.10 0.02 -0.07 -0.15 0.00 14 1 0.06 -0.22 0.19 0.01 -0.08 -0.03 0.01 -0.04 0.00 15 35 0.00 0.00 -0.01 -0.03 0.01 0.00 -0.01 -0.01 0.00 16 1 -0.13 0.34 -0.15 -0.01 -0.16 0.01 0.35 -0.18 0.05 17 1 -0.01 -0.13 -0.37 -0.07 -0.09 0.06 0.04 -0.01 0.20 18 1 0.08 0.13 0.03 -0.01 0.03 -0.00 0.28 0.29 -0.06 19 1 -0.02 0.02 0.13 -0.11 0.07 -0.01 0.09 0.18 0.09 20 1 0.07 -0.04 -0.03 -0.01 0.10 0.03 -0.07 0.22 -0.01 21 1 -0.01 -0.00 -0.10 0.08 0.19 0.09 0.02 -0.09 0.10 10 11 12 A A A Frequencies -- 456.2783 536.4228 683.8135 Red. masses -- 2.6659 1.8924 2.9369 Frc consts -- 0.3270 0.3208 0.8091 IR Inten -- 1.5158 1.4633 32.4766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 -0.06 0.13 0.04 0.06 -0.05 -0.01 0.02 2 6 0.00 0.09 -0.01 -0.02 -0.06 0.04 -0.06 0.02 0.03 3 6 0.01 0.20 0.01 -0.04 0.08 0.01 -0.01 0.08 0.02 4 6 0.08 0.09 0.08 -0.06 0.05 0.04 0.32 -0.00 -0.19 5 6 0.05 -0.08 -0.07 -0.04 -0.04 -0.07 0.02 -0.04 0.07 6 6 0.07 -0.15 -0.00 0.02 0.07 0.02 -0.05 -0.02 0.04 7 1 0.05 0.02 0.30 0.02 -0.00 -0.10 0.13 -0.11 -0.28 8 1 0.24 -0.41 0.06 0.05 0.22 -0.00 -0.26 0.24 -0.04 9 1 0.11 -0.14 -0.06 -0.07 -0.12 -0.07 -0.14 0.09 0.03 10 6 -0.00 -0.12 0.01 -0.07 -0.13 -0.01 -0.00 -0.03 0.00 11 1 -0.04 -0.27 0.02 -0.14 -0.27 -0.00 0.02 0.07 -0.01 12 1 0.01 -0.10 0.06 -0.05 -0.09 0.07 -0.01 -0.03 -0.03 13 1 0.01 -0.06 0.10 -0.05 -0.07 0.07 -0.01 -0.07 -0.07 14 1 0.06 0.19 0.07 -0.05 0.13 0.04 0.42 -0.02 -0.19 15 35 -0.02 0.00 -0.00 0.01 -0.00 -0.00 -0.03 0.00 0.02 16 1 -0.01 0.38 -0.01 -0.18 0.32 -0.05 -0.16 -0.07 0.02 17 1 -0.01 0.10 -0.14 0.09 0.01 -0.25 -0.06 0.05 0.02 18 1 -0.01 0.20 -0.02 -0.14 -0.33 0.04 -0.22 -0.24 0.01 19 1 0.14 -0.01 0.10 0.03 0.03 -0.27 0.13 0.03 -0.26 20 1 -0.28 -0.05 -0.07 0.45 0.04 0.07 0.21 -0.01 0.03 21 1 -0.07 0.04 0.13 0.05 0.03 -0.27 -0.11 -0.03 -0.23 13 14 15 A A A Frequencies -- 787.4153 837.5709 870.1261 Red. masses -- 2.2137 1.6209 2.0389 Frc consts -- 0.8087 0.6700 0.9095 IR Inten -- 5.2905 0.7170 4.5404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.03 0.12 0.03 -0.02 0.01 -0.05 0.08 2 6 0.01 -0.03 0.05 0.04 0.06 0.03 0.09 0.18 -0.01 3 6 0.07 -0.11 0.05 -0.03 -0.02 0.06 -0.07 0.07 -0.01 4 6 0.13 -0.08 0.09 0.01 -0.03 -0.04 -0.07 -0.09 -0.00 5 6 -0.00 0.02 -0.13 -0.10 0.04 0.06 0.06 -0.04 -0.04 6 6 -0.12 0.10 -0.03 0.03 -0.03 -0.09 -0.08 -0.05 -0.02 7 1 -0.24 0.24 0.31 -0.07 0.05 0.15 -0.18 -0.04 0.09 8 1 0.13 -0.18 0.05 0.02 -0.33 -0.04 0.04 -0.12 0.01 9 1 0.07 -0.07 -0.11 -0.03 0.16 0.05 0.16 -0.07 -0.02 10 6 0.04 0.08 -0.01 -0.04 -0.03 0.01 0.05 0.05 0.01 11 1 -0.07 -0.15 0.01 0.14 0.15 0.01 -0.03 0.04 0.00 12 1 0.06 0.16 0.13 -0.07 -0.27 -0.16 0.05 0.21 0.06 13 1 0.06 0.19 0.15 0.07 -0.01 -0.08 -0.06 -0.03 -0.00 14 1 0.14 0.03 0.08 0.10 -0.03 -0.04 -0.16 -0.18 0.01 15 35 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 -0.16 0.26 -0.04 -0.28 0.10 -0.00 -0.05 -0.14 0.03 17 1 0.11 -0.34 -0.36 0.05 -0.11 -0.16 -0.31 0.05 0.18 18 1 -0.12 -0.16 0.04 -0.23 -0.13 -0.00 -0.01 -0.27 -0.01 19 1 0.01 0.03 -0.11 0.04 0.16 -0.27 0.24 0.25 -0.41 20 1 0.00 -0.04 -0.02 -0.29 -0.13 -0.02 0.23 -0.18 0.10 21 1 -0.10 -0.11 -0.11 0.22 0.11 0.38 -0.03 -0.28 -0.10 16 17 18 A A A Frequencies -- 875.8171 922.0483 961.5498 Red. masses -- 1.9285 1.7023 2.1622 Frc consts -- 0.8715 0.8527 1.1779 IR Inten -- 2.4114 5.3330 14.3995 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 0.06 0.05 -0.06 -0.08 0.06 -0.07 0.02 2 6 -0.03 0.06 -0.11 0.06 -0.03 -0.03 0.00 -0.08 -0.04 3 6 -0.08 -0.04 0.00 -0.08 0.03 0.09 -0.14 0.04 -0.06 4 6 0.09 0.00 0.08 -0.04 -0.02 -0.06 0.11 0.03 0.05 5 6 -0.06 0.03 -0.07 0.07 -0.03 0.00 0.03 0.08 0.03 6 6 -0.01 -0.10 0.04 -0.04 0.08 0.08 -0.04 0.16 -0.05 7 1 -0.13 -0.34 -0.25 0.03 0.04 -0.06 -0.25 0.25 0.30 8 1 -0.11 0.18 -0.02 -0.19 0.14 0.05 0.19 -0.16 0.03 9 1 -0.16 -0.11 -0.07 -0.13 -0.03 -0.02 0.23 0.03 0.06 10 6 -0.00 0.06 -0.03 0.06 -0.02 -0.01 -0.04 -0.09 -0.03 11 1 -0.04 -0.24 0.01 -0.17 -0.05 -0.03 -0.02 -0.06 -0.03 12 1 0.04 -0.07 0.12 0.06 0.36 0.12 -0.05 -0.10 -0.06 13 1 0.18 0.30 0.20 -0.20 -0.19 -0.03 -0.05 -0.11 -0.05 14 1 0.12 0.09 0.07 0.03 0.08 -0.08 0.22 -0.11 0.06 15 35 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 16 1 0.02 0.07 -0.00 -0.31 0.16 0.03 0.14 -0.22 0.02 17 1 -0.27 -0.19 -0.05 0.05 -0.02 -0.13 -0.34 0.11 0.25 18 1 0.04 0.29 -0.10 -0.16 0.21 -0.07 0.27 0.03 -0.01 19 1 -0.21 0.07 0.11 0.18 -0.13 0.10 -0.09 -0.11 0.16 20 1 -0.01 0.15 0.04 -0.32 0.13 -0.11 -0.01 -0.20 0.03 21 1 0.15 -0.07 0.18 0.14 -0.25 0.31 0.07 -0.15 0.08 19 20 21 A A A Frequencies -- 993.8966 1003.8021 1066.5218 Red. masses -- 1.5815 1.3927 1.6310 Frc consts -- 0.9205 0.8268 1.0931 IR Inten -- 3.0850 2.0902 0.6243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.06 -0.07 -0.04 0.02 -0.05 -0.08 -0.03 2 6 0.07 -0.03 0.03 0.07 0.01 -0.06 0.03 0.07 0.01 3 6 -0.05 0.06 -0.00 -0.05 -0.02 0.07 -0.03 -0.12 -0.03 4 6 -0.00 -0.07 0.00 -0.01 -0.04 0.00 0.00 0.12 0.02 5 6 -0.07 -0.01 0.02 -0.02 0.02 -0.04 0.01 0.02 0.04 6 6 0.10 0.04 0.01 0.06 0.02 0.02 0.07 0.03 0.03 7 1 0.28 0.13 -0.02 0.08 -0.01 -0.05 0.44 0.21 -0.01 8 1 0.03 0.07 -0.00 0.30 0.25 0.01 -0.15 -0.01 0.01 9 1 -0.22 -0.23 0.02 0.17 0.29 -0.05 -0.24 0.05 0.01 10 6 -0.04 0.08 -0.05 -0.06 -0.01 0.06 -0.00 -0.02 -0.02 11 1 -0.01 -0.28 0.01 0.22 0.30 0.04 -0.06 -0.10 -0.02 12 1 0.01 -0.17 0.11 -0.10 -0.29 -0.22 0.01 0.01 0.04 13 1 0.23 0.40 0.23 0.09 -0.04 -0.14 -0.02 -0.01 0.02 14 1 0.01 -0.30 0.03 -0.01 0.15 -0.02 -0.07 0.35 0.00 15 35 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.10 -0.15 0.02 -0.11 0.17 0.03 -0.01 -0.03 -0.04 17 1 -0.11 0.10 0.13 -0.14 -0.20 -0.12 -0.15 -0.21 -0.07 18 1 0.03 -0.11 0.03 0.06 0.12 -0.06 0.08 -0.19 0.02 19 1 0.38 -0.17 -0.00 0.21 -0.11 0.09 -0.15 0.22 -0.20 20 1 -0.07 -0.05 -0.06 0.14 0.19 0.00 -0.01 -0.42 0.01 21 1 -0.03 0.07 -0.01 -0.11 -0.24 -0.16 -0.05 -0.25 -0.02 22 23 24 A A A Frequencies -- 1080.3325 1097.4479 1118.0036 Red. masses -- 1.5777 2.1125 1.8383 Frc consts -- 1.0849 1.4990 1.3538 IR Inten -- 0.5018 0.7724 0.2344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.10 0.01 -0.05 0.08 -0.04 0.01 0.08 0.01 2 6 0.08 -0.07 -0.01 0.09 -0.01 0.05 0.08 -0.04 0.00 3 6 -0.09 -0.00 0.02 -0.04 -0.07 -0.02 -0.08 -0.06 -0.01 4 6 0.01 0.01 -0.01 0.02 0.04 0.06 -0.01 0.14 -0.03 5 6 -0.06 -0.07 -0.01 0.11 0.17 0.01 0.07 -0.11 0.03 6 6 -0.02 -0.04 -0.05 -0.04 -0.08 0.04 -0.08 -0.04 -0.03 7 1 0.03 0.03 0.02 -0.17 -0.25 -0.12 0.12 0.11 0.04 8 1 -0.13 -0.19 -0.04 -0.26 0.02 -0.01 0.06 -0.06 -0.00 9 1 -0.23 -0.02 -0.04 0.18 0.24 0.01 0.36 -0.36 0.09 10 6 0.06 0.03 0.04 -0.03 -0.09 -0.07 -0.04 0.06 0.00 11 1 -0.02 0.17 0.02 -0.11 -0.24 -0.06 0.15 -0.03 0.03 12 1 0.05 0.23 0.02 -0.02 -0.08 0.01 -0.03 -0.22 -0.01 13 1 -0.09 -0.12 -0.05 -0.05 -0.06 0.00 0.18 0.23 0.07 14 1 0.16 0.34 -0.04 -0.25 -0.07 0.08 0.17 0.08 -0.03 15 35 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.11 0.12 0.03 -0.25 -0.22 -0.03 -0.29 -0.19 -0.02 17 1 -0.29 -0.14 -0.00 -0.12 -0.11 -0.00 0.23 0.14 0.00 18 1 0.48 -0.16 0.05 0.02 -0.16 0.05 0.02 0.00 -0.01 19 1 0.11 -0.11 0.09 0.35 -0.09 -0.06 -0.17 0.08 -0.02 20 1 0.06 -0.01 0.02 -0.05 0.25 -0.06 0.03 0.30 -0.02 21 1 -0.02 0.38 -0.08 -0.05 0.30 -0.05 0.00 -0.31 0.02 25 26 27 A A A Frequencies -- 1150.0772 1177.8983 1222.0988 Red. masses -- 1.6803 1.6681 1.5112 Frc consts -- 1.3095 1.3636 1.3298 IR Inten -- 13.4615 0.3653 29.4565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.06 0.02 0.04 -0.01 0.01 -0.02 -0.09 2 6 0.02 0.03 -0.06 -0.01 -0.02 -0.01 -0.01 0.03 0.08 3 6 0.01 -0.03 0.07 -0.01 0.05 0.06 0.01 -0.02 -0.08 4 6 -0.10 -0.01 -0.06 -0.04 -0.12 -0.04 -0.07 0.01 0.03 5 6 -0.01 0.09 0.10 0.15 0.01 -0.02 0.02 -0.01 -0.08 6 6 0.05 -0.03 -0.05 -0.06 -0.00 0.04 -0.00 0.01 0.09 7 1 -0.09 -0.06 0.03 0.17 0.09 -0.01 -0.10 -0.15 -0.10 8 1 0.15 -0.04 -0.03 -0.43 -0.15 0.01 -0.00 0.21 0.05 9 1 0.08 -0.05 0.12 0.05 0.24 -0.05 0.16 -0.11 -0.05 10 6 0.02 -0.03 -0.08 -0.08 0.01 -0.03 -0.02 0.00 0.04 11 1 -0.20 -0.30 -0.06 0.11 -0.12 0.01 0.09 0.15 0.03 12 1 0.05 0.09 0.13 -0.06 -0.30 -0.04 -0.04 -0.07 -0.09 13 1 -0.09 0.00 0.10 0.19 0.21 0.03 0.03 -0.04 -0.07 14 1 0.71 -0.12 -0.07 0.00 0.11 -0.07 0.75 0.07 0.00 15 35 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 -0.01 0.20 0.03 0.30 0.34 0.06 0.21 -0.06 -0.04 17 1 0.14 -0.05 -0.10 0.07 0.05 -0.02 -0.11 -0.00 0.07 18 1 0.12 0.07 -0.05 0.29 -0.08 0.03 -0.03 -0.18 0.08 19 1 -0.04 0.03 0.02 -0.23 0.07 0.02 0.13 0.03 -0.12 20 1 0.17 -0.01 0.06 -0.03 -0.22 0.02 -0.18 -0.05 -0.09 21 1 -0.11 0.00 -0.16 0.03 -0.02 0.04 0.06 0.12 0.10 28 29 30 A A A Frequencies -- 1245.8455 1289.7685 1303.4989 Red. masses -- 1.4642 1.2974 1.2836 Frc consts -- 1.3390 1.2716 1.2850 IR Inten -- 0.2270 2.8699 5.9798 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.04 0.03 0.01 -0.01 -0.02 -0.02 -0.09 2 6 -0.05 0.04 -0.04 -0.03 -0.02 0.09 0.02 0.01 0.03 3 6 0.06 -0.03 0.00 0.02 0.02 -0.05 -0.03 -0.00 0.04 4 6 -0.03 0.05 -0.07 -0.02 -0.03 -0.02 0.03 -0.00 -0.06 5 6 0.06 -0.07 0.06 -0.02 -0.01 0.07 -0.04 -0.02 0.06 6 6 -0.02 0.07 0.00 -0.03 -0.03 -0.05 0.02 0.01 0.04 7 1 -0.26 -0.04 0.07 0.15 0.11 0.03 -0.34 -0.24 -0.04 8 1 -0.05 -0.06 0.02 0.17 -0.00 -0.02 0.35 0.30 0.04 9 1 0.17 -0.25 0.10 0.10 0.25 0.06 0.24 -0.11 0.10 10 6 -0.04 0.03 -0.01 0.01 0.01 -0.05 0.01 0.01 -0.02 11 1 0.08 -0.07 0.01 -0.08 -0.15 -0.04 -0.02 -0.05 -0.01 12 1 -0.02 -0.14 0.03 0.04 0.04 0.10 0.03 0.02 0.07 13 1 0.09 0.14 0.05 -0.02 0.07 0.09 -0.02 0.04 0.06 14 1 -0.15 0.27 -0.09 -0.01 0.29 -0.05 -0.32 0.05 -0.05 15 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 -0.02 0.04 -0.02 0.38 0.12 -0.01 0.13 0.18 0.04 17 1 -0.25 -0.27 -0.09 -0.35 -0.15 0.04 0.05 0.00 -0.03 18 1 -0.13 0.12 -0.05 -0.20 -0.05 0.06 0.34 -0.24 0.08 19 1 0.41 -0.22 0.08 0.12 -0.05 -0.01 -0.27 0.19 -0.09 20 1 0.04 -0.18 0.05 -0.03 0.45 -0.05 -0.15 -0.04 -0.10 21 1 0.01 0.41 -0.03 0.05 -0.32 0.10 0.01 0.07 0.02 31 32 33 A A A Frequencies -- 1331.8145 1352.7441 1379.7607 Red. masses -- 1.2879 1.2384 1.3600 Frc consts -- 1.3460 1.3352 1.5255 IR Inten -- 1.5868 1.0474 0.5561 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.08 -0.00 2 6 -0.02 -0.02 -0.01 0.01 0.01 -0.03 0.09 -0.03 0.01 3 6 0.05 0.03 0.04 -0.03 -0.01 -0.03 0.02 0.03 0.00 4 6 -0.01 0.05 -0.03 0.01 -0.05 0.05 -0.02 0.01 0.01 5 6 -0.07 0.02 -0.04 -0.07 -0.06 0.01 0.08 -0.02 0.02 6 6 -0.05 -0.04 0.05 -0.03 -0.00 0.03 -0.08 -0.01 -0.02 7 1 0.44 0.20 -0.02 0.14 0.07 0.00 0.11 0.14 0.04 8 1 -0.06 0.06 0.03 0.05 0.10 0.03 0.36 0.17 0.02 9 1 0.54 -0.02 0.03 0.38 0.51 0.01 -0.38 0.15 -0.05 10 6 0.02 -0.01 -0.00 0.02 0.00 -0.05 -0.02 0.00 -0.01 11 1 -0.06 0.00 -0.02 -0.05 -0.04 -0.04 0.08 -0.02 0.01 12 1 0.02 0.09 -0.01 0.05 0.12 0.12 -0.01 -0.02 0.04 13 1 -0.04 -0.03 0.01 0.01 0.10 0.13 0.06 0.04 -0.01 14 1 -0.03 -0.43 0.01 0.07 0.34 0.01 0.07 -0.11 0.02 15 35 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 16 1 -0.08 0.06 0.02 -0.14 -0.16 -0.02 -0.07 -0.00 -0.00 17 1 -0.33 -0.27 -0.05 0.30 0.24 0.05 -0.20 -0.08 0.03 18 1 0.09 -0.01 0.00 -0.06 0.11 -0.05 -0.19 0.12 -0.04 19 1 -0.09 -0.01 0.04 0.07 -0.01 -0.02 -0.36 0.21 -0.09 20 1 -0.01 -0.11 0.01 0.03 -0.21 0.03 -0.04 0.14 -0.03 21 1 0.05 0.11 0.05 0.01 0.28 0.00 -0.01 0.51 -0.08 34 35 36 A A A Frequencies -- 1384.8165 1391.4090 1402.2916 Red. masses -- 1.3283 1.4122 1.4789 Frc consts -- 1.5008 1.6109 1.7134 IR Inten -- 1.4750 4.1430 0.7506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.01 0.05 0.08 -0.02 0.03 -0.14 0.01 2 6 0.05 0.01 0.01 -0.09 0.03 -0.03 -0.08 0.09 -0.01 3 6 -0.12 -0.08 -0.01 0.02 -0.02 0.02 -0.03 -0.05 0.02 4 6 0.03 0.04 -0.02 -0.01 0.04 0.02 0.02 0.02 0.00 5 6 -0.00 0.02 -0.01 0.06 -0.03 0.02 0.00 0.00 -0.02 6 6 -0.04 -0.03 0.01 -0.08 -0.05 -0.01 -0.02 0.02 -0.02 7 1 0.12 0.07 0.01 0.07 0.01 -0.04 0.22 0.18 0.02 8 1 0.10 0.09 0.01 0.49 0.22 0.03 -0.07 -0.13 -0.01 9 1 0.02 -0.13 0.00 -0.34 0.24 -0.05 -0.03 -0.01 -0.02 10 6 0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 11 1 0.00 0.03 0.00 0.05 -0.02 -0.00 0.01 0.04 0.00 12 1 -0.01 0.03 -0.02 0.01 0.01 0.06 -0.01 0.04 -0.02 13 1 0.01 -0.03 -0.02 0.02 0.03 0.00 0.03 0.01 -0.01 14 1 -0.11 -0.24 0.01 0.05 -0.20 0.04 -0.03 -0.13 0.02 15 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 0.62 0.31 0.04 -0.11 -0.02 -0.00 0.06 0.11 0.01 17 1 0.24 0.11 -0.06 0.06 -0.02 -0.02 0.30 0.13 -0.01 18 1 -0.39 0.16 -0.05 0.31 -0.11 0.04 0.39 -0.26 0.07 19 1 0.20 -0.06 0.00 0.33 -0.21 0.07 0.21 -0.03 -0.02 20 1 0.07 -0.21 0.04 -0.08 -0.32 0.01 -0.01 0.61 -0.06 21 1 0.00 0.12 0.02 0.07 -0.20 0.06 0.04 0.25 0.02 37 38 39 A A A Frequencies -- 1417.1975 1440.0071 1511.6623 Red. masses -- 1.5186 1.2323 1.0864 Frc consts -- 1.7970 1.5055 1.4627 IR Inten -- 0.6761 6.1722 1.5111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.00 -0.01 0.01 0.00 -0.02 -0.01 -0.02 2 6 0.02 0.00 0.01 0.00 -0.00 0.00 -0.02 -0.02 0.02 3 6 -0.01 -0.03 0.01 0.01 -0.00 0.00 -0.01 0.01 0.01 4 6 -0.01 0.11 0.00 -0.01 0.01 -0.01 -0.00 0.01 0.00 5 6 -0.00 -0.15 -0.01 0.01 0.01 0.00 -0.00 -0.01 -0.00 6 6 0.07 0.06 0.00 0.02 0.01 -0.00 0.03 -0.05 -0.03 7 1 -0.30 -0.18 -0.06 -0.04 -0.05 -0.03 -0.15 0.17 0.47 8 1 -0.21 -0.20 0.00 -0.04 -0.06 -0.00 -0.27 0.43 -0.13 9 1 -0.01 0.62 -0.08 -0.01 -0.03 0.01 -0.01 0.05 -0.01 10 6 0.00 0.04 -0.02 -0.06 -0.12 -0.04 -0.02 0.01 0.00 11 1 0.03 -0.11 -0.00 0.26 0.50 -0.07 0.16 -0.12 0.03 12 1 0.03 -0.04 0.08 -0.02 0.52 0.22 0.00 0.10 0.08 13 1 -0.00 0.04 0.01 0.36 0.33 0.27 0.08 -0.04 -0.15 14 1 0.07 -0.50 0.06 0.01 -0.05 -0.00 0.01 -0.04 0.01 15 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.09 0.14 0.00 0.01 0.02 0.00 0.08 -0.15 0.04 17 1 -0.09 -0.06 0.02 -0.04 -0.04 -0.01 0.03 -0.08 -0.17 18 1 -0.07 -0.05 0.00 -0.02 -0.01 0.00 0.18 0.26 0.03 19 1 -0.05 0.02 0.04 -0.01 0.00 0.01 0.08 0.05 -0.30 20 1 0.02 0.08 -0.01 0.00 0.01 0.00 0.20 0.04 -0.00 21 1 -0.03 -0.06 -0.01 -0.01 -0.06 -0.01 0.04 -0.00 0.19 40 41 42 A A A Frequencies -- 1516.4191 1519.5723 1526.1887 Red. masses -- 1.0920 1.0825 1.0527 Frc consts -- 1.4795 1.4727 1.4447 IR Inten -- 2.4735 6.8032 8.3350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.04 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 2 6 0.01 0.03 -0.02 0.02 0.03 -0.03 -0.00 -0.00 0.00 3 6 -0.01 0.04 0.02 0.03 -0.04 -0.03 0.01 -0.02 -0.00 4 6 -0.01 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.01 -0.00 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.01 6 6 -0.01 0.01 0.00 0.01 -0.03 -0.01 0.00 -0.01 -0.01 7 1 0.02 -0.04 -0.11 -0.06 0.10 0.25 -0.06 0.06 0.16 8 1 0.09 -0.08 0.03 -0.12 0.25 -0.07 -0.08 0.16 -0.04 9 1 -0.03 0.00 -0.00 0.01 -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 -0.01 -0.02 11 1 0.04 -0.01 0.01 0.10 -0.12 0.03 -0.31 0.44 -0.10 12 1 0.01 -0.01 0.03 -0.01 0.12 0.01 0.04 -0.36 -0.03 13 1 -0.01 -0.01 -0.02 0.10 -0.03 -0.16 -0.32 0.10 0.52 14 1 0.01 0.02 -0.00 0.00 0.03 -0.01 0.00 -0.04 0.00 15 35 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 16 1 0.12 -0.30 0.07 -0.23 0.39 -0.11 -0.06 0.13 -0.03 17 1 0.07 -0.12 -0.29 -0.10 0.18 0.42 -0.04 0.04 0.12 18 1 -0.13 -0.31 -0.02 -0.18 -0.33 -0.03 0.03 0.04 0.00 19 1 -0.11 -0.05 0.31 -0.08 -0.08 0.36 0.01 0.00 -0.04 20 1 0.51 0.00 -0.00 0.12 -0.02 -0.00 0.18 0.00 -0.00 21 1 0.10 0.07 0.50 0.03 0.01 0.12 0.04 0.02 0.18 43 44 45 A A A Frequencies -- 1532.3378 1533.8047 3016.9668 Red. masses -- 1.0805 1.0653 1.0700 Frc consts -- 1.4948 1.4766 5.7380 IR Inten -- 4.2919 4.1412 10.0716 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 0.03 -0.02 -0.00 -0.01 -0.00 0.00 0.01 2 6 0.02 0.03 -0.02 -0.01 -0.02 0.01 -0.00 -0.00 0.01 3 6 -0.02 0.02 0.01 0.01 -0.02 -0.01 0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 5 6 -0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.00 0.00 0.04 6 6 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.02 -0.03 -0.06 7 1 -0.02 0.09 0.19 0.08 -0.06 -0.19 -0.12 0.21 -0.15 8 1 -0.12 0.17 -0.05 0.08 -0.19 0.05 -0.11 0.11 0.82 9 1 0.00 -0.02 -0.01 0.02 -0.08 -0.01 0.05 -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 0.27 0.11 -0.00 0.47 0.01 0.03 0.00 0.00 -0.01 12 1 0.10 -0.18 0.39 0.12 -0.13 0.53 -0.03 0.00 0.01 13 1 -0.28 -0.10 0.09 -0.28 -0.18 -0.07 0.02 -0.03 0.02 14 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 0.01 15 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 0.12 -0.21 0.06 -0.10 0.18 -0.05 -0.01 0.00 0.04 17 1 0.07 -0.08 -0.22 -0.04 0.08 0.20 -0.01 0.01 -0.01 18 1 -0.13 -0.28 -0.02 0.08 0.19 0.01 0.01 -0.01 -0.09 19 1 -0.07 -0.05 0.29 0.05 0.03 -0.20 0.02 0.03 0.02 20 1 -0.33 0.01 -0.00 0.19 0.00 0.00 0.00 -0.01 -0.13 21 1 -0.06 -0.03 -0.32 0.03 0.01 0.18 0.04 -0.00 -0.01 46 47 48 A A A Frequencies -- 3025.6613 3028.6139 3031.8788 Red. masses -- 1.0733 1.0732 1.0625 Frc consts -- 5.7889 5.8000 5.7546 IR Inten -- 13.4489 11.0049 35.6903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.05 0.00 -0.00 -0.01 -0.03 -0.00 -0.04 2 6 -0.01 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 3 6 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 4 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.00 0.00 0.04 0.01 -0.01 -0.05 0.00 -0.00 -0.02 6 6 -0.00 0.01 0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.00 7 1 0.02 -0.04 0.03 -0.09 0.16 -0.10 -0.12 0.21 -0.13 8 1 0.03 -0.03 -0.20 -0.03 0.03 0.21 -0.02 0.02 0.17 9 1 0.05 -0.04 -0.47 -0.08 0.06 0.65 -0.03 0.02 0.26 10 6 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 11 1 -0.01 0.01 0.10 0.02 -0.02 -0.15 0.01 -0.01 -0.10 12 1 0.02 0.00 -0.01 -0.02 -0.00 0.01 -0.03 -0.00 0.01 13 1 -0.00 0.01 -0.01 0.01 -0.02 0.01 0.02 -0.03 0.02 14 1 0.00 0.01 0.07 -0.00 -0.01 -0.06 0.00 -0.00 -0.04 15 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 -0.01 0.01 0.07 -0.00 0.01 0.03 0.01 -0.02 -0.12 17 1 0.00 -0.01 0.01 0.02 -0.04 0.02 0.00 0.00 0.00 18 1 0.07 -0.03 -0.50 0.08 -0.03 -0.60 -0.05 0.02 0.41 19 1 0.04 0.10 0.04 0.10 0.21 0.09 -0.12 -0.24 -0.10 20 1 -0.04 0.06 0.63 -0.00 0.01 0.08 -0.04 0.06 0.59 21 1 0.16 -0.01 -0.05 -0.02 -0.00 0.00 0.41 -0.01 -0.12 49 50 51 A A A Frequencies -- 3045.9930 3051.9531 3071.6074 Red. masses -- 1.0406 1.0652 1.0959 Frc consts -- 5.6884 5.8455 6.0918 IR Inten -- 35.0206 7.3692 39.7593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -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 0.03 -0.04 -0.05 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 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 6 6 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.03 -0.05 0.06 7 1 -0.03 0.04 -0.03 -0.01 0.02 -0.01 -0.38 0.67 -0.41 8 1 -0.02 0.01 0.10 0.00 -0.00 -0.02 0.05 -0.06 -0.31 9 1 -0.02 0.01 0.14 -0.00 0.00 0.05 0.02 -0.01 -0.11 10 6 -0.00 -0.04 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.01 11 1 -0.08 0.08 0.71 0.00 -0.00 -0.03 -0.01 0.01 0.08 12 1 0.37 0.01 -0.09 -0.01 -0.00 0.00 -0.01 0.00 -0.00 13 1 -0.25 0.40 -0.26 0.01 -0.01 0.01 0.03 -0.05 0.03 14 1 -0.00 -0.01 -0.06 -0.00 -0.01 -0.10 0.00 0.01 0.06 15 35 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 1 -0.00 0.00 0.01 -0.11 0.11 0.84 -0.00 0.00 0.01 17 1 -0.00 0.01 -0.00 -0.19 0.32 -0.22 -0.02 0.03 -0.02 18 1 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.07 19 1 -0.00 -0.01 -0.00 -0.10 -0.22 -0.08 0.04 0.09 0.03 20 1 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.03 21 1 0.05 -0.00 -0.01 0.03 -0.00 -0.01 -0.29 0.00 0.07 52 53 54 A A A Frequencies -- 3076.5606 3081.8934 3092.3681 Red. masses -- 1.0964 1.1005 1.0887 Frc consts -- 6.1145 6.1587 6.1342 IR Inten -- 50.5103 46.7367 13.5271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.04 0.03 -0.00 -0.03 0.00 0.00 -0.00 2 6 -0.02 -0.04 -0.02 -0.02 -0.05 -0.05 -0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.03 0.04 4 6 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 6 6 0.00 -0.00 0.02 -0.00 0.01 -0.02 -0.00 0.00 -0.01 7 1 -0.05 0.09 -0.05 0.07 -0.12 0.07 0.02 -0.03 0.02 8 1 0.02 -0.03 -0.17 -0.02 0.02 0.13 -0.01 0.01 0.05 9 1 0.01 -0.00 -0.04 -0.01 0.00 0.03 -0.01 0.01 0.08 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 11 1 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.05 12 1 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.04 -0.00 -0.01 13 1 0.01 -0.02 0.01 -0.01 0.02 -0.01 -0.05 0.07 -0.04 14 1 -0.00 0.00 0.01 -0.00 -0.01 -0.15 0.02 0.08 0.79 15 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 -0.01 0.01 0.10 -0.02 0.02 0.16 0.03 -0.03 -0.16 17 1 -0.02 0.02 -0.02 -0.07 0.11 -0.07 -0.26 0.42 -0.26 18 1 -0.01 -0.00 0.06 -0.06 0.01 0.38 -0.00 -0.00 -0.01 19 1 0.20 0.43 0.15 0.29 0.62 0.22 0.02 0.05 0.02 20 1 0.01 -0.03 -0.32 -0.01 0.03 0.33 -0.00 0.00 0.02 21 1 0.74 -0.01 -0.19 -0.31 0.00 0.08 -0.01 -0.00 0.00 55 56 57 A A A Frequencies -- 3106.9005 3109.8740 3142.3950 Red. masses -- 1.1003 1.0984 1.0996 Frc consts -- 6.2574 6.2586 6.3975 IR Inten -- 7.1158 69.3254 15.7207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 3 6 0.01 -0.02 0.03 -0.02 0.03 -0.05 -0.00 0.00 -0.00 4 6 0.00 0.00 0.02 -0.00 -0.00 -0.04 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 7 1 0.03 -0.05 0.03 0.02 -0.04 0.02 0.00 -0.00 0.00 8 1 -0.01 0.00 0.03 -0.01 0.01 0.06 0.00 0.00 -0.00 9 1 -0.01 0.01 0.07 -0.01 0.01 0.12 0.00 -0.00 -0.03 10 6 -0.01 0.04 -0.07 -0.01 0.02 -0.04 -0.09 0.02 0.02 11 1 -0.06 0.07 0.52 -0.03 0.04 0.30 0.01 -0.02 -0.20 12 1 -0.13 0.00 0.01 -0.06 0.00 0.00 0.89 0.04 -0.20 13 1 0.32 -0.51 0.30 0.16 -0.27 0.16 0.14 -0.25 0.16 14 1 -0.01 -0.02 -0.21 0.02 0.05 0.53 -0.00 -0.00 -0.01 15 35 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.03 -0.03 -0.21 -0.05 0.06 0.35 -0.00 0.00 0.00 17 1 -0.18 0.29 -0.18 0.26 -0.43 0.27 0.00 -0.01 0.00 18 1 0.01 -0.00 -0.06 -0.02 0.00 0.11 0.00 0.00 -0.00 19 1 -0.00 -0.01 -0.00 0.01 0.03 0.01 -0.00 -0.00 -0.00 20 1 -0.00 0.00 -0.01 -0.00 0.00 0.05 -0.00 -0.00 -0.00 21 1 0.01 -0.00 -0.00 -0.03 0.00 0.01 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 35 and mass 78.91834 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: 176.02006 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 778.313481 2080.565301 2724.155241 X 0.999715 0.023582 0.003833 Y -0.023590 0.999719 0.002256 Z -0.003778 -0.002346 0.999990 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11128 0.04163 0.03179 Rotational constants (GHZ): 2.31878 0.86743 0.66250 Zero-point vibrational energy 497626.0 (Joules/Mol) 118.93547 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 139.68 252.27 278.93 329.86 354.01 (Kelvin) 465.58 483.21 527.24 613.14 656.48 771.79 983.86 1132.92 1205.08 1251.92 1260.11 1326.62 1383.46 1430.00 1444.25 1534.49 1554.36 1578.98 1608.56 1654.70 1694.73 1758.33 1792.49 1855.69 1875.44 1916.18 1946.30 1985.17 1992.44 2001.93 2017.58 2039.03 2071.85 2174.94 2181.79 2186.33 2195.85 2204.69 2206.80 4340.74 4353.25 4357.50 4362.20 4382.50 4391.08 4419.36 4426.48 4434.16 4449.23 4470.14 4474.42 4521.21 Zero-point correction= 0.189536 (Hartree/Particle) Thermal correction to Energy= 0.197982 Thermal correction to Enthalpy= 0.198926 Thermal correction to Gibbs Free Energy= 0.155692 Sum of electronic and zero-point Energies= -2846.115796 Sum of electronic and thermal Energies= -2846.107350 Sum of electronic and thermal Enthalpies= -2846.106405 Sum of electronic and thermal Free Energies= -2846.149639 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.235 32.336 90.994 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.403 Rotational 0.889 2.981 29.868 Vibrational 122.458 26.375 19.722 Vibration 1 0.603 1.951 3.512 Vibration 2 0.627 1.873 2.377 Vibration 3 0.635 1.848 2.191 Vibration 4 0.652 1.796 1.885 Vibration 5 0.661 1.769 1.759 Vibration 6 0.708 1.628 1.292 Vibration 7 0.717 1.604 1.232 Vibration 8 0.739 1.541 1.095 Vibration 9 0.788 1.413 0.871 Vibration 10 0.815 1.347 0.777 Vibration 11 0.891 1.169 0.573 Q Log10(Q) Ln(Q) Total Bot 0.243624D-71 -71.613281 -164.895673 Total V=0 0.369004D+16 15.567031 35.844413 Vib (Bot) 0.353015D-85 -85.452207 -196.760979 Vib (Bot) 1 0.211510D+01 0.325330 0.749100 Vib (Bot) 2 0.114732D+01 0.059686 0.137432 Vib (Bot) 3 0.103090D+01 0.013217 0.030433 Vib (Bot) 4 0.859352D+00 -0.065829 -0.151576 Vib (Bot) 5 0.794706D+00 -0.099794 -0.229783 Vib (Bot) 6 0.579668D+00 -0.236821 -0.545300 Vib (Bot) 7 0.554330D+00 -0.256232 -0.589996 Vib (Bot) 8 0.498012D+00 -0.302760 -0.697130 Vib (Bot) 9 0.410088D+00 -0.387123 -0.891384 Vib (Bot) 10 0.373917D+00 -0.427225 -0.983721 Vib (Bot) 11 0.296352D+00 -0.528192 -1.216206 Vib (V=0) 0.534693D+02 1.728104 3.979107 Vib (V=0) 1 0.267339D+01 0.427063 0.983348 Vib (V=0) 2 0.175154D+01 0.243420 0.560495 Vib (V=0) 3 0.164576D+01 0.216365 0.498200 Vib (V=0) 4 0.149423D+01 0.174416 0.401609 Vib (V=0) 5 0.143891D+01 0.158035 0.363888 Vib (V=0) 6 0.126552D+01 0.102268 0.235480 Vib (V=0) 7 0.124651D+01 0.095697 0.220350 Vib (V=0) 8 0.120570D+01 0.081240 0.187063 Vib (V=0) 9 0.114666D+01 0.059435 0.136855 Vib (V=0) 10 0.112435D+01 0.050902 0.117206 Vib (V=0) 11 0.108123D+01 0.033917 0.078096 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.917904D+08 7.962797 18.335018 Rotational 0.751847D+06 5.876129 13.530288 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000783 0.000013442 0.000004465 2 6 -0.000030313 0.000008964 -0.000021643 3 6 0.000000942 -0.000004871 0.000007455 4 6 0.000075066 -0.000012140 -0.000000291 5 6 0.000010790 0.000003707 0.000032691 6 6 -0.000056726 0.000003276 -0.000014812 7 1 0.000006912 -0.000002929 0.000006754 8 1 0.000001522 -0.000004056 0.000000127 9 1 -0.000001009 0.000005387 0.000010132 10 6 -0.000001206 0.000000009 -0.000002615 11 1 0.000002394 -0.000000854 0.000005395 12 1 0.000004483 0.000006212 -0.000000434 13 1 0.000003945 0.000001699 -0.000004250 14 1 -0.000035428 -0.000008586 -0.000017548 15 35 0.000014951 -0.000002059 -0.000000319 16 1 -0.000000328 0.000011919 -0.000004810 17 1 -0.000002195 -0.000004137 0.000011445 18 1 0.000002173 -0.000005118 -0.000005635 19 1 0.000007556 -0.000003284 -0.000001418 20 1 -0.000001201 -0.000002444 -0.000001558 21 1 -0.000001545 -0.000004139 -0.000003131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075066 RMS 0.000015392 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047989 RMS 0.000007649 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 --- 0.00243 0.00421 0.00457 0.00525 0.01550 Eigenvalues --- 0.01627 0.03315 0.03514 0.03783 0.04009 Eigenvalues --- 0.04036 0.04057 0.04259 0.04533 0.04726 Eigenvalues --- 0.04793 0.04842 0.05156 0.05615 0.06110 Eigenvalues --- 0.06707 0.07105 0.07334 0.07814 0.08163 Eigenvalues --- 0.08398 0.09197 0.10286 0.12369 0.12665 Eigenvalues --- 0.13500 0.14039 0.15412 0.16060 0.18495 Eigenvalues --- 0.19652 0.21597 0.24205 0.25702 0.26094 Eigenvalues --- 0.27270 0.28223 0.28909 0.30532 0.32467 Eigenvalues --- 0.32631 0.32763 0.32879 0.33262 0.33455 Eigenvalues --- 0.33475 0.33609 0.33878 0.34009 0.34110 Eigenvalues --- 0.34292 0.35047 Angle between quadratic step and forces= 60.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013210 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89847 -0.00001 0.00000 -0.00005 -0.00005 2.89842 R2 2.89906 -0.00001 0.00000 -0.00005 -0.00005 2.89901 R3 2.07798 0.00000 0.00000 0.00001 0.00001 2.07799 R4 2.07335 0.00000 0.00000 0.00001 0.00001 2.07336 R5 2.90774 0.00003 0.00000 0.00012 0.00012 2.90786 R6 2.07823 -0.00001 0.00000 -0.00002 -0.00002 2.07821 R7 2.07295 -0.00000 0.00000 -0.00001 -0.00001 2.07294 R8 2.88751 0.00001 0.00000 0.00005 0.00005 2.88756 R9 2.07435 -0.00001 0.00000 -0.00002 -0.00002 2.07432 R10 2.06933 0.00001 0.00000 0.00003 0.00003 2.06936 R11 2.89935 -0.00002 0.00000 -0.00006 -0.00006 2.89929 R12 2.06759 -0.00000 0.00000 0.00002 0.00002 2.06761 R13 3.79693 0.00001 0.00000 -0.00010 -0.00010 3.79683 R14 2.92565 0.00005 0.00000 0.00019 0.00019 2.92584 R15 2.07855 -0.00001 0.00000 -0.00002 -0.00002 2.07853 R16 2.89624 0.00001 0.00000 0.00003 0.00003 2.89627 R17 2.07399 -0.00001 0.00000 -0.00002 -0.00002 2.07396 R18 2.07997 -0.00000 0.00000 -0.00002 -0.00002 2.07995 R19 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 R20 2.06576 0.00000 0.00000 0.00001 0.00001 2.06577 R21 2.07104 0.00001 0.00000 0.00001 0.00001 2.07105 A1 1.93589 -0.00000 0.00000 -0.00001 -0.00001 1.93587 A2 1.90771 -0.00000 0.00000 -0.00001 -0.00001 1.90770 A3 1.92746 0.00000 0.00000 0.00002 0.00002 1.92748 A4 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A5 1.92126 0.00000 0.00000 0.00004 0.00004 1.92131 A6 1.86026 -0.00000 0.00000 -0.00005 -0.00005 1.86022 A7 1.93637 0.00001 0.00000 0.00004 0.00004 1.93641 A8 1.91047 -0.00000 0.00000 0.00001 0.00001 1.91048 A9 1.93420 -0.00000 0.00000 0.00000 0.00000 1.93420 A10 1.91178 0.00000 0.00000 0.00001 0.00001 1.91179 A11 1.91002 -0.00001 0.00000 -0.00011 -0.00011 1.90990 A12 1.85937 0.00000 0.00000 0.00005 0.00005 1.85942 A13 1.93415 0.00000 0.00000 0.00002 0.00002 1.93417 A14 1.91345 0.00000 0.00000 -0.00002 -0.00002 1.91343 A15 1.93524 -0.00000 0.00000 -0.00003 -0.00003 1.93521 A16 1.89889 -0.00001 0.00000 -0.00006 -0.00006 1.89882 A17 1.91544 0.00000 0.00000 0.00006 0.00006 1.91550 A18 1.86508 0.00000 0.00000 0.00003 0.00003 1.86511 A19 1.97954 -0.00000 0.00000 -0.00010 -0.00010 1.97944 A20 1.93515 -0.00001 0.00000 -0.00023 -0.00023 1.93491 A21 1.88454 0.00001 0.00000 0.00015 0.00015 1.88469 A22 1.92552 -0.00001 0.00000 -0.00020 -0.00020 1.92532 A23 1.93245 -0.00000 0.00000 0.00008 0.00008 1.93254 A24 1.79774 0.00001 0.00000 0.00033 0.00033 1.79808 A25 1.89532 0.00001 0.00000 0.00007 0.00007 1.89539 A26 1.87245 -0.00001 0.00000 -0.00005 -0.00005 1.87240 A27 1.97885 0.00000 0.00000 0.00004 0.00004 1.97889 A28 1.88400 0.00000 0.00000 -0.00002 -0.00002 1.88398 A29 1.93283 -0.00000 0.00000 -0.00003 -0.00003 1.93280 A30 1.89725 0.00000 0.00000 -0.00001 -0.00001 1.89724 A31 1.97346 0.00000 0.00000 -0.00002 -0.00002 1.97344 A32 1.92806 -0.00000 0.00000 0.00002 0.00002 1.92807 A33 1.90862 0.00000 0.00000 0.00005 0.00005 1.90867 A34 1.89562 -0.00000 0.00000 -0.00012 -0.00012 1.89550 A35 1.89949 -0.00000 0.00000 0.00001 0.00001 1.89950 A36 1.85462 0.00000 0.00000 0.00007 0.00007 1.85468 A37 1.93497 -0.00000 0.00000 -0.00002 -0.00002 1.93495 A38 1.94321 0.00001 0.00000 0.00005 0.00005 1.94325 A39 1.92809 0.00000 0.00000 0.00003 0.00003 1.92812 A40 1.88451 -0.00000 0.00000 -0.00005 -0.00005 1.88446 A41 1.87922 0.00000 0.00000 0.00003 0.00003 1.87925 A42 1.89181 -0.00001 0.00000 -0.00003 -0.00003 1.89178 D1 -0.96135 -0.00000 0.00000 0.00002 0.00002 -0.96132 D2 1.15050 0.00000 0.00000 0.00007 0.00007 1.15057 D3 -3.08692 0.00000 0.00000 0.00013 0.00013 -3.08679 D4 1.14571 -0.00000 0.00000 0.00001 0.00001 1.14572 D5 -3.02563 0.00000 0.00000 0.00006 0.00006 -3.02557 D6 -0.97987 0.00000 0.00000 0.00012 0.00012 -0.97974 D7 -3.09625 -0.00000 0.00000 -0.00004 -0.00004 -3.09629 D8 -0.98440 -0.00000 0.00000 0.00001 0.00001 -0.98439 D9 1.06136 0.00000 0.00000 0.00007 0.00007 1.06143 D10 0.97406 -0.00000 0.00000 -0.00006 -0.00006 0.97399 D11 3.10257 -0.00001 0.00000 -0.00022 -0.00022 3.10236 D12 -1.14536 -0.00000 0.00000 -0.00009 -0.00009 -1.14546 D13 -1.13186 0.00000 0.00000 -0.00004 -0.00004 -1.13191 D14 0.99665 -0.00000 0.00000 -0.00020 -0.00020 0.99645 D15 3.03190 0.00000 0.00000 -0.00008 -0.00008 3.03182 D16 3.11256 0.00000 0.00000 -0.00001 -0.00001 3.11255 D17 -1.04211 -0.00000 0.00000 -0.00017 -0.00017 -1.04228 D18 0.99314 0.00000 0.00000 -0.00005 -0.00005 0.99309 D19 0.96353 -0.00000 0.00000 0.00002 0.00002 0.96355 D20 -1.13278 0.00000 0.00000 0.00010 0.00010 -1.13268 D21 3.09520 0.00000 0.00000 0.00009 0.00009 3.09529 D22 -1.14754 -0.00000 0.00000 -0.00003 -0.00003 -1.14757 D23 3.03933 0.00000 0.00000 0.00005 0.00005 3.03938 D24 0.98412 0.00000 0.00000 0.00005 0.00005 0.98417 D25 3.10319 -0.00000 0.00000 -0.00003 -0.00003 3.10316 D26 1.00687 0.00000 0.00000 0.00005 0.00005 1.00693 D27 -1.04833 0.00000 0.00000 0.00005 0.00005 -1.04828 D28 -0.98390 0.00001 0.00000 0.00001 0.00001 -0.98389 D29 1.19375 -0.00001 0.00000 -0.00050 -0.00050 1.19325 D30 -3.13218 0.00001 0.00000 -0.00014 -0.00014 -3.13232 D31 1.12108 0.00001 0.00000 -0.00004 -0.00004 1.12104 D32 -2.98445 -0.00001 0.00000 -0.00056 -0.00056 -2.98501 D33 -1.02720 0.00000 0.00000 -0.00020 -0.00020 -1.02739 D34 -3.12709 0.00001 0.00000 -0.00000 -0.00000 -3.12709 D35 -0.94943 -0.00001 0.00000 -0.00052 -0.00052 -0.94996 D36 1.00782 0.00000 0.00000 -0.00016 -0.00016 1.00766 D37 0.95487 -0.00001 0.00000 0.00001 0.00001 0.95488 D38 -1.07723 -0.00001 0.00000 0.00003 0.00003 -1.07721 D39 3.11109 -0.00001 0.00000 0.00005 0.00005 3.11113 D40 -1.22797 0.00001 0.00000 0.00054 0.00054 -1.22742 D41 3.02311 0.00001 0.00000 0.00056 0.00056 3.02367 D42 0.92825 0.00001 0.00000 0.00058 0.00058 0.92883 D43 3.07655 0.00000 0.00000 0.00020 0.00020 3.07676 D44 1.04444 0.00000 0.00000 0.00022 0.00022 1.04466 D45 -1.05042 0.00000 0.00000 0.00024 0.00024 -1.05018 D46 -0.94799 -0.00000 0.00000 -0.00003 -0.00003 -0.94802 D47 -3.09460 0.00000 0.00000 0.00005 0.00005 -3.09455 D48 1.17657 0.00000 0.00000 0.00003 0.00003 1.17660 D49 1.07667 -0.00000 0.00000 -0.00006 -0.00006 1.07661 D50 -1.06993 -0.00000 0.00000 0.00001 0.00001 -1.06992 D51 -3.08195 -0.00000 0.00000 -0.00000 -0.00000 -3.08196 D52 -3.13152 -0.00000 0.00000 -0.00011 -0.00011 -3.13163 D53 1.00506 -0.00000 0.00000 -0.00003 -0.00003 1.00503 D54 -1.00696 -0.00000 0.00000 -0.00005 -0.00005 -1.00701 D55 -1.06192 -0.00000 0.00000 0.00011 0.00011 -1.06181 D56 1.03647 -0.00000 0.00000 0.00006 0.00006 1.03653 D57 3.13945 -0.00000 0.00000 0.00006 0.00006 3.13952 D58 1.07360 0.00000 0.00000 0.00021 0.00021 1.07381 D59 -3.11119 0.00000 0.00000 0.00016 0.00016 -3.11103 D60 -1.00821 0.00000 0.00000 0.00016 0.00016 -1.00805 D61 3.14057 0.00000 0.00000 0.00015 0.00015 3.14072 D62 -1.04423 0.00000 0.00000 0.00011 0.00011 -1.04412 D63 1.05876 0.00000 0.00000 0.00011 0.00011 1.05887 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000743 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-3.586720D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5341 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5387 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0998 -DE/DX = 0.0 ! ! R7 R(2,19) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.528 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0977 -DE/DX = 0.0 ! ! R10 R(3,17) 1.095 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5343 -DE/DX = 0.0 ! ! R12 R(4,14) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,15) 2.0092 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5482 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0999 -DE/DX = 0.0 ! ! R16 R(5,10) 1.5326 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0975 -DE/DX = 0.0 ! ! R18 R(6,8) 1.1007 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0978 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0932 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0959 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.9181 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.304 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.4353 -DE/DX = 0.0 ! ! A4 A(6,1,20) 109.4139 -DE/DX = 0.0 ! ! A5 A(6,1,21) 110.0803 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.5851 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.9457 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.462 -DE/DX = 0.0 ! ! A9 A(1,2,19) 110.8212 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.5369 -DE/DX = 0.0 ! ! A11 A(3,2,19) 109.4359 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.5343 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8186 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.6326 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.881 -DE/DX = 0.0 ! ! A16 A(4,3,16) 108.7981 -DE/DX = 0.0 ! ! A17 A(4,3,17) 109.7466 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.861 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.4191 -DE/DX = 0.0 ! ! A20 A(3,4,14) 110.8757 -DE/DX = 0.0 ! ! A21 A(3,4,15) 107.976 -DE/DX = 0.0 ! ! A22 A(5,4,14) 110.324 -DE/DX = 0.0 ! ! A23 A(5,4,15) 110.7215 -DE/DX = 0.0 ! ! A24 A(14,4,15) 103.0032 -DE/DX = 0.0 ! ! A25 A(4,5,6) 108.5937 -DE/DX = 0.0 ! ! A26 A(4,5,9) 107.2836 -DE/DX = 0.0 ! ! A27 A(4,5,10) 113.3796 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.9452 -DE/DX = 0.0 ! ! A29 A(6,5,10) 110.7433 -DE/DX = 0.0 ! ! A30 A(9,5,10) 108.7042 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.0707 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.4695 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.3558 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.611 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.8328 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.2617 -DE/DX = 0.0 ! ! A37 A(5,10,11) 110.8655 -DE/DX = 0.0 ! ! A38 A(5,10,12) 111.3376 -DE/DX = 0.0 ! ! A39 A(5,10,13) 110.4714 -DE/DX = 0.0 ! ! A40 A(11,10,12) 107.9745 -DE/DX = 0.0 ! ! A41 A(11,10,13) 107.6716 -DE/DX = 0.0 ! ! A42 A(12,10,13) 108.3928 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.0811 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 65.9188 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -176.8676 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 65.6443 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -173.3557 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -56.1422 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -177.4022 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -56.4022 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 60.8113 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.8093 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.7644 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.6246 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -64.8511 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 57.104 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 173.7151 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 178.3367 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -59.7082 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 56.9028 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.2064 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -64.9035 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 177.3419 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -65.7494 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 174.1407 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 56.3861 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 177.7996 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 57.6897 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -60.0649 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -56.3735 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 68.3969 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -179.4605 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 64.233 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -170.9966 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -58.854 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -179.1691 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -54.3986 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 57.7439 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 54.7102 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -61.721 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 178.2523 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -70.3573 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 173.2115 -DE/DX = 0.0 ! ! D42 D(14,4,5,10) 53.1848 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 176.2735 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 59.8423 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) -60.1845 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -54.3158 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -177.3074 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 67.4125 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 61.6888 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -61.3027 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -176.5828 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -179.4229 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 57.5856 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -57.6945 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) -60.8436 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 59.3853 -DE/DX = 0.0 ! ! D57 D(4,5,10,13) 179.8774 -DE/DX = 0.0 ! ! D58 D(6,5,10,11) 61.5129 -DE/DX = 0.0 ! ! D59 D(6,5,10,12) -178.2581 -DE/DX = 0.0 ! ! D60 D(6,5,10,13) -57.7661 -DE/DX = 0.0 ! ! D61 D(9,5,10,11) 179.9413 -DE/DX = 0.0 ! ! D62 D(9,5,10,12) -59.8298 -DE/DX = 0.0 ! ! D63 D(9,5,10,13) 60.6622 -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 0.991841D+00 0.252101D+01 0.840917D+01 x -0.891080D+00 -0.226490D+01 -0.755489D+01 y -0.580741D-01 -0.147610D+00 -0.492372D+00 z -0.431685D+00 -0.109723D+01 -0.365997D+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 0.888200D+02 0.131618D+02 0.146444D+02 aniso 0.307622D+02 0.455849D+01 0.507200D+01 xx 0.101337D+03 0.150166D+02 0.167082D+02 yx 0.716518D+01 0.106177D+01 0.118138D+01 yy 0.771990D+02 0.114397D+02 0.127284D+02 zx 0.998625D+01 0.147981D+01 0.164651D+01 zy -0.425536D+01 -0.630580D+00 -0.701614D+00 zz 0.879238D+02 0.130290D+02 0.144967D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00326150 0.00371085 0.01264086 6 -2.60404463 0.16805091 -1.24277985 6 -2.35680484 0.32324602 -4.13583360 6 -0.81502257 -1.89549896 -5.15456066 6 1.82193763 -2.10756014 -3.96809743 6 1.53005164 -2.21551298 -1.05904788 1 3.41954470 -2.27499492 -0.20599727 1 0.60159780 -4.00388524 -0.54330968 1 2.85494198 -0.36778015 -4.44395699 6 3.33656488 -4.38017712 -4.93210484 1 2.36360394 -6.15810892 -4.48931901 1 3.60347070 -4.29209080 -6.97865325 1 5.20076110 -4.44261992 -4.03205810 1 -1.84721463 -3.67327609 -4.93312337 35 -0.56553451 -1.51629843 -8.92426101 1 -1.40932085 2.09241921 -4.66045022 1 -4.22040079 0.35094581 -5.03492169 1 -3.72617655 -1.50431288 -0.72987200 1 -3.65249641 1.81693251 -0.55064944 1 1.03700765 1.77604786 -0.31629440 1 -0.19368592 -0.19399407 2.06712817 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.991841D+00 0.252101D+01 0.840917D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.991841D+00 0.252101D+01 0.840917D+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 0.888200D+02 0.131618D+02 0.146444D+02 aniso 0.307622D+02 0.455849D+01 0.507200D+01 xx 0.821156D+02 0.121683D+02 0.135390D+02 yx -0.719253D+01 -0.106582D+01 -0.118589D+01 yy 0.772842D+02 0.114523D+02 0.127424D+02 zx 0.622161D+00 0.921948D-01 0.102581D+00 zy 0.282070D+01 0.417985D+00 0.465070D+00 zz 0.107060D+03 0.158647D+02 0.176518D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C7H13Br1\BESSELMAN\26-Jul-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C7H13Br R,R-1-bromo-2-methylcyclohexane\\0,1\C,-0.0051824261,-0. 0024139309,-0.0043470027\C,-0.0089473458,0.0002961771,1.5294507734\C,1 .4267295865,0.0032105834,2.0830362164\C,2.2250656314,1.1761767368,1.51 5928441\C,2.2675559682,1.200220688,-0.0175639614\C,0.8148513991,1.1727 367656,-0.5521441103\H,0.8457123773,1.1410599098,-1.6487587831\H,0.319 9620471,2.1188697642,-0.2849347626\H,2.7667557393,0.2764768037,-0.3451 688606\C,3.0325438503,2.4004578025,-0.5860337819\H,2.5622328897,3.3442 027466,-0.2805392887\H,4.0690292951,2.4121900382,-0.2388417397\H,3.035 14631,2.3693785225,-1.6815376198\H,1.8462740391,2.1278471485,1.9005675 983\Br,4.0823817351,1.0879543891,2.2772921864\H,1.9298745545,-0.932880 9738,1.8082295662\H,1.4231365337,0.0525898147,3.1769573906\H,-0.545093 2493,0.8890308891,1.8929845547\H,-0.5488199961,-0.8712804388,1.9195840 966\H,0.4249700722,-0.9479118277,-0.3651349637\H,-1.0313672043,0.04212 01061,-0.3900234726\\Version=ES64L-G16RevC.01\State=1-A\HF=-2846.30533 13\RMSD=1.678e-09\RMSF=1.539e-05\ZeroPoint=0.1895357\Thermal=0.1979818 \ETot=-2846.1073495\HTot=-2846.1064054\GTot=-2846.1496393\Dipole=-0.89 10799,-0.0580741,-0.4316846\DipoleDeriv=0.0907038,-0.0539555,-0.001409 6,0.0222173,0.1408449,0.0365711,0.0106857,0.0075554,0.1012786,0.138875 9,0.0073986,-0.0151897,-0.1403073,0.123354,0.0068553,0.0484204,0.01464 5,0.1286158,-0.0740773,-0.0621855,-0.0397938,0.0490394,0.1127904,0.014 7667,-0.0997747,0.0355298,0.0252039,0.8531952,0.0448701,0.3797513,0.03 52384,0.1137837,0.0451494,0.344447,0.0102002,0.3233567,-0.0920127,0.00 21667,-0.151291,-0.0158154,0.0796248,0.0321127,-0.0060747,-0.0143233,0 .0768906,0.176562,-0.0271333,0.0691407,-0.0580324,0.1321462,-0.0023206 ,-0.0784286,0.0530112,0.0385293,-0.0214838,-0.0170889,-0.0069398,-0.02 08784,0.0359814,0.0130453,-0.0227102,0.0282751,-0.1987336,-0.0291053,0 .0408738,0.0058546,0.0642827,-0.1334631,-0.0199552,0.0418748,-0.069585 8,0.0341686,-0.0081516,0.0369689,0.02321,0.051119,-0.1263339,-0.031242 6,-0.0001881,-0.0059478,0.0007843,0.0133299,-0.0795275,0.0143396,-0.04 03524,0.0978685,0.0081981,-0.0104739,0.0496265,0.0536225,0.0029859,0.0 989247,0.0323636,0.0392804,-0.0996689,-0.017301,0.0448204,-0.0649546,0 .0277545,-0.0990722,-0.0274538,-0.038936,-0.0107247,0.0397752,-0.00159 17,-0.0598805,-0.0193546,0.0828864,0.0696819,-0.0025536,-0.0233897,-0. 012547,0.0294158,-0.0010643,0.0188626,0.0334765,-0.1785735,-0.1098536, 0.05817,-0.0239444,0.0309764,-0.0716148,-0.0304923,-0.0392265,-0.00010 51,-0.0075636,-0.6340428,-0.0790417,-0.22545,-0.0224862,-0.1697943,0.0 076723,-0.2054322,-0.01343,-0.3031019,-0.0233964,0.0642062,0.0167236,0 .0358192,-0.0720931,-0.0234789,0.0361575,-0.062772,0.0348671,0.0226386 ,-0.0152642,-0.0194981,-0.0228038,0.03587,-0.0040071,-0.0022461,0.0230 826,-0.148304,-0.022809,0.0573322,0.0088852,0.1192223,-0.0933354,-0.07 52394,0.0064907,-0.0463991,-0.0202062,-0.0811748,-0.0966958,0.0240842, -0.1158462,-0.0784413,0.0774151,0.0189205,0.0640287,-0.0270016,0.01035 93,0.0890142,0.0574681,0.0326502,-0.129255,-0.0506349,0.0329975,-0.030 1412,-0.0204782,-0.183153,-0.0390258,-0.0859788,-0.0200515,0.0325449,0 .0155418,-0.0792418,0.0075826,-0.0239955\Polar=101.3371201,7.1651784,7 7.1989872,9.9862455,-4.2553617,87.9238081\Quadrupole=-0.5056481,0.4681 105,0.0375376,-0.0589927,-1.1783965,-0.0369139\PG=C01 [X(C7H13Br1)]\NI mag=0\\0.58221867,-0.04150546,0.53372359,0.03320224,0.03286581,0.47855 821,-0.08187828,0.00027312,0.00105252,0.50190591,0.00069548,-0.0829670 2,-0.00307630,0.00765752,0.60266008,0.00272002,-0.00245348,-0.18656380 ,-0.04906659,-0.00909798,0.47712640,-0.00147980,0.00015869,-0.00843082 ,-0.16479447,-0.00010260,-0.02890029,0.45886665,-0.00096915,0.00084927 ,-0.00090117,0.00524204,-0.08294426,0.00257638,-0.05247766,0.53652943, -0.03592255,0.00049115,-0.01795032,-0.03164781,-0.00008327,-0.09370111 ,-0.01302796,0.02761058,0.60002829,0.00158690,-0.00077966,-0.00001185, -0.02589785,-0.02213388,0.00583686,-0.08935802,-0.04048557,0.02678222, 0.32392988,-0.00001275,-0.00006762,-0.00082396,-0.00837602,0.00026876, -0.00403874,-0.03967828,-0.15145100,0.03184550,-0.03089640,0.54693532, -0.00014221,-0.00144097,0.00100175,-0.00312517,-0.00843976,0.00579613, 0.02508463,0.02888656,-0.09811809,-0.06750741,0.04205506,0.42853395,-0 .02074993,-0.00505144,-0.00342698,0.00143817,0.00126350,-0.00044251,0. 00152452,0.00032906,0.01890687,-0.06546955,0.00023289,0.01457805,0.480 65821,-0.02640398,0.00035915,-0.00978857,0.00109973,0.00117076,-0.0013 4159,-0.00099894,0.00173516,0.02773048,-0.00098014,-0.08558526,-0.0035 2473,-0.03950905,0.56838712,0.00988441,-0.00256017,0.00565617,0.000780 65,-0.00042432,0.00087209,0.00428894,0.00482056,-0.01282681,0.01387947 ,-0.00534070,-0.17128458,-0.03818718,0.02306984,0.46941726,-0.11013063 ,-0.04155650,0.01833480,0.00023616,-0.00116196,0.00520882,0.00120295,0 .00069355,-0.00054736,-0.00543913,0.00079109,-0.01457664,-0.14922774,0 .00382398,-0.02129042,0.45302844,-0.04125497,-0.14661713,0.02882597,-0 .00072453,-0.00029743,0.00695070,0.00035610,-0.00015568,-0.00020588,0. 00004511,0.00032603,-0.00110369,0.00434828,-0.08006161,0.00093452,-0.0 3851985,0.53361972,0.01822237,0.02794979,-0.09489150,0.02075449,0.0305 1201,-0.01882453,0.00086216,0.00072973,0.00244653,-0.03059720,-0.00058 863,-0.01633333,-0.03069473,-0.00055403,-0.08985065,-0.02403991,0.0205 8945,0.58394363,-0.00067865,0.00190505,0.01865948,-0.00194855,-0.00366 795,0.00030792,-0.00032149,-0.00013768,0.00015080,-0.00478564,-0.00038 069,0.00087807,-0.00183450,-0.00241404,-0.03379296,-0.04726565,0.00119 685,0.00926175,0.05470257,-0.00061710,0.00093550,0.02795400,-0.0031744 4,-0.00443079,0.00049250,-0.00030502,-0.00005885,-0.00031665,0.0001103 7,0.00020537,-0.00010520,0.00089357,-0.00063931,0.00123237,0.00099263, -0.04999810,-0.01155904,0.00157002,0.05222593,0.00033942,-0.00094940,- 0.01029336,0.00177460,0.00274960,0.00092464,0.00013367,-0.00033611,0.0 0053010,-0.00209940,0.00047755,0.00129820,-0.00023794,-0.00084648,-0.0 1260917,0.00905679,-0.01120600,-0.30574875,-0.00941828,0.01042264,0.33 159993,0.00810355,-0.01754883,-0.00465430,0.00044316,0.00025492,-0.000 85054,-0.00010904,-0.00006149,-0.00014344,0.00032645,0.00074032,0.0019 5113,-0.01734214,0.02745111,0.00819580,-0.09834511,0.09572370,0.028351 80,-0.00062821,0.00066232,0.00052472,0.11142861,0.01103620,-0.02447997 ,-0.00684490,0.00097347,0.00071902,-0.00148040,-0.00007866,0.00001143, 0.00030303,-0.00007894,-0.00012391,-0.00065373,0.00071699,-0.00081687, 0.00049570,0.09554567,-0.23027141,-0.05353196,0.00035657,-0.00103357,- 0.00095097,-0.10338046,0.25422055,-0.00539590,0.01063295,0.00248199,-0 .00083108,0.00079786,0.00106575,-0.00004653,-0.00005125,-0.00013762,-0 .00067625,0.00130665,0.00080656,-0.00597841,0.01048382,0.00255683,0.02 809864,-0.05344247,-0.06797801,0.01541820,-0.02901595,-0.00785926,-0.0 3055607,0.05835609,0.06872952,0.00138166,0.00160846,0.00052872,-0.0001 7333,-0.00029195,0.00007458,-0.00017720,0.00063013,0.00001265,-0.00148 107,0.00074040,-0.00118407,-0.09903069,0.09508432,0.03645721,-0.018146 97,0.02626899,0.00881187,0.00141056,-0.00032643,-0.00005383,-0.0056541 6,-0.00031829,-0.00234203,0.11173334,-0.00041487,0.00058874,0.00008285 ,0.00006248,0.00011873,0.00003007,-0.00032434,0.00044818,0.00037207,0. 00098500,-0.00132432,-0.00098934,0.09440371,-0.22390208,-0.06284098,0. 00015900,0.00000908,0.00033801,0.00024672,0.00016187,0.00040691,-0.000 57878,0.00088528,0.00026527,-0.10222507,0.24550194,0.00067989,0.000014 67,0.00014872,-0.00005745,0.00006499,-0.00006884,-0.00047281,-0.001383 48,0.00133106,0.01663040,-0.03054602,-0.01582430,0.03425207,-0.0612174 2,-0.07167147,-0.00691339,0.01032412,0.00341153,0.00056350,0.00042900, 0.00061496,-0.00282396,0.00025586,-0.00005487,-0.03755390,0.06704179,0 .08316257,-0.00511241,0.00147377,-0.00264421,-0.00007713,-0.00005613,- 0.00052589,0.00017254,0.00039340,-0.00132687,0.00027130,-0.00026435,0. 00379562,-0.10417091,-0.03962606,0.01905621,-0.02356200,-0.02853152,0. 01124889,0.00142804,-0.00012271,0.00118635,0.00145923,-0.00080320,0.00 056339,0.00740823,0.01077319,-0.00550872,0.56345897,0.00115133,-0.0002 1896,0.00006462,-0.00019903,0.00008117,0.00020578,0.00000872,-0.000165 19,-0.00166781,0.00162719,-0.00016761,0.00604739,-0.04202055,-0.149691 45,0.02928499,-0.00573361,-0.00185521,-0.00071865,0.00060622,-0.000008 64,0.00028061,0.00195018,0.00082245,0.00006476,-0.01573448,-0.02378989 ,0.01141881,-0.03868785,0.50711469,-0.00305093,0.00010823,-0.00138523, -0.00056848,0.00002811,-0.00063539,-0.00066740,-0.00146764,-0.00629309 ,0.01782060,0.02975998,-0.01753851,0.01908658,0.02891237,-0.09296260,- 0.00366981,-0.00878472,0.00551475,-0.00113592,-0.00096702,0.00030244,0 .00020409,0.00013255,0.00004558,-0.00488002,-0.00720790,0.00377753,0.0 2588722,0.03072899,0.56912638,0.00007112,-0.00017217,0.00005415,0.0000 2717,0.00005861,0.00001371,0.00000736,-0.00019620,-0.00017683,0.000661 65,0.00026669,-0.00046736,0.00699007,-0.01512704,-0.00585466,0.0016701 6,-0.00081600,-0.00040937,-0.00009583,-0.00001437,-0.00005933,-0.00014 311,0.00024339,0.00023429,-0.00115153,-0.00303045,0.00131736,-0.099574 11,0.09698508,0.03225352,0.10417099,-0.00031977,0.00030847,0.00022204, 0.00010201,-0.00004503,-0.00006085,-0.00025859,0.00026781,0.00025100,0 .00080270,0.00055032,-0.00180513,0.01178660,-0.02481336,-0.00774469,0. 00199839,0.00055124,-0.00016217,-0.00008320,-0.00001377,0.00002669,-0. 00125449,0.00055341,-0.00001809,-0.00350547,-0.00334769,0.00253758,0.0 9605616,-0.23559176,-0.06259406,-0.10467862,0.25970040,-0.00018932,0.0 0013486,-0.00003007,0.00001804,-0.00001777,0.00003471,0.00012110,0.000 11090,0.00000692,-0.00104087,0.00108889,0.00148373,-0.00612081,0.01161 216,0.00291052,-0.00034464,-0.00047694,-0.00007410,0.00011966,-0.00012 034,0.00001062,-0.00014885,-0.00020640,0.00022727,0.00129839,0.0023668 9,-0.00025870,0.03187939,-0.06296944,-0.07109583,-0.03703078,0.0678599 7,0.07195077,-0.00061018,0.00053204,-0.00081550,-0.00005520,0.00003175 ,-0.00025641,0.00013789,-0.00006321,0.00005744,-0.00139119,0.00014235, -0.00107203,-0.01484965,0.00028076,-0.00436144,-0.00039379,-0.00356402 ,0.00222001,0.00023722,0.00008384,-0.00010721,0.00037759,0.00003564,0. 00006370,0.00073904,-0.00009905,0.00001906,-0.29203859,-0.00027103,-0. 08101381,-0.01202815,-0.00010043,-0.00430852,0.31630646,-0.00166853,0. 00070774,-0.00058115,0.00000174,0.00006680,-0.00028948,0.00016266,-0.0 0010517,-0.00015177,-0.00074436,0.00068563,-0.00115381,-0.02574768,0.0 0062369,-0.00950047,-0.00161384,-0.00447792,0.00306863,0.00038458,-0.0 0011535,0.00015996,-0.00032047,0.00027173,0.00019038,0.00043228,0.0008 4420,-0.00073888,0.00105766,-0.04966190,-0.00082430,0.02706765,0.00098 225,0.01042405,0.00191797,0.05207510,0.00065338,0.00020279,0.00070267, -0.00004518,-0.00021316,0.00021476,-0.00028921,0.00006899,0.00006739,0 .00124970,-0.00049976,0.00098317,0.01248092,-0.00142299,0.00371207,0.0 0095661,0.00182688,-0.00141897,0.00014225,0.00013775,0.00037486,-0.000 25059,0.00012653,-0.00010893,-0.00061672,-0.00035936,0.00019180,-0.083 01808,-0.00110957,-0.07692237,0.01090454,0.00051037,0.00316151,0.09033 299,-0.00128731,0.08089904,0.00011954,-0.00005347,-0.00022836,0.000234 39,0.00018062,0.00010826,0.00041847,0.00002894,0.00099998,-0.00271736, -0.00318482,0.00016596,-0.00142511,0.00150383,0.01731845,0.00069904,0. 00048760,0.00129837,-0.00032015,-0.00037886,-0.00047551,-0.00008596,0. 00001691,0.00002708,0.00052688,0.00034735,-0.00063911,-0.04927763,0.00 043792,-0.00148086,-0.00048073,-0.00007618,0.01539459,0.00271929,-0.00 175287,-0.03192367,0.04923327,0.00024755,-0.00010072,-0.00005769,0.000 27281,0.00005519,0.00008612,0.00007852,0.00057750,0.00174853,-0.003132 83,-0.00453353,0.00044168,0.00000597,0.00096495,0.02803610,0.00099442, 0.00079191,0.00047582,-0.00033948,0.00013401,-0.00049937,-0.00008474,0 .00001039,-0.00018835,0.00085200,0.00100028,-0.00028439,0.00060417,-0. 04916563,-0.01160211,-0.00133535,-0.00013253,-0.02901040,0.00025018,-0 .00105746,0.00048650,0.00224087,0.05163449,0.00016689,0.00021951,0.000 36244,-0.00023056,-0.00012501,0.00001170,-0.00049458,-0.00048491,-0.00 076799,0.00114864,0.00276579,0.00066302,-0.00039930,-0.00120336,-0.011 83424,-0.00099583,-0.00085672,0.00013412,0.00063666,0.00013559,0.00077 815,0.00003620,0.00005230,-0.00001841,-0.00024111,0.00035895,0.0005519 0,-0.00039636,-0.01042795,-0.31175478,-0.00035344,-0.00046001,-0.00807 512,0.00029915,-0.00072738,-0.00906613,0.00030974,0.01023618,0.3387816 3,-0.00004574,0.00000373,0.00003477,0.00159874,0.00001402,0.00000347,0 .00780457,-0.01636067,-0.00554210,-0.07156811,0.08403414,0.03989986,0. 00120891,0.00167010,0.00115924,0.00065360,-0.00031916,0.00015028,0.000 15002,-0.00009004,0.00001276,0.00024739,0.00002908,-0.00010374,0.00081 850,-0.00009058,0.00032279,-0.00038823,0.00057064,-0.00039189,0.000124 74,-0.00036138,0.00023795,-0.00002807,0.00009766,0.00001986,0.00012554 ,-0.00021584,-0.00014728,0.08166177,-0.00024343,0.00005599,0.00004086, 0.00131155,0.00028387,-0.00023984,0.00903065,-0.02213250,-0.00869035,0 .07857297,-0.25428081,-0.08348176,-0.00000514,0.00013905,0.00049585,0. 00018538,-0.00019305,0.00003356,-0.00019821,0.00016576,-0.00001944,-0. 00048275,0.00023494,-0.00023027,-0.00044883,0.00087584,0.00035075,-0.0 0051825,0.00119898,0.00046434,0.00042718,0.00037529,-0.00038649,-0.000 03375,0.00004190,-0.00001697,-0.00005294,0.00014339,-0.00007173,-0.081 47368,0.27109140,-0.00006181,0.00012455,-0.00012720,-0.00030404,-0.000 32624,0.00012780,-0.00377057,0.01255114,0.00495592,0.03642984,-0.08183 767,-0.08262122,0.01320869,-0.02935461,-0.01279689,0.00146154,-0.00056 678,0.00132522,-0.00002630,0.00046198,0.00021986,-0.00089360,0.0006089 8,-0.00001041,-0.00025824,0.00016791,-0.00674635,-0.00031767,-0.001635 90,0.00159025,-0.00010237,0.00120853,-0.00005668,0.00011894,0.00016792 ,-0.00010401,-0.00033607,0.00024886,0.00029591,-0.03579643,0.08880123, 0.09293240,-0.00007110,0.00052368,0.00037019,0.00132174,-0.00579588,0. 00439224,-0.03361679,0.00064714,-0.01172173,-0.06056019,0.00822911,-0. 01026212,-0.01796650,0.00139658,-0.00851458,0.00459620,-0.00007237,-0. 00341513,-0.00148167,-0.00022672,-0.00047919,0.00024463,0.00006550,0.0 0025487,0.00123346,-0.00061865,0.00039725,0.00021174,-0.00088525,0.001 05328,-0.00004562,-0.00004748,0.00007552,0.00105949,0.00087443,-0.0007 1235,0.00044808,-0.00009180,0.00027811,-0.02094341,-0.00179464,-0.0101 4783,0.12495380,0.00006793,-0.00011917,0.00024524,-0.00080589,-0.00152 459,0.00160892,-0.01739912,0.00093990,-0.00651082,0.00710860,-0.026747 16,0.00163069,-0.00001224,-0.00054909,0.00009091,-0.00022220,0.0006208 9,0.00046842,0.00022295,0.00025211,-0.00000604,-0.00042491,0.00012555, -0.00016832,-0.00072292,0.00050476,0.00035267,0.00016133,-0.00034882,0 .00205680,-0.00001156,0.00002723,-0.00016141,0.00126623,-0.00047712,0. 00131685,0.00048738,0.00011236,0.00020103,0.01448047,0.00288916,0.0072 3411,-0.00279668,0.02250872,0.00055458,0.00045138,-0.00014236,0.000768 06,-0.00008568,0.00136100,0.00001122,-0.00064370,0.00035907,-0.0111574 1,0.00243486,-0.02814915,-0.02774049,0.00243703,-0.01026267,0.00318630 ,0.00060839,-0.00509991,-0.00192384,-0.00016911,-0.00049170,-0.0001748 1,0.00015831,-0.00002520,0.00019965,0.00018167,0.00129182,-0.00038018, 0.00074055,-0.00211828,-0.00036388,0.00022275,-0.00004246,-0.00160440, 0.00090359,-0.00253878,-0.00060274,-0.00014178,-0.00009080,-0.00121791 ,0.00047345,0.00050713,0.04001604,-0.00721814,0.04399405,0.00126115,0. 00048748,0.00156950,-0.01715569,0.02747336,0.00783176,-0.10002523,0.10 194470,0.03099636,0.00620998,-0.01797248,-0.00502381,0.00019238,0.0002 6925,-0.00071961,-0.00010105,-0.00007478,-0.00027794,0.00005844,0.0000 6730,-0.00004658,-0.00007986,-0.00014633,0.00009761,0.00007274,0.00023 197,0.00006374,0.00002874,-0.00011922,-0.00012322,-0.00007011,0.000084 30,0.00002821,-0.00002487,0.00000646,0.00000597,-0.00003497,0.00006504 ,0.00002062,-0.00145778,-0.00333445,0.00174331,0.00156571,-0.00052159, 0.00014772,0.11390691,-0.00016265,0.00002082,-0.00009233,-0.00032675,0 .00142981,0.00035747,0.09869577,-0.23414857,-0.05601361,0.01158195,-0. 02651107,-0.00700547,0.00065008,0.00051638,-0.00163699,-0.00005019,0.0 0000330,0.00019967,0.00004925,-0.00001122,0.00004210,-0.00011818,0.000 09934,-0.00014472,-0.00032012,0.00052857,0.00110015,-0.00032137,0.0002 3484,0.00018309,0.00005224,0.00029231,-0.00012336,-0.00000075,-0.00000 620,0.00001452,-0.00006767,0.00001724,0.00007381,-0.00315043,-0.003029 58,0.00261858,0.00022239,0.00140011,-0.00001122,-0.10687155,0.25763401 ,-0.00022585,0.00115250,0.00102223,-0.00583875,0.01040196,0.00250109,0 .03114959,-0.05672724,-0.07013245,-0.00595605,0.01148224,0.00337881,-0 .00079389,0.00063825,0.00093462,0.00008688,0.00003881,-0.00014863,-0.0 0001388,-0.00000215,-0.00003972,0.00006406,-0.00017245,-0.00002773,0.0 0030467,-0.00001385,-0.00009120,0.00010602,0.00009254,0.00000230,0.000 03973,-0.00011749,-0.00006715,-0.00003783,-0.00001029,0.00001412,-0.00 000275,-0.00006950,-0.00001520,0.00126846,0.00198976,-0.00019717,-0.00 011841,-0.00019457,-0.00013827,-0.03336264,0.06055797,0.07044538,-0.00 664521,0.00024411,-0.00050682,0.00062133,-0.00163873,-0.03324833,-0.04 736656,0.00164635,0.00155681,-0.00202275,0.00095986,0.01926225,-0.0017 7577,-0.00338270,0.00027541,-0.00049233,-0.00035376,0.00018441,0.00017 028,0.00008262,0.00002634,0.00008852,0.00007433,0.00000611,0.00003349, -0.00004684,-0.00046079,0.00055022,0.00008598,0.00121236,-0.00002024,- 0.00009793,0.00000201,0.00002224,0.00007574,0.00000492,-0.00020175,-0. 00037619,0.00023156,0.00015873,0.00024916,-0.00088526,0.00072272,0.000 26000,0.00054023,-0.00044531,0.00040574,0.01494559,0.05402669,-0.00037 225,0.00046417,-0.00012196,0.00089595,-0.00072729,0.00049615,0.0012945 9,-0.05169960,-0.01730497,-0.00131049,0.00047208,0.02960722,-0.0030362 9,-0.00417288,-0.00031868,-0.00033935,-0.00004706,-0.00032935,0.000087 43,0.00002952,0.00000873,0.00008183,-0.00000121,-0.00000173,-0.0002111 0,0.00024323,0.00024061,0.00014273,0.00058782,0.00160021,0.00007046,-0 .00000036,-0.00007502,0.00000831,0.00002887,-0.00001211,-0.00024495,-0 .00047945,0.00029387,0.00068081,0.00108412,-0.00024920,0.00060193,0.00 012758,-0.00017529,0.00012205,-0.00088423,-0.02871009,0.00189724,0.054 17204,-0.00278721,0.00009371,0.00100138,0.00005339,-0.00074089,-0.0093 6050,0.00433094,-0.01439166,-0.31261512,-0.00044651,-0.00094553,-0.012 65147,0.00145737,0.00253711,0.00105807,0.00014042,-0.00030837,0.000608 28,0.00001741,-0.00000902,-0.00004514,-0.00003698,0.00006961,-0.000042 27,-0.00004500,-0.00004915,0.00025829,-0.00040815,-0.00043407,-0.00057 452,0.00000029,0.00007682,-0.00001203,0.00010425,0.00003858,-0.0000014 3,0.00017281,0.00022200,-0.00008928,-0.00021654,0.00027893,0.00068189, -0.00009340,-0.00048696,0.00128079,0.00027164,-0.00082728,-0.00775382, -0.00234987,0.01466226,0.33772853,0.00031950,-0.00094824,-0.00045373,- 0.10791059,0.09646436,0.04051089,-0.01723021,0.02667774,0.01000707,0.0 0073779,0.00219839,0.00017561,-0.00014973,-0.00024379,-0.00001980,-0.0 0027615,0.00060538,0.00002373,0.00006715,-0.00023881,-0.00005551,0.000 00365,-0.00034128,0.00027921,0.00013061,-0.00005904,-0.00017119,0.0000 0147,0.00004732,0.00009513,-0.00000360,-0.00005740,0.00000810,0.000019 05,-0.00000057,-0.00002041,-0.00000910,-0.00003409,0.00002217,-0.00019 538,-0.00108968,0.00002447,0.00030641,-0.00050995,-0.00008706,-0.00558 606,-0.00066179,-0.00243669,0.00135510,-0.00031793,-0.00013259,0.11822 583,-0.00036021,-0.00084088,-0.00047825,0.09651516,-0.21645033,-0.0653 6464,0.00010311,0.00013890,0.00079715,-0.00074781,0.00047118,0.0002230 5,-0.00003896,0.00011996,-0.00001107,-0.00032372,0.00075651,0.00051396 ,-0.00003343,0.00022480,-0.00007801,0.00033867,0.00054115,-0.00014895, -0.00004816,-0.00011600,0.00003001,0.00003929,-0.00004487,-0.00001421, -0.00000100,0.00001798,0.00000161,0.00001587,0.00001044,0.00000095,0.0 0000084,0.00001163,-0.00001350,0.00025994,0.00050849,-0.00021771,0.000 17604,0.00011708,0.00004604,-0.00033061,0.00130711,0.00032870,0.000373 10,0.00022110,0.00044106,-0.10810216,0.23322776,0.01681196,-0.02935405 ,-0.01350061,0.04058013,-0.06502688,-0.07574189,-0.00684714,0.01149057 ,0.00384528,0.00047504,0.00001429,-0.00002391,0.00000864,0.00017781,-0 .00015318,-0.00021587,-0.00167503,0.00170264,-0.00047398,0.00019827,0. 00030347,0.00002945,0.00119389,-0.00001881,-0.00020452,0.00002585,-0.0 0002151,0.00008519,-0.00001236,0.00007463,0.00001151,0.00004125,-0.000 00004,0.00002691,0.00003594,-0.00001846,-0.00000274,-0.00000936,0.0000 2664,0.00012559,-0.00010883,0.00008404,0.00014681,-0.00003574,-0.00002 357,-0.00305263,-0.00032912,-0.00010177,0.00058853,0.00038793,0.000547 56,-0.04156674,0.07318329,0.08472643,0.00014565,0.00136216,0.00022008, -0.10898004,-0.10001309,0.04467607,-0.01752917,-0.02669366,0.01118067, -0.00331962,0.00253754,-0.00309853,0.00022163,0.00020892,-0.00052669,0 .00063610,0.00027017,-0.00009749,0.00028744,-0.00014327,-0.00015564,-0 .00003737,-0.00031849,0.00004148,-0.00003470,0.00001334,0.00005681,0.0 0010240,0.00004588,0.00013707,0.00000255,-0.00002078,-0.00001746,0.000 05675,0.00005233,-0.00005605,-0.00000541,-0.00004922,0.00007901,0.0001 6304,-0.00016465,-0.00009579,-0.00202253,-0.00076947,-0.00009198,0.001 14176,0.00038237,0.00072197,0.00121871,0.00007305,-0.00022079,0.008561 50,0.01300712,-0.00635029,0.11910052,0.00169643,0.00144388,-0.00144888 ,-0.10062867,-0.21713219,0.07242079,0.00167678,0.00096773,-0.00083311, 0.00028217,0.00089349,-0.00012606,0.00016134,0.00004032,-0.00017099,0. 00033324,0.00095982,0.00026228,-0.00029623,0.00011506,-0.00004007,0.00 007751,0.00047480,-0.00021436,-0.00003015,-0.00001980,0.00002489,0.000 00486,-0.00000687,-0.00001931,0.00000519,0.00000445,-0.00000390,-0.000 01396,-0.00000338,-0.00000594,0.00000263,0.00000630,0.00000808,0.00014 386,0.00044723,-0.00008723,-0.00010787,0.00005490,0.00009707,-0.000308 22,0.00077572,-0.00019532,-0.00033202,-0.00003434,-0.00035994,-0.01293 428,-0.02183954,0.00923277,0.10997188,0.23207710,0.01719844,0.02850818 ,-0.01127726,0.04444579,0.07168209,-0.07989920,-0.00667289,-0.01124479 ,0.00438107,-0.00154099,0.00057690,-0.00066193,-0.00061063,-0.00018368 ,-0.00021175,-0.00126377,-0.00224681,-0.00711512,0.00137679,0.00174749 ,-0.00085396,-0.00026675,-0.00001562,0.00016028,0.00007592,-0.00001156 ,0.00003938,0.00017825,-0.00006127,0.00024049,-0.00002373,0.00000808,- 0.00001818,0.00011064,0.00009901,-0.00001872,-0.00008512,-0.00006431,0 .00009883,0.00016149,0.00023533,-0.00010225,-0.00114316,-0.00025851,0. 00005850,0.00059584,0.00024196,0.00027268,0.00061960,-0.00033601,0.000 42348,-0.00597142,-0.00875809,0.00388881,-0.04685752,-0.07942623,0.087 97697,-0.09194734,0.08594460,0.03082979,-0.00112252,0.00059227,0.00063 504,0.00063437,-0.00084715,-0.00048943,-0.00015613,-0.00018127,-0.0000 3717,0.00150791,-0.00053600,-0.00034067,0.00692940,-0.01668836,-0.0061 0303,0.00060928,0.00087521,-0.00034101,-0.00127329,-0.00337351,0.00108 360,-0.00010694,0.00021904,0.00017052,0.00008475,-0.00015867,0.0001222 4,-0.00011065,0.00014153,0.00002746,-0.00001839,0.00010636,0.00001356, 0.00000535,0.00000048,-0.00001291,-0.00006085,0.00009396,0.00008181,0. 00008019,0.00007822,0.00001982,0.00033717,0.00009675,-0.00004460,0.000 04070,-0.00002923,0.00007843,0.00108262,-0.00048796,0.00026151,-0.0000 4523,0.00006141,0.00024166,0.09569096,0.08539727,-0.23312772,-0.070124 04,0.00002294,0.00053670,0.00012715,0.00006198,-0.00005886,0.00023508, -0.00001753,0.00005024,0.00019177,0.00167648,0.00038545,-0.00036909,0. 01045556,-0.02456912,-0.00776891,0.00020407,0.00096875,0.00036780,-0.0 0358428,-0.00321560,0.00222675,-0.00120565,0.00052316,-0.00012969,-0.0 0030155,0.00025222,0.00019743,0.00012706,0.00032886,0.00000701,-0.0001 1094,0.00004131,0.00002921,0.00004416,-0.00003455,0.00000106,0.0000824 9,0.00009240,0.00014836,-0.00020334,0.00002289,-0.00013832,-0.00057257 ,0.00014123,-0.00031161,-0.00022110,0.00021794,0.00000788,0.00000622,0 .00137583,0.00044762,-0.00007872,0.00082108,-0.00049709,-0.09295940,0. 25629589,0.03046867,-0.06983613,-0.07536214,0.01479450,-0.03055959,-0. 01358589,0.00133205,-0.00078274,0.00163686,0.00003007,0.00014056,-0.00 021797,-0.00035372,-0.00054708,0.00008114,-0.00540764,0.01224406,0.003 87345,-0.00066780,-0.00026690,0.00058109,0.00196731,0.00246741,-0.0000 6296,-0.00002369,-0.00020517,0.00007729,-0.00012218,0.00006610,-0.0000 1232,0.00001476,-0.00005393,-0.00004290,0.00002112,-0.00005494,-0.0000 1303,0.00000370,0.00001287,-0.00002132,0.00008313,0.00015612,-0.000021 59,-0.00014266,-0.00002371,0.00004305,-0.00097787,0.00059344,-0.000025 62,0.00011345,0.00051464,0.00028399,-0.00051083,0.00001294,-0.00706304 ,0.00015023,0.00041311,0.00144874,-0.03674602,0.07525105,0.08453943,-0 .27585847,0.01309889,-0.08368368,0.00216688,0.00017574,0.00097094,0.00 123866,0.00005938,-0.00010479,0.00044267,0.00007428,0.00070535,0.00025 042,-0.00356685,0.00231220,-0.01627151,0.00161715,-0.00575533,0.000239 33,0.00029989,0.00047478,0.00097547,-0.00025457,-0.00023818,0.00046808 ,0.00004587,0.00012792,-0.00097664,0.00029322,-0.00088976,-0.00000214, -0.00010998,-0.00000918,-0.00023693,-0.00038921,0.00016758,0.00002832, 0.00004755,0.00004263,-0.00002797,-0.00003045,-0.00007262,-0.00003637, 0.00006342,-0.00009893,0.00020598,-0.00008509,0.00014436,-0.00003882,- 0.00009481,0.00011010,0.00055013,-0.00035513,-0.00043738,0.00033602,0. 00023410,-0.00056844,-0.01216137,0.00117685,-0.00402657,0.29870824,0.0 1401294,-0.05091812,0.00403784,-0.00019519,-0.00087196,-0.00098505,-0. 00000435,0.00045438,0.00039366,0.00019154,-0.00006613,0.00074621,-0.00 104712,-0.00421008,0.00245731,-0.02645169,0.00090521,-0.00992858,0.000 72121,0.00089092,-0.00001069,0.00055882,0.00097248,-0.00070005,-0.0002 2799,0.00026591,0.00011397,-0.00147357,0.00042463,-0.00069085,0.000079 21,-0.00001551,-0.00005487,-0.00030781,-0.00047517,0.00020582,0.000032 71,0.00004424,0.00002440,-0.00000515,0.00000814,-0.00006679,-0.0000961 3,0.00006270,-0.00017185,-0.00050012,0.00019006,-0.00015816,0.00009503 ,0.00039795,0.00012490,-0.00046038,0.00024170,0.00012188,0.00032658,-0 .00004574,0.00000495,0.02705171,-0.00104810,0.01045790,-0.01230026,0.0 5279248,-0.08312648,0.00364411,-0.07941170,-0.03330705,0.00198022,-0.0 1165490,0.00230590,-0.00043073,-0.00704589,0.00075113,0.00067275,-0.00 052085,0.00100738,0.00238567,-0.00073478,0.01273450,-0.00146950,0.0045 2333,-0.00007954,-0.00068019,0.00040274,-0.00052466,-0.00036382,0.0002 7068,-0.00036053,0.00003907,-0.00011963,0.00066179,0.00004186,0.000618 57,-0.00000210,0.00005132,-0.00001280,0.00020294,0.00023172,-0.0001105 7,-0.00002201,-0.00006738,0.00002894,-0.00006378,-0.00007449,0.0000633 6,-0.00023376,-0.00014141,0.00022774,0.00021200,0.00020134,0.00016751, -0.00211850,-0.00017722,-0.00072668,0.00027957,-0.00049431,0.00146729, 0.00030482,0.00047236,0.00116912,0.01054939,0.00010055,0.00386374,0.09 082901,-0.00592194,0.08753480\\0.00000078,-0.00001344,-0.00000447,0.00 003031,-0.00000896,0.00002164,-0.00000094,0.00000487,-0.00000745,-0.00 007507,0.00001214,0.00000029,-0.00001079,-0.00000371,-0.00003269,0.000 05673,-0.00000328,0.00001481,-0.00000691,0.00000293,-0.00000675,-0.000 00152,0.00000406,-0.00000013,0.00000101,-0.00000539,-0.00001013,0.0000 0121,0.,0.00000261,-0.00000239,0.00000085,-0.00000540,-0.00000448,-0.0 0000621,0.00000043,-0.00000394,-0.00000170,0.00000425,0.00003543,0.000 00859,0.00001755,-0.00001495,0.00000206,0.00000032,0.00000033,-0.00001 192,0.00000481,0.00000219,0.00000414,-0.00001144,-0.00000217,0.0000051 2,0.00000563,-0.00000756,0.00000328,0.00000142,0.00000120,0.00000244,0 .00000156,0.00000155,0.00000414,0.00000313\\\@ The archive entry for this job was punched. THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 25 minutes 48.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 23.9 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 10:57:51 2020.