Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/510023/Gau-24620.inp" -scrdir="/scratch/webmo-13362/510023/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24621. 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 S,S-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 Br 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 C 5 B9 6 A8 1 D7 0 H 10 B10 5 A9 6 D8 0 H 10 B11 5 A10 6 D9 0 H 10 B12 5 A11 6 D10 0 H 4 B13 3 A12 2 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 2 A14 1 D13 0 H 3 B16 2 A15 1 D14 0 H 2 B17 1 A16 6 D15 0 H 2 B18 1 A17 6 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.53762 B2 1.53375 B3 1.53396 B4 1.54703 B5 1.52969 B6 1.84334 B7 1.09544 B8 1.10007 B9 1.5329 B10 1.0961 B11 1.09315 B12 1.09777 B13 1.10079 B14 1.09745 B15 1.09962 B16 1.0972 B17 1.09981 B18 1.0969 B19 1.09785 B20 1.09528 A1 110.99544 A2 110.89202 A3 113.14452 A4 110.96722 A5 108.45005 A6 110.24115 A7 107.19339 A8 113.27258 A9 110.35842 A10 111.6307 A11 110.9223 A12 109.32995 A13 110.43606 A14 109.31453 A15 110.43416 A16 109.52852 A17 109.47127 A18 109.71241 A19 110.82972 D1 54.94748 D2 -55.6827 D3 -55.28668 D4 179.96531 D5 -66.77827 D6 61.9103 D7 -178.16371 D8 178.91678 D9 -60.75704 D10 59.71399 D11 65.77553 D12 -177.69094 D13 -65.783 D14 177.25973 D15 65.66322 D16 -177.9057 D17 64.81593 D18 -177.29176 1 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5376 estimate D2E/DX2 ! ! R2 R(1,6) 1.5297 estimate D2E/DX2 ! ! R3 R(1,20) 1.0979 estimate D2E/DX2 ! ! R4 R(1,21) 1.0953 estimate D2E/DX2 ! ! R5 R(2,3) 1.5338 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) 1.534 estimate D2E/DX2 ! ! R9 R(3,16) 1.0996 estimate D2E/DX2 ! ! R10 R(3,17) 1.0972 estimate D2E/DX2 ! ! R11 R(4,5) 1.547 estimate D2E/DX2 ! ! R12 R(4,14) 1.1008 estimate D2E/DX2 ! ! R13 R(4,15) 1.0974 estimate D2E/DX2 ! ! R14 R(5,6) 1.5366 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) 1.8433 estimate D2E/DX2 ! ! R18 R(6,8) 1.0954 estimate D2E/DX2 ! ! R19 R(10,11) 1.0961 estimate D2E/DX2 ! ! R20 R(10,12) 1.0932 estimate D2E/DX2 ! ! R21 R(10,13) 1.0978 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.9672 estimate D2E/DX2 ! ! A2 A(2,1,20) 109.7124 estimate D2E/DX2 ! ! A3 A(2,1,21) 110.8297 estimate D2E/DX2 ! ! A4 A(6,1,20) 108.6749 estimate D2E/DX2 ! ! A5 A(6,1,21) 109.5915 estimate D2E/DX2 ! ! A6 A(20,1,21) 106.9581 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.9954 estimate D2E/DX2 ! ! A8 A(1,2,18) 109.5285 estimate D2E/DX2 ! ! A9 A(1,2,19) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,18) 109.4361 estimate D2E/DX2 ! ! A11 A(3,2,19) 110.7964 estimate D2E/DX2 ! ! A12 A(18,2,19) 106.5049 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.892 estimate D2E/DX2 ! ! A14 A(2,3,16) 109.3145 estimate D2E/DX2 ! ! A15 A(2,3,17) 110.4342 estimate D2E/DX2 ! ! A16 A(4,3,16) 109.4257 estimate D2E/DX2 ! ! A17 A(4,3,17) 110.088 estimate D2E/DX2 ! ! A18 A(16,3,17) 106.5836 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.1445 estimate D2E/DX2 ! ! A20 A(3,4,14) 109.33 estimate D2E/DX2 ! ! A21 A(3,4,15) 110.4361 estimate D2E/DX2 ! ! A22 A(5,4,14) 108.8275 estimate D2E/DX2 ! ! A23 A(5,4,15) 108.6308 estimate D2E/DX2 ! ! A24 A(14,4,15) 106.2264 estimate D2E/DX2 ! ! A25 A(4,5,6) 108.7193 estimate D2E/DX2 ! ! A26 A(4,5,9) 108.0503 estimate D2E/DX2 ! ! A27 A(4,5,10) 110.6978 estimate D2E/DX2 ! ! A28 A(6,5,9) 107.1934 estimate D2E/DX2 ! ! A29 A(6,5,10) 113.2726 estimate D2E/DX2 ! ! A30 A(9,5,10) 108.7245 estimate D2E/DX2 ! ! A31 A(1,6,5) 113.1135 estimate D2E/DX2 ! ! A32 A(1,6,7) 108.45 estimate D2E/DX2 ! ! A33 A(1,6,8) 110.2411 estimate D2E/DX2 ! ! A34 A(5,6,7) 111.0252 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.6202 estimate D2E/DX2 ! ! A36 A(7,6,8) 104.0004 estimate D2E/DX2 ! ! A37 A(5,10,11) 110.3584 estimate D2E/DX2 ! ! A38 A(5,10,12) 111.6307 estimate D2E/DX2 ! ! A39 A(5,10,13) 110.9223 estimate D2E/DX2 ! ! A40 A(11,10,12) 108.1681 estimate D2E/DX2 ! ! A41 A(11,10,13) 107.6398 estimate D2E/DX2 ! ! A42 A(12,10,13) 107.9794 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.2867 estimate D2E/DX2 ! ! D2 D(6,1,2,18) 65.6632 estimate D2E/DX2 ! ! D3 D(6,1,2,19) -177.9057 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 64.8159 estimate D2E/DX2 ! ! D5 D(20,1,2,18) -174.2342 estimate D2E/DX2 ! ! D6 D(20,1,2,19) -57.8031 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -177.2918 estimate D2E/DX2 ! ! D8 D(21,1,2,18) -56.3419 estimate D2E/DX2 ! ! D9 D(21,1,2,19) 60.0892 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 56.3493 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 179.9653 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -66.7783 estimate D2E/DX2 ! ! D13 D(20,1,6,5) -64.3687 estimate D2E/DX2 ! ! D14 D(20,1,6,7) 59.2473 estimate D2E/DX2 ! ! D15 D(20,1,6,8) 172.5037 estimate D2E/DX2 ! ! D16 D(21,1,6,5) 179.0736 estimate D2E/DX2 ! ! D17 D(21,1,6,7) -57.3103 estimate D2E/DX2 ! ! D18 D(21,1,6,8) 55.9461 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 54.9475 estimate D2E/DX2 ! ! D20 D(1,2,3,16) -65.783 estimate D2E/DX2 ! ! D21 D(1,2,3,17) 177.2597 estimate D2E/DX2 ! ! D22 D(18,2,3,4) -66.0569 estimate D2E/DX2 ! ! D23 D(18,2,3,16) 173.2126 estimate D2E/DX2 ! ! D24 D(18,2,3,17) 56.2554 estimate D2E/DX2 ! ! D25 D(19,2,3,4) 176.796 estimate D2E/DX2 ! ! D26 D(19,2,3,16) 56.0655 estimate D2E/DX2 ! ! D27 D(19,2,3,17) -60.8918 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -55.6827 estimate D2E/DX2 ! ! D29 D(2,3,4,14) 65.7755 estimate D2E/DX2 ! ! D30 D(2,3,4,15) -177.6909 estimate D2E/DX2 ! ! D31 D(16,3,4,5) 64.9819 estimate D2E/DX2 ! ! D32 D(16,3,4,14) -173.5599 estimate D2E/DX2 ! ! D33 D(16,3,4,15) -57.0263 estimate D2E/DX2 ! ! D34 D(17,3,4,5) -178.1962 estimate D2E/DX2 ! ! D35 D(17,3,4,14) -56.738 estimate D2E/DX2 ! ! D36 D(17,3,4,15) 59.7955 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 54.3715 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -61.649 estimate D2E/DX2 ! ! D39 D(3,4,5,10) 179.4001 estimate D2E/DX2 ! ! D40 D(14,4,5,6) -67.3692 estimate D2E/DX2 ! ! D41 D(14,4,5,9) 176.6103 estimate D2E/DX2 ! ! D42 D(14,4,5,10) 57.6594 estimate D2E/DX2 ! ! D43 D(15,4,5,6) 177.3848 estimate D2E/DX2 ! ! D44 D(15,4,5,9) 61.3642 estimate D2E/DX2 ! ! D45 D(15,4,5,10) -57.5867 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -54.6611 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -176.8489 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 68.8092 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 61.9103 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -60.2775 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -174.6193 estimate D2E/DX2 ! ! D52 D(10,5,6,1) -178.1637 estimate D2E/DX2 ! ! D53 D(10,5,6,7) 59.6485 estimate D2E/DX2 ! ! D54 D(10,5,6,8) -54.6933 estimate D2E/DX2 ! ! D55 D(4,5,10,11) 56.5075 estimate D2E/DX2 ! ! D56 D(4,5,10,12) 176.8337 estimate D2E/DX2 ! ! D57 D(4,5,10,13) -62.6953 estimate D2E/DX2 ! ! D58 D(6,5,10,11) 178.9168 estimate D2E/DX2 ! ! D59 D(6,5,10,12) -60.757 estimate D2E/DX2 ! ! D60 D(6,5,10,13) 59.714 estimate D2E/DX2 ! ! D61 D(9,5,10,11) -62.0349 estimate D2E/DX2 ! ! D62 D(9,5,10,12) 58.2913 estimate D2E/DX2 ! ! D63 D(9,5,10,13) 178.7623 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 1.537618 3 6 0 1.431924 0.000000 2.087151 4 6 0 2.237531 1.173181 1.514717 5 6 0 2.260823 1.197575 -0.031950 6 6 0 0.813435 1.174167 -0.547376 7 35 0 0.768203 1.107016 -2.388940 8 1 0 0.321138 2.122154 -0.304578 9 1 0 2.745002 0.273203 -0.380179 10 6 0 3.066327 2.397565 -0.542810 11 1 0 4.082349 2.377545 -0.132029 12 1 0 3.139606 2.398801 -1.633503 13 1 0 2.600966 3.342442 -0.233387 14 1 0 1.810576 2.120318 1.878557 15 1 0 3.271774 1.142479 1.880490 16 1 0 1.923997 -0.946410 1.820054 17 1 0 1.421597 0.049155 3.183198 18 1 0 -0.533080 0.888954 1.905256 19 1 0 -0.557466 -0.871049 1.903250 20 1 0 0.439789 -0.935273 -0.370304 21 1 0 -1.022547 0.048370 -0.389471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537618 0.000000 3 C 2.531127 1.533751 0.000000 4 C 2.945720 2.526544 1.533961 0.000000 5 C 2.558618 3.001507 2.571351 1.547034 0.000000 6 C 1.529695 2.527359 2.949903 2.506049 1.536601 7 Br 2.742746 4.151322 4.658476 4.171551 2.791329 8 H 2.167818 2.828489 3.384930 2.807658 2.165998 9 H 2.784638 3.359705 2.808297 2.158267 1.100071 10 C 3.930054 4.413486 3.916157 2.533661 1.532903 11 H 4.726069 5.010590 4.195502 2.750567 2.172626 12 H 4.275477 5.066298 4.744859 3.496737 2.186361 13 H 4.241628 4.590577 4.233612 2.809563 2.180992 14 H 3.361980 2.808945 2.163940 1.100790 2.168920 15 H 3.942842 3.482430 2.175549 1.097447 2.163905 16 H 2.812481 2.162689 1.099622 2.164301 2.853076 17 H 3.486561 2.175153 1.097197 2.170948 3.515728 18 H 2.168967 1.099806 2.164386 2.812400 3.413782 19 H 2.166069 1.096896 2.179500 3.484515 3.995867 20 H 1.097850 2.169865 2.810366 3.351233 2.824835 21 H 1.095276 2.182112 3.487180 3.939447 3.497000 6 7 8 9 10 6 C 0.000000 7 Br 1.843342 0.000000 8 H 1.095439 2.361130 0.000000 9 H 2.137905 2.939064 3.049500 0.000000 10 C 2.563639 3.217932 2.769236 2.154673 0.000000 11 H 3.508052 4.206121 3.773818 2.505660 1.096103 12 H 2.844375 2.804094 3.128312 2.498940 1.093153 13 H 2.827591 3.605906 2.586849 3.076121 1.097768 14 H 2.788305 4.508309 2.642821 3.063801 2.741677 15 H 3.455281 4.949460 3.800070 2.478660 2.736756 16 H 3.366737 4.823696 4.061933 2.646229 4.250907 17 H 3.943691 5.709178 4.203917 3.807789 4.701415 18 H 2.812447 4.492328 2.670925 4.043289 4.607024 19 H 3.473881 4.908465 3.821742 4.174884 5.458839 20 H 2.149582 2.890276 3.060435 2.602791 4.246914 21 H 2.159441 2.885376 2.472505 3.774262 4.718169 11 12 13 14 15 11 H 0.000000 12 H 1.773031 0.000000 13 H 1.770817 1.772263 0.000000 14 H 3.044598 3.765427 2.564881 0.000000 15 H 2.496528 3.734161 3.123827 1.758201 0.000000 16 H 4.417894 4.959354 4.803036 3.069382 2.486687 17 H 4.846827 5.627877 4.889755 2.478530 2.513078 18 H 5.260097 5.318936 4.518367 2.647582 3.813371 19 H 6.018605 6.071975 5.682818 3.815299 4.326418 20 H 4.929481 4.472218 4.794610 4.033989 4.171722 21 H 5.617054 4.939196 4.899502 4.178936 4.979055 16 17 18 19 20 16 H 0.000000 17 H 1.761169 0.000000 18 H 3.068069 2.481766 0.000000 19 H 2.484001 2.530165 1.760173 0.000000 20 H 2.645877 3.815812 3.074485 2.483483 0.000000 21 H 3.814932 4.328719 2.492375 2.513603 1.762483 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 0.598356 -1.498956 -0.039725 2 6 0 2.099541 -1.482749 0.292614 3 6 0 2.792148 -0.275763 -0.352268 4 6 0 2.101791 1.032486 0.053845 5 6 0 0.589750 1.048999 -0.272921 6 6 0 -0.066868 -0.183339 0.368435 7 35 0 -1.857175 -0.277238 -0.060394 8 1 0 -0.060698 -0.077824 1.458764 9 1 0 0.475349 0.948416 -1.362394 10 6 0 -0.045514 2.372401 0.168481 11 1 0 0.470032 3.218142 -0.300961 12 1 0 -1.102607 2.423049 -0.105330 13 1 0 0.029219 2.499521 1.256300 14 1 0 2.233416 1.193626 1.134793 15 1 0 2.577380 1.887224 -0.443777 16 1 0 2.761936 -0.380864 -1.446439 17 1 0 3.851911 -0.246123 -0.069661 18 1 0 2.234183 -1.442259 1.383396 19 1 0 2.558568 -2.420590 -0.043436 20 1 0 0.459601 -1.642942 -1.119211 21 1 0 0.097603 -2.334517 0.460987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3262623 0.9348694 0.7009627 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 634.2293743096 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) = -2846.29697471 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 0.79438 0.82037 Alpha virt. eigenvalues -- 0.82321 0.83360 0.85505 0.87745 0.88878 Alpha virt. eigenvalues -- 0.90154 0.90752 0.91257 0.92561 0.93202 Alpha virt. eigenvalues -- 0.94790 0.95287 0.95537 0.97557 0.99424 Alpha virt. eigenvalues -- 0.99779 1.09238 1.11773 1.18943 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 1.70917 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 4.22642 4.24231 Alpha virt. eigenvalues -- 4.33062 4.54674 4.54749 4.61766 8.66768 Alpha virt. eigenvalues -- 73.72111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077778 0.349125 -0.043537 -0.012706 -0.035637 0.368881 2 C 0.349125 5.030168 0.381300 -0.046031 -0.011930 -0.036818 3 C -0.043537 0.381300 4.997160 0.375761 -0.035115 -0.012448 4 C -0.012706 -0.046031 0.375761 5.056210 0.363646 -0.039019 5 C -0.035637 -0.011930 -0.035115 0.363646 4.952913 0.369672 6 C 0.368881 -0.036818 -0.012448 -0.039019 0.369672 5.021839 7 Br -0.067876 0.006407 0.000015 0.005943 -0.061805 0.258643 8 H -0.045859 -0.002034 -0.000559 -0.004186 -0.045551 0.363880 9 H -0.006082 -0.000538 -0.003267 -0.044452 0.371175 -0.051070 10 C 0.004616 0.000091 0.004178 -0.046659 0.377370 -0.044987 11 H -0.000119 -0.000005 0.000062 -0.003752 -0.030187 0.004821 12 H 0.000079 -0.000008 -0.000156 0.004635 -0.027645 -0.006149 13 H 0.000059 -0.000027 0.000051 -0.005860 -0.034764 -0.006519 14 H -0.000779 -0.004621 -0.040636 0.366619 -0.039774 -0.007642 15 H 0.000081 0.004845 -0.030872 0.365651 -0.032034 0.005013 16 H -0.004436 -0.040649 0.372400 -0.039780 -0.005020 -0.001118 17 H 0.004715 -0.032676 0.368462 -0.031182 0.004314 0.000203 18 H -0.039495 0.372065 -0.041003 -0.004467 -0.001002 -0.005357 19 H -0.030184 0.367704 -0.031453 0.004807 0.000154 0.004466 20 H 0.370694 -0.037477 -0.004514 -0.000598 -0.007555 -0.041175 21 H 0.370778 -0.030993 0.004607 -0.000016 0.004817 -0.034280 7 8 9 10 11 12 1 C -0.067876 -0.045859 -0.006082 0.004616 -0.000119 0.000079 2 C 0.006407 -0.002034 -0.000538 0.000091 -0.000005 -0.000008 3 C 0.000015 -0.000559 -0.003267 0.004178 0.000062 -0.000156 4 C 0.005943 -0.004186 -0.044452 -0.046659 -0.003752 0.004635 5 C -0.061805 -0.045551 0.371175 0.377370 -0.030187 -0.027645 6 C 0.258643 0.363880 -0.051070 -0.044987 0.004821 -0.006149 7 Br 35.066723 -0.057611 0.000953 -0.013880 0.000264 0.012689 8 H -0.057611 0.612022 0.007114 -0.006232 -0.000090 0.000059 9 H 0.000953 0.007114 0.624864 -0.043337 -0.003464 -0.002856 10 C -0.013880 -0.006232 -0.043337 5.123815 0.368754 0.369264 11 H 0.000264 -0.000090 -0.003464 0.368754 0.575784 -0.027711 12 H 0.012689 0.000059 -0.002856 0.369264 -0.027711 0.538603 13 H 0.000160 0.005662 0.005593 0.371444 -0.031287 -0.029279 14 H -0.000056 0.005087 0.006311 -0.004737 -0.000291 -0.000031 15 H -0.000192 -0.000116 -0.004981 -0.004109 0.004660 -0.000065 16 H -0.000064 0.000137 0.004739 0.000013 -0.000002 0.000002 17 H 0.000011 -0.000014 -0.000045 -0.000146 -0.000005 0.000002 18 H -0.000047 0.004502 0.000151 -0.000031 0.000000 0.000001 19 H -0.000213 -0.000076 -0.000024 0.000007 -0.000000 -0.000000 20 H 0.000489 0.006335 0.005747 -0.000024 0.000001 0.000002 21 H 0.000076 -0.005062 -0.000089 -0.000133 0.000002 -0.000001 13 14 15 16 17 18 1 C 0.000059 -0.000779 0.000081 -0.004436 0.004715 -0.039495 2 C -0.000027 -0.004621 0.004845 -0.040649 -0.032676 0.372065 3 C 0.000051 -0.040636 -0.030872 0.372400 0.368462 -0.041003 4 C -0.005860 0.366619 0.365651 -0.039780 -0.031182 -0.004467 5 C -0.034764 -0.039774 -0.032034 -0.005020 0.004314 -0.001002 6 C -0.006519 -0.007642 0.005013 -0.001118 0.000203 -0.005357 7 Br 0.000160 -0.000056 -0.000192 -0.000064 0.000011 -0.000047 8 H 0.005662 0.005087 -0.000116 0.000137 -0.000014 0.004502 9 H 0.005593 0.006311 -0.004981 0.004739 -0.000045 0.000151 10 C 0.371444 -0.004737 -0.004109 0.000013 -0.000146 -0.000031 11 H -0.031287 -0.000291 0.004660 -0.000002 -0.000005 0.000000 12 H -0.029279 -0.000031 -0.000065 0.000002 0.000002 0.000001 13 H 0.580749 0.005246 -0.000334 0.000005 0.000001 -0.000006 14 H 0.005246 0.616740 -0.036555 0.005956 -0.004333 0.004984 15 H -0.000334 -0.036555 0.599699 -0.004135 -0.002363 -0.000054 16 H 0.000005 0.005956 -0.004135 0.609820 -0.036677 0.005960 17 H 0.000001 -0.004333 -0.002363 -0.036677 0.601557 -0.004365 18 H -0.000006 0.004984 -0.000054 0.005960 -0.004365 0.610725 19 H -0.000000 -0.000047 -0.000166 -0.004232 -0.002187 -0.036092 20 H 0.000007 0.000162 -0.000038 0.004726 -0.000034 0.005637 21 H 0.000000 -0.000029 0.000014 -0.000039 -0.000152 -0.003981 19 20 21 1 C -0.030184 0.370694 0.370778 2 C 0.367704 -0.037477 -0.030993 3 C -0.031453 -0.004514 0.004607 4 C 0.004807 -0.000598 -0.000016 5 C 0.000154 -0.007555 0.004817 6 C 0.004466 -0.041175 -0.034280 7 Br -0.000213 0.000489 0.000076 8 H -0.000076 0.006335 -0.005062 9 H -0.000024 0.005747 -0.000089 10 C 0.000007 -0.000024 -0.000133 11 H -0.000000 0.000001 0.000002 12 H -0.000000 0.000002 -0.000001 13 H -0.000000 0.000007 0.000000 14 H -0.000047 0.000162 -0.000029 15 H -0.000166 -0.000038 0.000014 16 H -0.004232 0.004726 -0.000039 17 H -0.002187 -0.000034 -0.000152 18 H -0.036092 0.005637 -0.003981 19 H 0.596007 -0.004271 -0.002427 20 H -0.004271 0.589809 -0.034740 21 H -0.002427 -0.034740 0.580939 Mulliken charges: 1 1 C -0.260097 2 C -0.267897 3 C -0.260437 4 C -0.264562 5 C -0.076043 6 C -0.110836 7 Br -0.150630 8 H 0.162590 9 H 0.133555 10 C -0.455277 11 H 0.142563 12 H 0.168564 13 H 0.139097 14 H 0.128427 15 H 0.136051 16 H 0.132394 17 H 0.134912 18 H 0.131875 19 H 0.138227 20 H 0.146816 21 H 0.150707 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037426 2 C 0.002206 3 C 0.006868 4 C -0.000084 5 C 0.057512 6 C 0.051754 7 Br -0.150630 10 C -0.005052 Electronic spatial extent (au): = 1602.9299 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= -58.0139 YYY= -10.2295 ZZZ= -0.6769 XYY= -17.6374 XXY= -2.4940 XXZ= -2.3010 XZZ= -18.2440 YZZ= -2.9250 YYZ= -1.7757 XYZ= -0.0660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1166.8509 YYYY= -655.5817 ZZZZ= -134.5386 XXXY= 15.9262 XXXZ= 11.0099 YYYX= 16.2643 YYYZ= -4.1962 ZZZX= 3.2035 ZZZY= 1.6721 XXYY= -307.9209 XXZZ= -223.3916 YYZZ= -132.4497 XXYZ= -0.3044 YYXZ= -1.8401 ZZXY= 5.7013 N-N= 6.342293743096D+02 E-N=-8.036926324577D+03 KE= 2.828001491592D+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 -0.000224442 -0.000021287 0.008627013 2 6 -0.000948148 -0.001462640 -0.000318967 3 6 -0.000111466 0.000179527 -0.000240319 4 6 0.001897903 0.000133185 -0.000350405 5 6 0.000162949 0.000551306 0.007715842 6 6 -0.000185893 0.003873534 0.040608193 7 35 -0.001783125 -0.002152947 -0.061865378 8 1 0.000465524 -0.000620205 0.005646274 9 1 0.000067612 -0.000108626 -0.000322118 10 6 0.000734679 -0.000147956 0.000155066 11 1 -0.000065917 0.000000606 0.000008110 12 1 -0.000041631 0.000154288 0.000054896 13 1 -0.000092840 -0.000017163 0.000088744 14 1 -0.000026629 -0.000000263 -0.000117450 15 1 0.000015365 -0.000091841 0.000598221 16 1 0.000036225 -0.000063563 -0.000029085 17 1 0.000036280 -0.000033360 0.000007345 18 1 0.000000114 0.000036525 -0.000126060 19 1 0.000035808 -0.000088843 0.000555555 20 1 -0.000019428 -0.000060183 -0.000384514 21 1 0.000047061 -0.000060092 -0.000310960 ------------------------------------------------------------------- Cartesian Forces: Max 0.061865378 RMS 0.009490803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061927978 RMS 0.005624080 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=-1.78300492D-02 EMin= 3.30703849D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02384011 RMS(Int)= 0.00605599 Iteration 2 RMS(Cart)= 0.00592535 RMS(Int)= 0.00014393 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.00014390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90568 -0.00016 0.00000 -0.00042 -0.00043 2.90525 R2 2.89070 0.00461 0.00000 0.01631 0.01640 2.90710 R3 2.07464 0.00017 0.00000 0.00048 0.00048 2.07512 R4 2.06977 0.00006 0.00000 0.00018 0.00018 2.06995 R5 2.89837 -0.00022 0.00000 -0.00182 -0.00190 2.89647 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 2.89877 -0.00001 0.00000 -0.00158 -0.00167 2.89709 R9 2.07798 0.00008 0.00000 0.00022 0.00022 2.07820 R10 2.07340 0.00001 0.00000 0.00002 0.00002 2.07342 R11 2.92347 0.00011 0.00000 0.00022 0.00023 2.92370 R12 2.08019 -0.00003 0.00000 -0.00008 -0.00008 2.08011 R13 2.07387 0.00022 0.00000 0.00061 0.00061 2.07448 R14 2.90375 0.00523 0.00000 0.01821 0.01830 2.92205 R15 2.07883 0.00022 0.00000 0.00063 0.00063 2.07946 R16 2.89677 0.00017 0.00000 0.00055 0.00055 2.89731 R17 3.48341 0.06193 0.00000 0.26800 0.26800 3.75142 R18 2.07008 0.00051 0.00000 0.00141 0.00141 2.07149 R19 2.07133 -0.00006 0.00000 -0.00016 -0.00016 2.07118 R20 2.06576 -0.00006 0.00000 -0.00016 -0.00016 2.06560 R21 2.07448 0.00005 0.00000 0.00014 0.00014 2.07462 A1 1.93674 0.00255 0.00000 0.01895 0.01911 1.95585 A2 1.91484 -0.00051 0.00000 -0.00138 -0.00142 1.91343 A3 1.93434 -0.00061 0.00000 -0.00378 -0.00384 1.93050 A4 1.89673 -0.00074 0.00000 -0.00541 -0.00551 1.89122 A5 1.91273 -0.00107 0.00000 -0.00591 -0.00597 1.90677 A6 1.86677 0.00028 0.00000 -0.00340 -0.00341 1.86336 A7 1.93724 -0.00022 0.00000 -0.00038 -0.00039 1.93685 A8 1.91163 -0.00026 0.00000 -0.00111 -0.00111 1.91053 A9 1.91063 0.00062 0.00000 0.00368 0.00369 1.91432 A10 1.91002 0.00032 0.00000 -0.00008 -0.00009 1.90993 A11 1.93376 -0.00040 0.00000 -0.00181 -0.00180 1.93197 A12 1.85886 -0.00006 0.00000 -0.00031 -0.00032 1.85855 A13 1.93543 0.00099 0.00000 -0.00085 -0.00104 1.93439 A14 1.90790 -0.00029 0.00000 0.00102 0.00108 1.90898 A15 1.92744 -0.00029 0.00000 -0.00043 -0.00039 1.92705 A16 1.90984 -0.00042 0.00000 0.00091 0.00097 1.91080 A17 1.92140 -0.00018 0.00000 -0.00054 -0.00048 1.92092 A18 1.86024 0.00015 0.00000 -0.00004 -0.00007 1.86016 A19 1.97474 -0.00017 0.00000 0.00137 0.00135 1.97610 A20 1.90817 0.00038 0.00000 -0.00060 -0.00062 1.90754 A21 1.92747 -0.00054 0.00000 -0.00251 -0.00249 1.92498 A22 1.89940 -0.00014 0.00000 -0.00134 -0.00132 1.89808 A23 1.89596 0.00053 0.00000 0.00352 0.00351 1.89948 A24 1.85400 -0.00005 0.00000 -0.00053 -0.00054 1.85346 A25 1.89751 0.00210 0.00000 0.01703 0.01716 1.91466 A26 1.88583 -0.00031 0.00000 -0.00113 -0.00115 1.88468 A27 1.93204 -0.00126 0.00000 -0.00809 -0.00820 1.92384 A28 1.87088 -0.00051 0.00000 -0.00499 -0.00505 1.86583 A29 1.97698 -0.00046 0.00000 -0.00031 -0.00031 1.97667 A30 1.89760 0.00046 0.00000 -0.00257 -0.00257 1.89503 A31 1.97420 -0.00411 0.00000 -0.01795 -0.01833 1.95587 A32 1.89281 0.00233 0.00000 0.01903 0.01911 1.91192 A33 1.92407 -0.00059 0.00000 -0.02233 -0.02320 1.90087 A34 1.93775 0.00244 0.00000 0.02141 0.02150 1.95925 A35 1.91323 -0.00038 0.00000 -0.02153 -0.02242 1.89081 A36 1.81515 0.00077 0.00000 0.02511 0.02548 1.84062 A37 1.92612 -0.00002 0.00000 0.00001 0.00001 1.92613 A38 1.94832 0.00021 0.00000 0.00136 0.00136 1.94969 A39 1.93596 -0.00022 0.00000 -0.00153 -0.00153 1.93443 A40 1.88789 -0.00001 0.00000 0.00046 0.00046 1.88835 A41 1.87867 0.00006 0.00000 -0.00003 -0.00003 1.87864 A42 1.88460 -0.00002 0.00000 -0.00028 -0.00028 1.88431 D1 -0.96493 -0.00037 0.00000 0.00040 0.00041 -0.96452 D2 1.14604 -0.00028 0.00000 -0.00068 -0.00068 1.14536 D3 -3.10504 -0.00014 0.00000 0.00042 0.00042 -3.10462 D4 1.13125 0.00000 0.00000 0.00482 0.00486 1.13611 D5 -3.04096 0.00010 0.00000 0.00375 0.00377 -3.03719 D6 -1.00885 0.00023 0.00000 0.00484 0.00487 -1.00399 D7 -3.09432 -0.00034 0.00000 -0.00252 -0.00251 -3.09684 D8 -0.98335 -0.00025 0.00000 -0.00359 -0.00360 -0.98695 D9 1.04875 -0.00011 0.00000 -0.00249 -0.00250 1.04625 D10 0.98348 -0.00187 0.00000 -0.02514 -0.02491 0.95858 D11 3.14099 0.00016 0.00000 0.00406 0.00412 -3.13808 D12 -1.16550 0.00203 0.00000 0.03258 0.03237 -1.13313 D13 -1.12345 -0.00234 0.00000 -0.03169 -0.03147 -1.15492 D14 1.03406 -0.00032 0.00000 -0.00249 -0.00245 1.03162 D15 3.01076 0.00156 0.00000 0.02603 0.02580 3.03656 D16 3.12542 -0.00167 0.00000 -0.02127 -0.02106 3.10437 D17 -1.00025 0.00036 0.00000 0.00793 0.00797 -0.99228 D18 0.97644 0.00223 0.00000 0.03645 0.03621 1.01266 D19 0.95901 -0.00041 0.00000 0.00113 0.00113 0.96015 D20 -1.14813 -0.00033 0.00000 -0.00012 -0.00012 -1.14825 D21 3.09377 -0.00016 0.00000 -0.00043 -0.00045 3.09332 D22 -1.15291 -0.00016 0.00000 0.00281 0.00282 -1.15009 D23 3.02313 -0.00007 0.00000 0.00156 0.00157 3.02470 D24 0.98184 0.00009 0.00000 0.00125 0.00124 0.98308 D25 3.08567 -0.00004 0.00000 0.00431 0.00432 3.08999 D26 0.97853 0.00004 0.00000 0.00306 0.00307 0.98160 D27 -1.06276 0.00020 0.00000 0.00275 0.00274 -1.06003 D28 -0.97185 0.00012 0.00000 -0.00155 -0.00157 -0.97342 D29 1.14800 0.00010 0.00000 -0.00278 -0.00280 1.14520 D30 -3.10129 -0.00005 0.00000 -0.00523 -0.00525 -3.10654 D31 1.13415 0.00011 0.00000 -0.00024 -0.00026 1.13389 D32 -3.02919 0.00009 0.00000 -0.00146 -0.00148 -3.03067 D33 -0.99530 -0.00006 0.00000 -0.00392 -0.00393 -0.99923 D34 -3.11011 -0.00006 0.00000 -0.00006 -0.00005 -3.11017 D35 -0.99026 -0.00008 0.00000 -0.00129 -0.00128 -0.99154 D36 1.04363 -0.00023 0.00000 -0.00374 -0.00373 1.03990 D37 0.94896 0.00053 0.00000 -0.00227 -0.00228 0.94668 D38 -1.07598 0.00019 0.00000 -0.00476 -0.00481 -1.08079 D39 3.13112 0.00056 0.00000 0.00376 0.00372 3.13484 D40 -1.17581 0.00026 0.00000 -0.00145 -0.00144 -1.17726 D41 3.08243 -0.00008 0.00000 -0.00395 -0.00397 3.07846 D42 1.00635 0.00028 0.00000 0.00457 0.00456 1.01090 D43 3.09595 0.00011 0.00000 -0.00200 -0.00199 3.09396 D44 1.07101 -0.00023 0.00000 -0.00449 -0.00451 1.06649 D45 -1.00508 0.00014 0.00000 0.00403 0.00401 -1.00106 D46 -0.95402 0.00191 0.00000 0.02683 0.02660 -0.92742 D47 -3.08660 0.00003 0.00000 -0.00103 -0.00108 -3.08768 D48 1.20095 -0.00206 0.00000 -0.03099 -0.03078 1.17016 D49 1.08054 0.00236 0.00000 0.03161 0.03139 1.11193 D50 -1.05204 0.00047 0.00000 0.00376 0.00371 -1.04833 D51 -3.04768 -0.00161 0.00000 -0.02621 -0.02599 -3.07368 D52 -3.10954 0.00230 0.00000 0.02486 0.02463 -3.08491 D53 1.04106 0.00042 0.00000 -0.00299 -0.00305 1.03802 D54 -0.95458 -0.00167 0.00000 -0.03296 -0.03275 -0.98733 D55 0.98624 -0.00081 0.00000 -0.00760 -0.00762 0.97862 D56 3.08633 -0.00070 0.00000 -0.00611 -0.00613 3.08020 D57 -1.09424 -0.00073 0.00000 -0.00659 -0.00661 -1.10085 D58 3.12269 0.00066 0.00000 0.00835 0.00839 3.13107 D59 -1.06041 0.00077 0.00000 0.00985 0.00988 -1.05053 D60 1.04221 0.00073 0.00000 0.00936 0.00940 1.05160 D61 -1.08271 0.00004 0.00000 0.00015 0.00013 -1.08258 D62 1.01738 0.00015 0.00000 0.00164 0.00163 1.01900 D63 3.11999 0.00011 0.00000 0.00116 0.00114 3.12113 Item Value Threshold Converged? Maximum Force 0.061928 0.000450 NO RMS Force 0.005624 0.000300 NO Maximum Displacement 0.308767 0.001800 NO RMS Displacement 0.029506 0.001200 NO Predicted change in Energy=-9.678406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002578 0.001410 0.011203 2 6 0 0.002826 0.001157 1.548586 3 6 0 1.435943 -0.001012 2.092167 4 6 0 2.238803 1.171812 1.517519 5 6 0 2.258170 1.198084 -0.029290 6 6 0 0.809479 1.171957 -0.569289 7 35 0 0.747327 1.104473 -2.552332 8 1 0 0.321635 2.114077 -0.293542 9 1 0 2.746555 0.275964 -0.378669 10 6 0 3.068866 2.399661 -0.528957 11 1 0 4.081496 2.377110 -0.110236 12 1 0 3.150339 2.407321 -1.618959 13 1 0 2.601150 3.342872 -0.217754 14 1 0 1.811500 2.118425 1.882184 15 1 0 3.273003 1.141283 1.884385 16 1 0 1.926599 -0.947882 1.823624 17 1 0 1.429551 0.048447 3.188238 18 1 0 -0.526903 0.891736 1.917082 19 1 0 -0.554041 -0.868284 1.919964 20 1 0 0.430322 -0.937252 -0.359402 21 1 0 -1.028100 0.048832 -0.370755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537392 0.000000 3 C 2.529774 1.532745 0.000000 4 C 2.943233 2.524083 1.533075 0.000000 5 C 2.558252 3.001484 2.571861 1.547154 0.000000 6 C 1.538372 2.550854 2.975174 2.529375 1.546282 7 Br 2.889778 4.311510 4.823656 4.335058 2.942304 8 H 2.159015 2.821260 3.377409 2.800597 2.158481 9 H 2.790181 3.364206 2.810596 2.157751 1.100405 10 C 3.934100 4.412438 3.911516 2.526793 1.533193 11 H 4.726348 5.003239 4.183897 2.738220 2.172826 12 H 4.287974 5.072455 4.744646 3.492116 2.187525 13 H 4.242309 4.586753 4.227883 2.802850 2.180199 14 H 3.357559 2.804535 2.162672 1.100747 2.168012 15 H 3.941770 3.479470 2.173201 1.097767 2.166856 16 H 2.812072 2.162689 1.099737 2.164319 2.854540 17 H 3.485220 2.173992 1.097206 2.169825 3.515788 18 H 2.167942 1.099788 2.163427 2.808420 3.411575 19 H 2.168836 1.097247 2.177579 3.481944 3.997250 20 H 1.098106 2.168821 2.810340 3.352848 2.830135 21 H 1.095370 2.179209 3.484246 3.936918 3.498135 6 7 8 9 10 6 C 0.000000 7 Br 1.985164 0.000000 8 H 1.096183 2.510507 0.000000 9 H 2.142756 3.067271 3.044034 0.000000 10 C 2.571714 3.340823 2.772049 2.153267 0.000000 11 H 3.516991 4.324364 3.773506 2.503785 1.096019 12 H 2.847377 2.888437 3.137561 2.498808 1.093069 13 H 2.836641 3.727914 2.590728 3.074567 1.097840 14 H 2.812396 4.671777 2.636949 3.062752 2.733800 15 H 3.477127 5.105375 3.794769 2.479383 2.729360 16 H 3.386401 4.975122 4.053874 2.649570 4.247994 17 H 3.970615 5.876629 4.197274 3.809080 4.693943 18 H 2.836632 4.652374 2.664768 4.045389 4.602879 19 H 3.495448 5.058336 3.815874 4.181740 5.459133 20 H 2.153271 3.012984 3.053974 2.614804 4.257423 21 H 2.162758 3.004297 2.468396 3.781491 4.726156 11 12 13 14 15 11 H 0.000000 12 H 1.773192 0.000000 13 H 1.770785 1.772072 0.000000 14 H 3.031425 3.759515 2.555886 0.000000 15 H 2.481822 3.727105 3.117269 1.758068 0.000000 16 H 4.408965 4.960474 4.799251 3.069026 2.486183 17 H 4.830675 5.624459 4.881256 2.477191 2.508514 18 H 5.249162 5.321906 4.511131 2.640854 3.808232 19 H 6.011864 6.080789 5.679692 3.810203 4.322719 20 H 4.937424 4.491229 4.801251 4.033550 4.175611 21 H 5.621096 4.957805 4.903627 4.174000 4.977810 16 17 18 19 20 16 H 0.000000 17 H 1.761221 0.000000 18 H 3.067997 2.480865 0.000000 19 H 2.483786 2.526570 1.760232 0.000000 20 H 2.646613 3.815208 3.073086 2.483795 0.000000 21 H 3.813002 4.325099 2.489153 2.512614 1.760536 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 0.640494 -1.504692 -0.026230 2 6 0 2.144703 -1.510989 0.291405 3 6 0 2.849161 -0.318803 -0.365665 4 6 0 2.183772 1.000529 0.042918 5 6 0 0.668888 1.041886 -0.268694 6 6 0 -0.029116 -0.178888 0.374338 7 35 0 -1.964444 -0.254136 -0.061230 8 1 0 0.021160 -0.070459 1.463986 9 1 0 0.543256 0.945412 -1.357638 10 6 0 0.072867 2.383047 0.174843 11 1 0 0.608085 3.213643 -0.299402 12 1 0 -0.984623 2.462882 -0.089999 13 1 0 0.160054 2.508644 1.261984 14 1 0 2.327527 1.161384 1.122318 15 1 0 2.672233 1.845118 -0.460240 16 1 0 2.807079 -0.427545 -1.459204 17 1 0 3.911882 -0.304565 -0.093120 18 1 0 2.289434 -1.466522 1.380721 19 1 0 2.589164 -2.456657 -0.043432 20 1 0 0.490247 -1.656460 -1.103370 21 1 0 0.135436 -2.332641 0.482939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3181912 0.8615479 0.6585442 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 618.9571512630 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-13362/510023/Gau-24621.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999954 0.000592 -0.001568 0.009465 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) = -2846.30456911 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 0.000232571 -0.000631168 -0.006279783 2 6 0.001024031 0.001545611 -0.000340276 3 6 -0.000008867 -0.000012997 0.000380947 4 6 -0.001877811 -0.000102570 -0.000182253 5 6 0.000106378 -0.000918760 -0.005513630 6 6 0.001209710 0.000097698 0.018938987 7 35 0.000413741 -0.000170612 -0.000540813 8 1 -0.000445779 0.000641437 -0.004639997 9 1 0.000379331 0.000061130 0.000263596 10 6 0.000018533 -0.000016045 -0.000304539 11 1 0.000062144 0.000066944 -0.000050723 12 1 -0.000500389 -0.000159214 -0.000318075 13 1 0.000024804 0.000022313 -0.000027461 14 1 -0.000040354 0.000043431 0.000111062 15 1 0.000000349 0.000131064 -0.000834905 16 1 -0.000058496 0.000077056 -0.000075123 17 1 0.000064376 -0.000073289 0.000066912 18 1 0.000006733 0.000054232 0.000146733 19 1 -0.000129024 0.000068299 -0.000861188 20 1 -0.000338251 -0.000372045 0.000189562 21 1 -0.000143731 -0.000352516 -0.000129031 ------------------------------------------------------------------- Cartesian Forces: Max 0.018938987 RMS 0.002713576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004399549 RMS 0.000999312 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 8.8544D-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 0.06516 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 0.34453 RFO step: Lambda=-1.12663124D-03 EMin= 3.30680456D-03 Quartic linear search produced a step of -0.06803. Iteration 1 RMS(Cart)= 0.01295974 RMS(Int)= 0.00022419 Iteration 2 RMS(Cart)= 0.00026598 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 2.90525 -0.00067 0.00003 -0.00225 -0.00223 2.90302 R2 2.90710 -0.00329 -0.00112 -0.01022 -0.01126 2.89584 R3 2.07512 0.00012 -0.00003 0.00039 0.00036 2.07548 R4 2.06995 0.00016 -0.00001 0.00047 0.00046 2.07041 R5 2.89647 0.00041 0.00013 0.00243 0.00251 2.89898 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 2.89709 0.00011 0.00011 0.00215 0.00218 2.89928 R9 2.07820 -0.00007 -0.00001 -0.00018 -0.00019 2.07801 R10 2.07342 0.00006 -0.00000 0.00017 0.00017 2.07359 R11 2.92370 -0.00089 -0.00002 -0.00285 -0.00286 2.92083 R12 2.08011 0.00009 0.00001 0.00024 0.00024 2.08035 R13 2.07448 -0.00028 -0.00004 -0.00069 -0.00073 2.07374 R14 2.92205 -0.00440 -0.00124 -0.01321 -0.01439 2.90766 R15 2.07946 0.00003 -0.00004 0.00018 0.00013 2.07960 R16 2.89731 -0.00005 -0.00004 -0.00008 -0.00012 2.89719 R17 3.75142 0.00053 -0.01823 0.03660 0.01837 3.76979 R18 2.07149 -0.00042 -0.00010 -0.00095 -0.00104 2.07044 R19 2.07118 0.00004 0.00001 0.00008 0.00009 2.07127 R20 2.06560 0.00028 0.00001 0.00073 0.00074 2.06634 R21 2.07462 -0.00000 -0.00001 0.00002 0.00001 2.07462 A1 1.95585 -0.00266 -0.00130 -0.01828 -0.01945 1.93640 A2 1.91343 0.00049 0.00010 0.00174 0.00182 1.91525 A3 1.93050 0.00083 0.00026 0.00446 0.00469 1.93519 A4 1.89122 0.00102 0.00038 0.00714 0.00743 1.89865 A5 1.90677 0.00101 0.00041 0.00543 0.00579 1.91255 A6 1.86336 -0.00058 0.00023 0.00050 0.00071 1.86407 A7 1.93685 0.00035 0.00003 0.00136 0.00136 1.93820 A8 1.91053 0.00031 0.00008 0.00152 0.00160 1.91213 A9 1.91432 -0.00094 -0.00025 -0.00677 -0.00701 1.90731 A10 1.90993 -0.00038 0.00001 0.00017 0.00018 1.91011 A11 1.93197 0.00053 0.00012 0.00291 0.00305 1.93501 A12 1.85855 0.00012 0.00002 0.00079 0.00081 1.85935 A13 1.93439 -0.00084 0.00007 0.00190 0.00178 1.93618 A14 1.90898 0.00018 -0.00007 -0.00213 -0.00214 1.90684 A15 1.92705 0.00032 0.00003 0.00134 0.00141 1.92846 A16 1.91080 0.00037 -0.00007 -0.00194 -0.00195 1.90885 A17 1.92092 0.00013 0.00003 0.00107 0.00116 1.92207 A18 1.86016 -0.00013 0.00000 -0.00039 -0.00042 1.85975 A19 1.97610 0.00021 -0.00009 -0.00179 -0.00192 1.97417 A20 1.90754 -0.00044 0.00004 0.00124 0.00127 1.90881 A21 1.92498 0.00069 0.00017 0.00319 0.00338 1.92836 A22 1.89808 0.00016 0.00009 0.00205 0.00216 1.90024 A23 1.89948 -0.00073 -0.00024 -0.00590 -0.00613 1.89335 A24 1.85346 0.00009 0.00004 0.00141 0.00144 1.85490 A25 1.91466 -0.00201 -0.00117 -0.01585 -0.01693 1.89773 A26 1.88468 0.00026 0.00008 0.00203 0.00211 1.88679 A27 1.92384 0.00167 0.00056 0.00967 0.01010 1.93394 A28 1.86583 0.00074 0.00034 0.00610 0.00642 1.87225 A29 1.97667 -0.00006 0.00002 -0.00337 -0.00331 1.97335 A30 1.89503 -0.00061 0.00017 0.00175 0.00192 1.89695 A31 1.95587 0.00372 0.00125 0.01112 0.01183 1.96771 A32 1.91192 -0.00210 -0.00130 -0.01808 -0.01939 1.89253 A33 1.90087 0.00079 0.00158 0.02689 0.02770 1.92858 A34 1.95925 -0.00247 -0.00146 -0.02264 -0.02408 1.93517 A35 1.89081 0.00050 0.00153 0.02593 0.02666 1.91747 A36 1.84062 -0.00057 -0.00173 -0.02293 -0.02421 1.81641 A37 1.92613 0.00029 -0.00000 0.00255 0.00255 1.92868 A38 1.94969 -0.00067 -0.00009 -0.00428 -0.00437 1.94531 A39 1.93443 0.00011 0.00010 0.00013 0.00023 1.93466 A40 1.88835 0.00026 -0.00003 0.00209 0.00206 1.89042 A41 1.87864 -0.00008 0.00000 0.00064 0.00064 1.87928 A42 1.88431 0.00011 0.00002 -0.00100 -0.00098 1.88333 D1 -0.96452 0.00024 -0.00003 -0.00259 -0.00261 -0.96713 D2 1.14536 0.00020 0.00005 -0.00050 -0.00045 1.14491 D3 -3.10462 -0.00002 -0.00003 -0.00254 -0.00257 -3.10719 D4 1.13611 0.00012 -0.00033 -0.00431 -0.00461 1.13149 D5 -3.03719 0.00008 -0.00026 -0.00222 -0.00246 -3.03965 D6 -1.00399 -0.00014 -0.00033 -0.00427 -0.00458 -1.00857 D7 -3.09684 0.00021 0.00017 0.00002 0.00019 -3.09664 D8 -0.98695 0.00017 0.00024 0.00212 0.00235 -0.98460 D9 1.04625 -0.00005 0.00017 0.00007 0.00023 1.04648 D10 0.95858 0.00174 0.00169 0.02911 0.03097 0.98954 D11 -3.13808 -0.00036 -0.00028 -0.00577 -0.00599 3.13912 D12 -1.13313 -0.00174 -0.00220 -0.02810 -0.03052 -1.16366 D13 -1.15492 0.00213 0.00214 0.03369 0.03600 -1.11892 D14 1.03162 0.00003 0.00017 -0.00119 -0.00095 1.03067 D15 3.03656 -0.00135 -0.00175 -0.02352 -0.02549 3.01107 D16 3.10437 0.00171 0.00143 0.02624 0.02783 3.13220 D17 -0.99228 -0.00039 -0.00054 -0.00864 -0.00912 -1.00140 D18 1.01266 -0.00177 -0.00246 -0.03097 -0.03365 0.97900 D19 0.96015 0.00051 -0.00008 -0.00434 -0.00443 0.95572 D20 -1.14825 0.00047 0.00001 -0.00175 -0.00174 -1.14998 D21 3.09332 0.00033 0.00003 -0.00078 -0.00077 3.09254 D22 -1.15009 0.00015 -0.00019 -0.00723 -0.00742 -1.15751 D23 3.02470 0.00010 -0.00011 -0.00464 -0.00473 3.01998 D24 0.98308 -0.00003 -0.00008 -0.00367 -0.00376 0.97932 D25 3.08999 -0.00008 -0.00029 -0.01001 -0.01031 3.07968 D26 0.98160 -0.00012 -0.00021 -0.00742 -0.00762 0.97397 D27 -1.06003 -0.00026 -0.00019 -0.00646 -0.00666 -1.06669 D28 -0.97342 -0.00011 0.00011 0.00404 0.00414 -0.96928 D29 1.14520 -0.00007 0.00019 0.00635 0.00652 1.15172 D30 -3.10654 0.00018 0.00036 0.01061 0.01096 -3.09558 D31 1.13389 -0.00018 0.00002 0.00134 0.00134 1.13523 D32 -3.03067 -0.00014 0.00010 0.00364 0.00372 -3.02695 D33 -0.99923 0.00011 0.00027 0.00791 0.00816 -0.99107 D34 -3.11017 -0.00004 0.00000 0.00034 0.00036 -3.10981 D35 -0.99154 -0.00000 0.00009 0.00265 0.00274 -0.98881 D36 1.03990 0.00025 0.00025 0.00691 0.00718 1.04708 D37 0.94668 -0.00038 0.00016 0.00705 0.00717 0.95386 D38 -1.08079 -0.00033 0.00033 0.00717 0.00745 -1.07333 D39 3.13484 -0.00070 -0.00025 -0.00166 -0.00197 3.13287 D40 -1.17726 -0.00008 0.00010 0.00519 0.00530 -1.17196 D41 3.07846 -0.00003 0.00027 0.00532 0.00558 3.08403 D42 1.01090 -0.00040 -0.00031 -0.00352 -0.00385 1.00705 D43 3.09396 0.00011 0.00014 0.00559 0.00573 3.09969 D44 1.06649 0.00017 0.00031 0.00571 0.00601 1.07250 D45 -1.00106 -0.00020 -0.00027 -0.00312 -0.00342 -1.00448 D46 -0.92742 -0.00183 -0.00181 -0.03233 -0.03429 -0.96171 D47 -3.08768 -0.00001 0.00007 0.00031 0.00031 -3.08736 D48 1.17016 0.00178 0.00209 0.02518 0.02748 1.19765 D49 1.11193 -0.00216 -0.00214 -0.03481 -0.03711 1.07482 D50 -1.04833 -0.00034 -0.00025 -0.00217 -0.00251 -1.05083 D51 -3.07368 0.00145 0.00177 0.02270 0.02466 -3.04901 D52 -3.08491 -0.00246 -0.00168 -0.03056 -0.03243 -3.11734 D53 1.03802 -0.00064 0.00021 0.00208 0.00217 1.04019 D54 -0.98733 0.00115 0.00223 0.02694 0.02934 -0.95799 D55 0.97862 0.00088 0.00052 0.02458 0.02510 1.00372 D56 3.08020 0.00096 0.00042 0.02612 0.02653 3.10674 D57 -1.10085 0.00072 0.00045 0.02205 0.02250 -1.07835 D58 3.13107 -0.00052 -0.00057 0.00874 0.00819 3.13926 D59 -1.05053 -0.00044 -0.00067 0.01028 0.00962 -1.04091 D60 1.05160 -0.00068 -0.00064 0.00622 0.00559 1.05719 D61 -1.08258 -0.00004 -0.00001 0.01548 0.01545 -1.06713 D62 1.01900 0.00004 -0.00011 0.01702 0.01689 1.03589 D63 3.12113 -0.00020 -0.00008 0.01295 0.01286 3.13399 Item Value Threshold Converged? Maximum Force 0.004400 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.063926 0.001800 NO RMS Displacement 0.013017 0.001200 NO Predicted change in Energy=-5.912790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001074 0.000441 0.008379 2 6 0 0.000983 -0.001900 1.544591 3 6 0 1.432636 0.000983 2.095712 4 6 0 2.238226 1.174291 1.522790 5 6 0 2.260223 1.197957 -0.022511 6 6 0 0.810440 1.181578 -0.537637 7 35 0 0.764929 1.109812 -2.530711 8 1 0 0.318032 2.129481 -0.293874 9 1 0 2.741594 0.272075 -0.371900 10 6 0 3.067100 2.395593 -0.537392 11 1 0 4.089769 2.367194 -0.144064 12 1 0 3.119146 2.403049 -1.629588 13 1 0 2.611996 3.341107 -0.214678 14 1 0 1.812745 2.121865 1.887476 15 1 0 3.273625 1.142463 1.884970 16 1 0 1.925856 -0.944891 1.828774 17 1 0 1.422193 0.049684 3.191879 18 1 0 -0.535337 0.884468 1.914098 19 1 0 -0.554832 -0.875964 1.905413 20 1 0 0.443205 -0.933470 -0.363892 21 1 0 -1.021661 0.044376 -0.382071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536214 0.000000 3 C 2.531073 1.534072 0.000000 4 C 2.945541 2.527678 1.534231 0.000000 5 C 2.557098 2.999939 2.569925 1.545639 0.000000 6 C 1.532413 2.528144 2.952195 2.506787 1.538666 7 Br 2.874223 4.292739 4.804074 4.313424 2.921428 8 H 2.173621 2.832536 3.388653 2.810659 2.171056 9 H 2.780080 3.355435 2.806415 2.158059 1.100476 10 C 3.928757 4.414035 3.916486 2.534356 1.533129 11 H 4.726752 5.018201 4.204272 2.762179 2.174656 12 H 4.263547 5.057878 4.742583 3.496191 2.184649 13 H 4.245788 4.592180 4.229092 2.802426 2.180314 14 H 3.363569 2.812548 2.164713 1.100875 2.168386 15 H 3.941497 3.483621 2.176380 1.097379 2.160683 16 H 2.812877 2.162205 1.099637 2.163824 2.851466 17 H 3.486642 2.176249 1.097297 2.171752 3.514702 18 H 2.168181 1.099919 2.164820 2.815985 3.415244 19 H 2.162373 1.096864 2.180661 3.485846 3.992816 20 H 1.098297 2.169260 2.811019 3.350272 2.821538 21 H 1.095614 2.181735 3.487817 3.941074 3.497256 6 7 8 9 10 6 C 0.000000 7 Br 1.994886 0.000000 8 H 1.095630 2.498576 0.000000 9 H 2.141032 3.044581 3.054455 0.000000 10 C 2.562488 3.305533 2.772633 2.154686 0.000000 11 H 3.509214 4.281548 3.782189 2.501801 1.096068 12 H 2.830984 2.833164 3.115319 2.503074 1.093461 13 H 2.830807 3.708685 2.595492 3.075789 1.097844 14 H 2.787458 4.652155 2.644337 3.064190 2.743779 15 H 3.455117 5.078668 3.802250 2.476711 2.735110 16 H 3.371339 4.957285 4.067247 2.643747 4.249708 17 H 3.945214 5.856953 4.206567 3.806677 4.702815 18 H 2.812543 4.636573 2.674592 4.042164 4.612034 19 H 3.473606 5.036296 3.825108 4.167801 5.457909 20 H 2.153713 2.995600 3.066308 2.595379 4.242357 21 H 2.161950 2.990605 2.479963 3.770151 4.719144 11 12 13 14 15 11 H 0.000000 12 H 1.774874 0.000000 13 H 1.771245 1.771758 0.000000 14 H 3.061402 3.762378 2.558204 0.000000 15 H 2.506599 3.736986 3.111321 1.758808 0.000000 16 H 4.420918 4.959124 4.797527 3.069402 2.485294 17 H 4.859560 5.627123 4.884028 2.479502 2.515944 18 H 5.275047 5.312161 4.524652 2.654308 3.817801 19 H 6.024181 6.061870 5.683949 3.820042 4.327996 20 H 4.923428 4.460382 4.795616 4.034770 4.168712 21 H 5.619507 4.926045 4.909167 4.183379 4.979434 16 17 18 19 20 16 H 0.000000 17 H 1.760940 0.000000 18 H 3.067785 2.482239 0.000000 19 H 2.482829 2.533860 1.760561 0.000000 20 H 2.646917 3.816872 3.074359 2.479743 0.000000 21 H 3.815016 4.329615 2.492921 2.509489 1.761348 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 0.641641 -1.503218 -0.030634 2 6 0 2.144544 -1.501928 0.287537 3 6 0 2.844464 -0.301767 -0.362925 4 6 0 2.169368 1.014015 0.045522 5 6 0 0.656308 1.042719 -0.268845 6 6 0 -0.008085 -0.179940 0.387798 7 35 0 -1.949983 -0.260770 -0.061718 8 1 0 0.008746 -0.072075 1.477975 9 1 0 0.531068 0.937503 -1.357096 10 6 0 0.033864 2.373008 0.170904 11 1 0 0.538826 3.213626 -0.318726 12 1 0 -1.029806 2.418748 -0.078439 13 1 0 0.132537 2.510907 1.255575 14 1 0 2.312072 1.177896 1.124737 15 1 0 2.645903 1.863351 -0.460228 16 1 0 2.804703 -0.407882 -1.456707 17 1 0 3.906868 -0.281929 -0.089126 18 1 0 2.290191 -1.464295 1.377121 19 1 0 2.587924 -2.445172 -0.054245 20 1 0 0.491003 -1.645698 -1.109181 21 1 0 0.136764 -2.335375 0.472340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3247831 0.8701921 0.6642829 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 620.5650068103 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-13362/510023/Gau-24621.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 -0.000251 0.000028 -0.003264 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) = -2846.30523406 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 -0.000009774 0.001165401 -0.002557009 2 6 -0.000008782 0.000174037 0.000806621 3 6 0.000050603 -0.000257507 -0.000162583 4 6 -0.000005081 0.000033273 0.000615485 5 6 -0.001049753 0.000839709 -0.002400786 6 6 0.001067052 -0.001644013 0.005868750 7 35 -0.000568697 -0.000030308 -0.002213083 8 1 0.000124217 -0.000508350 -0.001375571 9 1 -0.000184455 0.000252967 0.000147255 10 6 0.000469882 0.000024643 0.000168150 11 1 -0.000013516 0.000024939 0.000056871 12 1 -0.000106600 -0.000143148 0.000264083 13 1 0.000034481 -0.000014994 0.000076405 14 1 0.000064027 -0.000078062 -0.000060301 15 1 0.000008369 -0.000014634 0.000328029 16 1 0.000022162 -0.000005485 -0.000004542 17 1 -0.000061428 0.000051736 -0.000108299 18 1 0.000009955 -0.000071397 -0.000049630 19 1 0.000060395 -0.000023789 0.000330025 20 1 -0.000037288 0.000360206 0.000063595 21 1 0.000134232 -0.000135223 0.000206535 ------------------------------------------------------------------- Cartesian Forces: Max 0.005868750 RMS 0.001002006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002225184 RMS 0.000357881 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 0.26875 0.27751 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=-1.71297102D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.25099 -0.25099 Iteration 1 RMS(Cart)= 0.00802449 RMS(Int)= 0.00008704 Iteration 2 RMS(Cart)= 0.00006481 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 2.90302 0.00093 -0.00056 0.00373 0.00317 2.90619 R2 2.89584 -0.00158 -0.00283 -0.00434 -0.00713 2.88871 R3 2.07548 -0.00034 0.00009 -0.00125 -0.00116 2.07433 R4 2.07041 -0.00020 0.00012 -0.00076 -0.00065 2.06976 R5 2.89898 -0.00015 0.00063 -0.00143 -0.00083 2.89815 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 2.89928 -0.00000 0.00055 -0.00083 -0.00031 2.89896 R9 2.07801 0.00002 -0.00005 0.00008 0.00003 2.07804 R10 2.07359 -0.00011 0.00004 -0.00039 -0.00035 2.07324 R11 2.92083 0.00076 -0.00072 0.00400 0.00327 2.92411 R12 2.08035 -0.00011 0.00006 -0.00043 -0.00037 2.07998 R13 2.07374 0.00012 -0.00018 0.00050 0.00032 2.07406 R14 2.90766 -0.00093 -0.00361 -0.00145 -0.00503 2.90263 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 3.76979 0.00223 0.00461 0.01429 0.01890 3.78869 R18 2.07044 -0.00080 -0.00026 -0.00266 -0.00293 2.06751 R19 2.07127 0.00001 0.00002 0.00002 0.00004 2.07131 R20 2.06634 -0.00027 0.00019 -0.00102 -0.00084 2.06550 R21 2.07462 -0.00001 0.00000 -0.00002 -0.00002 2.07461 A1 1.93640 -0.00024 -0.00488 0.00219 -0.00265 1.93375 A2 1.91525 0.00017 0.00046 -0.00113 -0.00069 1.91456 A3 1.93519 -0.00008 0.00118 -0.00040 0.00078 1.93596 A4 1.89865 -0.00014 0.00187 -0.00328 -0.00143 1.89723 A5 1.91255 0.00033 0.00145 0.00225 0.00368 1.91623 A6 1.86407 -0.00003 0.00018 0.00022 0.00039 1.86446 A7 1.93820 -0.00006 0.00034 -0.00188 -0.00158 1.93662 A8 1.91213 -0.00001 0.00040 -0.00006 0.00035 1.91248 A9 1.90731 0.00022 -0.00176 0.00411 0.00237 1.90969 A10 1.91011 0.00000 0.00005 0.00052 0.00058 1.91070 A11 1.93501 -0.00011 0.00077 -0.00218 -0.00141 1.93361 A12 1.85935 -0.00004 0.00020 -0.00043 -0.00024 1.85912 A13 1.93618 -0.00009 0.00045 -0.00125 -0.00085 1.93533 A14 1.90684 0.00009 -0.00054 0.00178 0.00125 1.90810 A15 1.92846 -0.00006 0.00035 -0.00157 -0.00120 1.92726 A16 1.90885 0.00007 -0.00049 0.00154 0.00105 1.90991 A17 1.92207 -0.00002 0.00029 -0.00108 -0.00077 1.92130 A18 1.85975 0.00001 -0.00010 0.00072 0.00061 1.86036 A19 1.97417 -0.00010 -0.00048 0.00066 0.00014 1.97431 A20 1.90881 0.00005 0.00032 -0.00067 -0.00034 1.90847 A21 1.92836 -0.00012 0.00085 -0.00176 -0.00091 1.92745 A22 1.90024 -0.00002 0.00054 -0.00107 -0.00053 1.89972 A23 1.89335 0.00024 -0.00154 0.00387 0.00235 1.89570 A24 1.85490 -0.00005 0.00036 -0.00112 -0.00076 1.85414 A25 1.89773 -0.00027 -0.00425 0.00191 -0.00232 1.89541 A26 1.88679 0.00010 0.00053 -0.00230 -0.00177 1.88502 A27 1.93394 -0.00032 0.00254 -0.00413 -0.00163 1.93231 A28 1.87225 -0.00022 0.00161 -0.00254 -0.00094 1.87131 A29 1.97335 0.00077 -0.00083 0.00702 0.00618 1.97954 A30 1.89695 -0.00007 0.00048 -0.00029 0.00018 1.89713 A31 1.96771 0.00086 0.00297 0.00827 0.01106 1.97877 A32 1.89253 -0.00076 -0.00487 -0.00479 -0.00965 1.88288 A33 1.92858 -0.00010 0.00695 -0.00043 0.00614 1.93471 A34 1.93517 0.00025 -0.00604 0.00447 -0.00153 1.93364 A35 1.91747 -0.00002 0.00669 0.00104 0.00735 1.92482 A36 1.81641 -0.00034 -0.00608 -0.01006 -0.01599 1.80043 A37 1.92868 0.00002 0.00064 -0.00019 0.00045 1.92913 A38 1.94531 -0.00023 -0.00110 -0.00111 -0.00221 1.94310 A39 1.93466 0.00001 0.00006 0.00003 0.00009 1.93475 A40 1.89042 0.00011 0.00052 0.00064 0.00116 1.89157 A41 1.87928 -0.00003 0.00016 -0.00044 -0.00028 1.87900 A42 1.88333 0.00012 -0.00025 0.00113 0.00088 1.88421 D1 -0.96713 0.00019 -0.00065 0.00207 0.00140 -0.96574 D2 1.14491 0.00015 -0.00011 0.00146 0.00133 1.14624 D3 -3.10719 0.00023 -0.00065 0.00326 0.00260 -3.10459 D4 1.13149 -0.00002 -0.00116 -0.00136 -0.00252 1.12897 D5 -3.03965 -0.00006 -0.00062 -0.00197 -0.00258 -3.04223 D6 -1.00857 0.00001 -0.00115 -0.00017 -0.00131 -1.00988 D7 -3.09664 0.00000 0.00005 -0.00203 -0.00199 -3.09863 D8 -0.98460 -0.00004 0.00059 -0.00264 -0.00206 -0.98666 D9 1.04648 0.00004 0.00006 -0.00084 -0.00079 1.04570 D10 0.98954 0.00008 0.00777 -0.01339 -0.00555 0.98399 D11 3.13912 0.00043 -0.00150 -0.00557 -0.00706 3.13206 D12 -1.16366 -0.00044 -0.00766 -0.02041 -0.02816 -1.19182 D13 -1.11892 0.00011 0.00904 -0.01123 -0.00213 -1.12104 D14 1.03067 0.00046 -0.00024 -0.00341 -0.00364 1.02703 D15 3.01107 -0.00041 -0.00640 -0.01825 -0.02473 2.98633 D16 3.13220 0.00004 0.00699 -0.01089 -0.00383 3.12837 D17 -1.00140 0.00039 -0.00229 -0.00307 -0.00535 -1.00675 D18 0.97900 -0.00048 -0.00845 -0.01791 -0.02644 0.95256 D19 0.95572 0.00005 -0.00111 0.00828 0.00715 0.96287 D20 -1.14998 -0.00005 -0.00044 0.00599 0.00556 -1.14443 D21 3.09254 -0.00008 -0.00019 0.00496 0.00476 3.09731 D22 -1.15751 0.00010 -0.00186 0.00922 0.00735 -1.15016 D23 3.01998 -0.00000 -0.00119 0.00694 0.00576 3.02573 D24 0.97932 -0.00003 -0.00094 0.00591 0.00496 0.98428 D25 3.07968 0.00021 -0.00259 0.01072 0.00812 3.08780 D26 0.97397 0.00011 -0.00191 0.00844 0.00653 0.98050 D27 -1.06669 0.00008 -0.00167 0.00741 0.00573 -1.06095 D28 -0.96928 -0.00004 0.00104 -0.00589 -0.00483 -0.97412 D29 1.15172 -0.00009 0.00164 -0.00730 -0.00566 1.14606 D30 -3.09558 -0.00020 0.00275 -0.01008 -0.00731 -3.10290 D31 1.13523 0.00006 0.00034 -0.00346 -0.00312 1.13211 D32 -3.02695 0.00001 0.00093 -0.00487 -0.00395 -3.03090 D33 -0.99107 -0.00009 0.00205 -0.00765 -0.00560 -0.99667 D34 -3.10981 0.00010 0.00009 -0.00230 -0.00221 -3.11201 D35 -0.98881 0.00005 0.00069 -0.00372 -0.00303 -0.99184 D36 1.04708 -0.00005 0.00180 -0.00649 -0.00468 1.04239 D37 0.95386 -0.00031 0.00180 -0.00873 -0.00691 0.94694 D38 -1.07333 0.00004 0.00187 -0.00550 -0.00363 -1.07696 D39 3.13287 0.00025 -0.00050 -0.00131 -0.00182 3.13105 D40 -1.17196 -0.00030 0.00133 -0.00755 -0.00620 -1.17816 D41 3.08403 0.00005 0.00140 -0.00432 -0.00291 3.08112 D42 1.00705 0.00026 -0.00097 -0.00013 -0.00110 1.00595 D43 3.09969 -0.00036 0.00144 -0.00773 -0.00628 3.09341 D44 1.07250 -0.00001 0.00151 -0.00450 -0.00299 1.06951 D45 -1.00448 0.00020 -0.00086 -0.00031 -0.00118 -1.00566 D46 -0.96171 -0.00010 -0.00861 0.01691 0.00824 -0.95347 D47 -3.08736 0.00009 0.00008 0.01399 0.01404 -3.07332 D48 1.19765 0.00037 0.00690 0.02304 0.03003 1.22767 D49 1.07482 -0.00024 -0.00931 0.01383 0.00446 1.07927 D50 -1.05083 -0.00005 -0.00063 0.01092 0.01025 -1.04058 D51 -3.04901 0.00023 0.00619 0.01996 0.02624 -3.02277 D52 -3.11734 -0.00001 -0.00814 0.01600 0.00779 -3.10955 D53 1.04019 0.00018 0.00055 0.01308 0.01359 1.05378 D54 -0.95799 0.00046 0.00736 0.02213 0.02958 -0.92841 D55 1.00372 -0.00002 0.00630 -0.00476 0.00154 1.00526 D56 3.10674 -0.00002 0.00666 -0.00482 0.00184 3.10858 D57 -1.07835 -0.00001 0.00565 -0.00411 0.00154 -1.07681 D58 3.13926 -0.00007 0.00205 -0.00031 0.00175 3.14101 D59 -1.04091 -0.00007 0.00241 -0.00037 0.00204 -1.03886 D60 1.05719 -0.00005 0.00140 0.00034 0.00174 1.05894 D61 -1.06713 0.00009 0.00388 0.00068 0.00456 -1.06257 D62 1.03589 0.00009 0.00424 0.00062 0.00486 1.04075 D63 3.13399 0.00010 0.00323 0.00133 0.00456 3.13855 Item Value Threshold Converged? Maximum Force 0.002225 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.049607 0.001800 NO RMS Displacement 0.008037 0.001200 NO Predicted change in Energy=-8.635650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002317 0.002765 0.009091 2 6 0 0.000799 0.001688 1.546979 3 6 0 1.434056 -0.002722 2.092680 4 6 0 2.239770 1.171885 1.523048 5 6 0 2.261212 1.200484 -0.023911 6 6 0 0.812744 1.176205 -0.534460 7 35 0 0.765406 1.083562 -2.536647 8 1 0 0.318079 2.127633 -0.317422 9 1 0 2.745430 0.277208 -0.374295 10 6 0 3.066588 2.401437 -0.532892 11 1 0 4.089664 2.372293 -0.140620 12 1 0 3.116320 2.412878 -1.624717 13 1 0 2.610915 3.344855 -0.204918 14 1 0 1.814134 2.118180 1.890279 15 1 0 3.274615 1.139125 1.887236 16 1 0 1.924206 -0.948702 1.820445 17 1 0 1.426496 0.042056 3.188853 18 1 0 -0.529758 0.891067 1.917185 19 1 0 -0.557525 -0.869115 1.912188 20 1 0 0.436199 -0.932439 -0.362406 21 1 0 -1.025090 0.049847 -0.379932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537891 0.000000 3 C 2.530719 1.533634 0.000000 4 C 2.947178 2.526445 1.534066 0.000000 5 C 2.561090 3.002378 2.571351 1.547372 0.000000 6 C 1.528638 2.524111 2.945804 2.503949 1.536004 7 Br 2.870244 4.293143 4.801851 4.320031 2.926593 8 H 2.173552 2.845400 3.404763 2.827309 2.172906 9 H 2.787906 3.361578 2.807851 2.157788 1.099852 10 C 3.932626 4.414037 3.916474 2.534228 1.532965 11 H 4.730896 5.018623 4.204828 2.762404 2.174855 12 H 4.266599 5.057664 4.741748 3.495258 2.182588 13 H 4.247863 4.588966 4.227319 2.800966 2.180226 14 H 3.363531 2.808127 2.164174 1.100681 2.169371 15 H 3.944239 3.482443 2.175702 1.097548 2.164078 16 H 2.810300 2.162758 1.099654 2.164467 2.852056 17 H 3.486250 2.174855 1.097114 2.170907 3.515759 18 H 2.169815 1.099790 2.164768 2.811491 3.413664 19 H 2.165689 1.096996 2.179359 3.484533 3.997123 20 H 1.097686 2.169774 2.808476 3.352012 2.827474 21 H 1.095272 2.183518 3.487688 3.942031 3.500070 6 7 8 9 10 6 C 0.000000 7 Br 2.004888 0.000000 8 H 1.094081 2.493019 0.000000 9 H 2.137551 3.040800 3.052760 0.000000 10 C 2.565348 3.323743 2.770505 2.154215 0.000000 11 H 3.510546 4.295633 3.783645 2.500189 1.096089 12 H 2.832751 2.850525 3.101700 2.502439 1.093017 13 H 2.836381 3.735815 2.598343 3.075262 1.097835 14 H 2.787375 4.665613 2.666874 3.063460 2.742378 15 H 3.453519 5.086252 3.818216 2.477390 2.737467 16 H 3.360976 4.945419 4.076023 2.644645 4.250490 17 H 3.940311 5.856887 4.227551 3.806693 4.701911 18 H 2.809658 4.642319 2.690983 4.044077 4.606278 19 H 3.470888 5.035397 3.836449 4.177508 5.459773 20 H 2.148899 2.983279 3.062681 2.606902 4.250028 21 H 2.161063 2.987617 2.474915 3.777373 4.721779 11 12 13 14 15 11 H 0.000000 12 H 1.775272 0.000000 13 H 1.771075 1.771961 0.000000 14 H 3.060582 3.760018 2.555277 0.000000 15 H 2.509424 3.739160 3.111727 1.758283 0.000000 16 H 4.423120 4.958881 4.796697 3.069651 2.487386 17 H 4.858792 5.625546 4.881497 2.479283 2.512630 18 H 5.269501 5.306116 4.515332 2.645819 3.812568 19 H 6.026368 6.064513 5.681434 3.814338 4.326540 20 H 4.931353 4.468514 4.800982 4.034795 4.172394 21 H 5.622430 4.927949 4.910014 4.182469 4.981369 16 17 18 19 20 16 H 0.000000 17 H 1.761210 0.000000 18 H 3.068558 2.482919 0.000000 19 H 2.484701 2.529120 1.760408 0.000000 20 H 2.641831 3.813368 3.074863 2.482998 0.000000 21 H 3.812756 4.329730 2.495947 2.513349 1.760840 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 0.632338 -1.503631 -0.017725 2 6 0 2.138739 -1.507356 0.291873 3 6 0 2.838515 -0.315894 -0.373533 4 6 0 2.176751 1.005887 0.036740 5 6 0 0.659684 1.045304 -0.265440 6 6 0 -0.002619 -0.174792 0.391849 7 35 0 -1.953047 -0.257889 -0.064770 8 1 0 -0.006175 -0.063996 1.480300 9 1 0 0.526759 0.941803 -1.352313 10 6 0 0.052860 2.381097 0.178863 11 1 0 0.559407 3.217239 -0.316806 12 1 0 -1.012429 2.432968 -0.060209 13 1 0 0.163752 2.519601 1.262266 14 1 0 2.329053 1.170894 1.114272 15 1 0 2.657756 1.849961 -0.473929 16 1 0 2.786593 -0.427249 -1.466301 17 1 0 3.903499 -0.301607 -0.110353 18 1 0 2.291422 -1.461275 1.380038 19 1 0 2.577921 -2.454513 -0.044895 20 1 0 0.475483 -1.651762 -1.094000 21 1 0 0.126005 -2.329646 0.493103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3156357 0.8691739 0.6633047 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 620.0340858496 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-13362/510023/Gau-24621.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 0.000199941 0.000261221 -0.000165844 2 6 -0.000182064 -0.000364219 0.000334556 3 6 -0.000013884 0.000112102 -0.000045447 4 6 0.000172561 -0.000028636 0.000423455 5 6 -0.000526254 0.000033322 -0.000374338 6 6 0.000406296 -0.000149937 0.000809310 7 35 0.000169465 0.000189883 -0.001009354 8 1 -0.000011085 0.000049136 0.000017884 9 1 0.000045344 -0.000036040 0.000051607 10 6 -0.000236650 -0.000030191 -0.000040591 11 1 -0.000114109 -0.000106355 -0.000001243 12 1 -0.000010186 0.000009296 -0.000144624 13 1 0.000011360 -0.000015164 0.000008086 14 1 -0.000031632 -0.000003273 -0.000019597 15 1 0.000008107 0.000017052 -0.000024812 16 1 -0.000029826 0.000019744 -0.000012055 17 1 0.000032268 -0.000000790 0.000035941 18 1 0.000031250 -0.000000013 -0.000045377 19 1 -0.000022914 0.000009322 0.000038457 20 1 -0.000035204 -0.000085194 0.000116342 21 1 0.000137216 0.000118735 0.000047645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009354 RMS 0.000224112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000995199 RMS 0.000151393 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 2.5674D-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 0.27753 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 0.34119 0.34224 Eigenvalues --- 0.34298 0.34649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.93078847D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95488 0.14270 -0.09758 Iteration 1 RMS(Cart)= 0.00234869 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 2.90619 0.00030 -0.00036 0.00188 0.00152 2.90772 R2 2.88871 -0.00003 -0.00078 -0.00042 -0.00118 2.88752 R3 2.07433 0.00002 0.00009 -0.00015 -0.00007 2.07426 R4 2.06976 -0.00014 0.00007 -0.00051 -0.00043 2.06933 R5 2.89815 0.00004 0.00028 0.00011 0.00038 2.89852 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 2.89896 0.00002 0.00023 -0.00002 0.00019 2.89916 R9 2.07804 -0.00003 -0.00002 -0.00005 -0.00007 2.07797 R10 2.07324 0.00004 0.00003 0.00003 0.00006 2.07331 R11 2.92411 0.00039 -0.00043 0.00171 0.00128 2.92539 R12 2.07998 0.00000 0.00004 -0.00007 -0.00003 2.07996 R13 2.07406 -0.00000 -0.00009 0.00010 0.00002 2.07408 R14 2.90263 -0.00074 -0.00118 -0.00229 -0.00345 2.89918 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 3.78869 0.00100 0.00094 0.00556 0.00650 3.79519 R18 2.06751 0.00005 0.00003 -0.00022 -0.00019 2.06732 R19 2.07131 -0.00010 0.00001 -0.00028 -0.00027 2.07104 R20 2.06550 0.00014 0.00011 0.00020 0.00031 2.06581 R21 2.07461 -0.00002 0.00000 -0.00005 -0.00005 2.07456 A1 1.93375 0.00024 -0.00178 0.00204 0.00029 1.93404 A2 1.91456 -0.00018 0.00021 -0.00098 -0.00078 1.91378 A3 1.93596 -0.00002 0.00042 -0.00073 -0.00031 1.93565 A4 1.89723 0.00004 0.00079 0.00033 0.00111 1.89834 A5 1.91623 -0.00016 0.00040 -0.00112 -0.00074 1.91550 A6 1.86446 0.00007 0.00005 0.00040 0.00045 1.86492 A7 1.93662 -0.00019 0.00020 -0.00022 -0.00002 1.93660 A8 1.91248 0.00001 0.00014 -0.00089 -0.00075 1.91173 A9 1.90969 0.00010 -0.00079 0.00165 0.00086 1.91054 A10 1.91070 0.00003 -0.00001 -0.00051 -0.00051 1.91018 A11 1.93361 0.00008 0.00036 0.00007 0.00043 1.93404 A12 1.85912 -0.00003 0.00009 -0.00011 -0.00002 1.85909 A13 1.93533 -0.00004 0.00021 0.00043 0.00062 1.93595 A14 1.90810 -0.00001 -0.00027 -0.00019 -0.00045 1.90765 A15 1.92726 0.00004 0.00019 0.00000 0.00020 1.92746 A16 1.90991 0.00001 -0.00024 -0.00004 -0.00027 1.90964 A17 1.92130 0.00001 0.00015 -0.00023 -0.00007 1.92123 A18 1.86036 -0.00001 -0.00007 0.00001 -0.00006 1.86030 A19 1.97431 -0.00005 -0.00019 -0.00059 -0.00079 1.97352 A20 1.90847 -0.00001 0.00014 -0.00015 -0.00001 1.90847 A21 1.92745 0.00006 0.00037 0.00008 0.00045 1.92791 A22 1.89972 0.00001 0.00023 -0.00034 -0.00010 1.89961 A23 1.89570 -0.00000 -0.00070 0.00095 0.00025 1.89595 A24 1.85414 0.00000 0.00017 0.00008 0.00025 1.85439 A25 1.89541 0.00019 -0.00155 0.00135 -0.00017 1.89524 A26 1.88502 -0.00009 0.00029 -0.00067 -0.00039 1.88463 A27 1.93231 0.00012 0.00106 0.00024 0.00128 1.93359 A28 1.87131 0.00006 0.00067 -0.00023 0.00043 1.87174 A29 1.97954 -0.00033 -0.00060 -0.00066 -0.00127 1.97826 A30 1.89713 0.00005 0.00018 -0.00006 0.00012 1.89725 A31 1.97877 -0.00012 0.00066 0.00018 0.00077 1.97954 A32 1.88288 0.00042 -0.00146 0.00332 0.00187 1.88475 A33 1.93471 0.00000 0.00243 -0.00142 0.00085 1.93556 A34 1.93364 -0.00027 -0.00228 0.00059 -0.00169 1.93195 A35 1.92482 0.00005 0.00227 -0.00142 0.00069 1.92551 A36 1.80043 -0.00007 -0.00164 -0.00126 -0.00283 1.79760 A37 1.92913 -0.00017 0.00023 -0.00123 -0.00101 1.92813 A38 1.94310 0.00003 -0.00033 0.00020 -0.00013 1.94298 A39 1.93475 0.00003 0.00002 0.00023 0.00025 1.93500 A40 1.89157 0.00006 0.00015 0.00022 0.00037 1.89194 A41 1.87900 0.00007 0.00008 0.00020 0.00027 1.87928 A42 1.88421 -0.00000 -0.00014 0.00043 0.00029 1.88450 D1 -0.96574 0.00001 -0.00032 0.00289 0.00256 -0.96317 D2 1.14624 -0.00006 -0.00010 0.00153 0.00142 1.14766 D3 -3.10459 -0.00004 -0.00037 0.00182 0.00145 -3.10314 D4 1.12897 0.00010 -0.00034 0.00396 0.00363 1.13260 D5 -3.04223 0.00002 -0.00012 0.00260 0.00248 -3.03975 D6 -1.00988 0.00005 -0.00039 0.00290 0.00251 -1.00737 D7 -3.09863 0.00005 0.00011 0.00341 0.00351 -3.09512 D8 -0.98666 -0.00002 0.00032 0.00205 0.00237 -0.98429 D9 1.04570 0.00001 0.00006 0.00234 0.00240 1.04809 D10 0.98399 -0.00000 0.00327 -0.00322 0.00008 0.98408 D11 3.13206 -0.00012 -0.00027 0.00005 -0.00020 3.13187 D12 -1.19182 0.00002 -0.00171 -0.00035 -0.00210 -1.19391 D13 -1.12104 0.00004 0.00361 -0.00349 0.00015 -1.12089 D14 1.02703 -0.00008 0.00007 -0.00021 -0.00013 1.02690 D15 2.98633 0.00007 -0.00137 -0.00062 -0.00203 2.98431 D16 3.12837 0.00002 0.00289 -0.00354 -0.00062 3.12775 D17 -1.00675 -0.00010 -0.00065 -0.00026 -0.00090 -1.00765 D18 0.95256 0.00005 -0.00209 -0.00066 -0.00280 0.94976 D19 0.96287 -0.00007 -0.00075 -0.00137 -0.00213 0.96075 D20 -1.14443 -0.00005 -0.00042 -0.00147 -0.00189 -1.14631 D21 3.09731 -0.00006 -0.00029 -0.00136 -0.00165 3.09565 D22 -1.15016 0.00002 -0.00106 0.00022 -0.00084 -1.15099 D23 3.02573 0.00004 -0.00072 0.00012 -0.00060 3.02514 D24 0.98428 0.00003 -0.00059 0.00023 -0.00037 0.98391 D25 3.08780 -0.00001 -0.00137 0.00062 -0.00075 3.08705 D26 0.98050 0.00001 -0.00104 0.00053 -0.00051 0.97999 D27 -1.06095 -0.00000 -0.00091 0.00063 -0.00028 -1.06123 D28 -0.97412 0.00003 0.00062 -0.00018 0.00044 -0.97368 D29 1.14606 -0.00000 0.00089 -0.00112 -0.00023 1.14583 D30 -3.10290 0.00003 0.00140 -0.00107 0.00033 -3.10256 D31 1.13211 -0.00000 0.00027 -0.00018 0.00009 1.13220 D32 -3.03090 -0.00004 0.00054 -0.00111 -0.00058 -3.03147 D33 -0.99667 -0.00001 0.00105 -0.00106 -0.00001 -0.99668 D34 -3.11201 0.00000 0.00013 -0.00032 -0.00019 -3.11220 D35 -0.99184 -0.00003 0.00040 -0.00126 -0.00085 -0.99269 D36 1.04239 -0.00000 0.00091 -0.00120 -0.00029 1.04210 D37 0.94694 0.00007 0.00101 0.00021 0.00123 0.94817 D38 -1.07696 -0.00005 0.00089 0.00013 0.00102 -1.07595 D39 3.13105 -0.00013 -0.00011 0.00048 0.00037 3.13142 D40 -1.17816 0.00011 0.00080 0.00103 0.00183 -1.17633 D41 3.08112 -0.00001 0.00068 0.00095 0.00162 3.08274 D42 1.00595 -0.00009 -0.00033 0.00130 0.00097 1.00692 D43 3.09341 0.00010 0.00084 0.00061 0.00146 3.09487 D44 1.06951 -0.00002 0.00072 0.00053 0.00125 1.07076 D45 -1.00566 -0.00009 -0.00028 0.00088 0.00059 -1.00507 D46 -0.95347 0.00007 -0.00372 0.00186 -0.00190 -0.95537 D47 -3.07332 -0.00019 -0.00060 -0.00302 -0.00363 -3.07695 D48 1.22767 0.00002 0.00133 -0.00101 0.00036 1.22803 D49 1.07927 0.00009 -0.00382 0.00164 -0.00221 1.07706 D50 -1.04058 -0.00017 -0.00071 -0.00323 -0.00394 -1.04452 D51 -3.02277 0.00004 0.00122 -0.00122 0.00004 -3.02273 D52 -3.10955 -0.00000 -0.00352 0.00101 -0.00254 -3.11210 D53 1.05378 -0.00026 -0.00040 -0.00387 -0.00428 1.04950 D54 -0.92841 -0.00005 0.00153 -0.00186 -0.00029 -0.92870 D55 1.00526 -0.00002 0.00238 0.00161 0.00398 1.00924 D56 3.10858 -0.00004 0.00251 0.00118 0.00368 3.11226 D57 -1.07681 -0.00001 0.00213 0.00201 0.00413 -1.07268 D58 3.14101 0.00008 0.00072 0.00307 0.00380 -3.13838 D59 -1.03886 0.00006 0.00085 0.00265 0.00350 -1.03536 D60 1.05894 0.00009 0.00047 0.00348 0.00395 1.06289 D61 -1.06257 -0.00001 0.00130 0.00232 0.00362 -1.05895 D62 1.04075 -0.00003 0.00143 0.00190 0.00332 1.04407 D63 3.13855 -0.00000 0.00105 0.00272 0.00377 -3.14087 Item Value Threshold Converged? Maximum Force 0.000995 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.010380 0.001800 NO RMS Displacement 0.002350 0.001200 NO Predicted change in Energy=-9.467202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001490 0.003282 0.008650 2 6 0 0.000807 -0.000072 1.547342 3 6 0 1.433973 -0.002380 2.093852 4 6 0 2.239298 1.172765 1.524504 5 6 0 2.260872 1.200242 -0.023153 6 6 0 0.814059 1.176477 -0.532932 7 35 0 0.769767 1.089055 -2.538865 8 1 0 0.319503 2.128142 -0.317200 9 1 0 2.744810 0.276417 -0.372423 10 6 0 3.065390 2.400170 -0.534661 11 1 0 4.089529 2.368902 -0.145744 12 1 0 3.111231 2.411599 -1.626820 13 1 0 2.612236 3.344086 -0.204717 14 1 0 1.812445 2.118829 1.890869 15 1 0 3.274054 1.141167 1.889076 16 1 0 1.925117 -0.947885 1.821913 17 1 0 1.426002 0.042453 3.190053 18 1 0 -0.530850 0.888485 1.917784 19 1 0 -0.556758 -0.871689 1.911860 20 1 0 0.435839 -0.932304 -0.363179 21 1 0 -1.023892 0.052450 -0.380443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538697 0.000000 3 C 2.531531 1.533833 0.000000 4 C 2.947309 2.527233 1.534168 0.000000 5 C 2.559689 3.002516 2.571337 1.548051 0.000000 6 C 1.528011 2.524516 2.945164 2.502871 1.534180 7 Br 2.874643 4.298207 4.805671 4.321747 2.926528 8 H 2.173533 2.847346 3.405047 2.826700 2.171722 9 H 2.786033 3.360282 2.806873 2.158081 1.099836 10 C 3.930142 4.414472 3.916996 2.535569 1.532553 11 H 4.728259 5.019584 4.206037 2.764747 2.173656 12 H 4.261899 5.056302 4.741718 3.496543 2.182256 13 H 4.247123 4.590496 4.227358 2.800700 2.180020 14 H 3.362833 2.808876 2.164249 1.100666 2.169878 15 H 3.944613 3.483297 2.176128 1.097557 2.164867 16 H 2.811486 2.162569 1.099614 2.164328 2.851570 17 H 3.487204 2.175199 1.097147 2.170970 3.515989 18 H 2.169930 1.099736 2.164525 2.812331 3.414402 19 H 2.167049 1.097027 2.179869 3.485365 3.997026 20 H 1.097650 2.169885 2.810344 3.353674 2.827387 21 H 1.095042 2.183832 3.488014 3.941109 3.497822 6 7 8 9 10 6 C 0.000000 7 Br 2.008326 0.000000 8 H 1.093980 2.493639 0.000000 9 H 2.136275 3.042145 3.051893 0.000000 10 C 2.562405 3.317491 2.767884 2.153932 0.000000 11 H 3.507206 4.287874 3.781595 2.497629 1.095945 12 H 2.828271 2.839614 3.096643 2.503354 1.093179 13 H 2.835435 3.732038 2.597652 3.075109 1.097811 14 H 2.785608 4.665851 2.665433 3.063704 2.744490 15 H 3.452383 5.087321 3.817218 2.478361 2.739185 16 H 3.360455 4.949782 4.076241 2.643089 4.250075 17 H 3.939683 5.860591 4.227916 3.805947 4.703182 18 H 2.810289 4.646887 2.693512 4.043467 4.607887 19 H 3.471474 5.041144 3.838688 4.175697 5.459898 20 H 2.149145 2.988480 3.063002 2.606230 4.248450 21 H 2.159804 2.991747 2.473299 3.775359 4.717818 11 12 13 14 15 11 H 0.000000 12 H 1.775521 0.000000 13 H 1.771117 1.772260 0.000000 14 H 3.065198 3.761209 2.555856 0.000000 15 H 2.512533 3.741929 3.110438 1.758445 0.000000 16 H 4.422378 4.958503 4.795870 3.069557 2.487625 17 H 4.861510 5.626288 4.881843 2.479628 2.512968 18 H 5.272351 5.305549 4.518183 2.646791 3.813393 19 H 6.026869 6.062704 5.682885 3.815332 4.327497 20 H 4.928965 4.464998 4.800971 4.035492 4.174614 21 H 5.618550 4.921208 4.907869 4.180142 4.980800 16 17 18 19 20 16 H 0.000000 17 H 1.761162 0.000000 18 H 3.068096 2.482682 0.000000 19 H 2.484673 2.529975 1.760374 0.000000 20 H 2.644394 3.815237 3.074500 2.482886 0.000000 21 H 3.814144 4.330188 2.494773 2.515332 1.760924 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 0.636896 -1.503374 -0.018525 2 6 0 2.144268 -1.504919 0.290366 3 6 0 2.841404 -0.310304 -0.372613 4 6 0 2.175968 1.009522 0.038392 5 6 0 0.658429 1.044285 -0.265463 6 6 0 0.000129 -0.176115 0.391023 7 35 0 -1.954103 -0.259110 -0.064459 8 1 0 -0.005438 -0.065326 1.479364 9 1 0 0.527339 0.940098 -1.352476 10 6 0 0.045341 2.377020 0.177999 11 1 0 0.546941 3.214387 -0.320308 12 1 0 -1.020764 2.422728 -0.059432 13 1 0 0.157582 2.517986 1.260921 14 1 0 2.326473 1.173590 1.116305 15 1 0 2.654985 1.855597 -0.470855 16 1 0 2.790510 -0.420491 -1.465508 17 1 0 3.906220 -0.293429 -0.108770 18 1 0 2.296672 -1.460007 1.378564 19 1 0 2.585746 -2.450600 -0.047648 20 1 0 0.480450 -1.652922 -1.094627 21 1 0 0.132291 -2.329437 0.493442 --------------------------------------------------------------------- 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 619.9057202750 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-13362/510023/Gau-24621.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 0.000029202 0.000012424 0.000002910 2 6 -0.000034922 0.000004729 0.000107526 3 6 0.000008258 -0.000001939 -0.000076701 4 6 0.000071819 0.000003430 0.000133285 5 6 -0.000117004 0.000016028 -0.000065733 6 6 0.000014389 -0.000026660 -0.000003607 7 35 -0.000069120 -0.000051255 -0.000286949 8 1 -0.000061694 0.000052925 0.000113787 9 1 0.000074957 -0.000041473 0.000047548 10 6 0.000065954 0.000022566 0.000056152 11 1 0.000011585 0.000013128 -0.000002474 12 1 0.000028566 0.000014471 0.000035866 13 1 -0.000000583 -0.000002373 -0.000000804 14 1 -0.000008491 0.000010779 -0.000023215 15 1 -0.000019371 -0.000008137 -0.000037433 16 1 0.000011447 -0.000003940 0.000003162 17 1 -0.000001751 -0.000005370 0.000012555 18 1 -0.000011199 0.000014283 -0.000013328 19 1 0.000026988 0.000012733 -0.000064326 20 1 0.000003300 -0.000044419 0.000028602 21 1 -0.000022330 0.000008070 0.000033176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286949 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 0.000290366 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 5.8716D-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 0.05572 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 0.22603 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 0.34050 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=-1.57343906D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95372 0.06926 -0.03280 0.00982 Iteration 1 RMS(Cart)= 0.00070242 RMS(Int)= 0.00000214 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 2.90772 0.00000 0.00002 0.00000 0.00003 2.90774 R2 2.88752 0.00003 0.00000 -0.00001 -0.00001 2.88751 R3 2.07426 0.00003 -0.00003 0.00012 0.00009 2.07435 R4 2.06933 0.00001 0.00000 -0.00000 -0.00000 2.06933 R5 2.89852 -0.00002 -0.00006 0.00001 -0.00005 2.89847 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 2.89916 -0.00002 -0.00004 -0.00006 -0.00010 2.89906 R9 2.07797 0.00001 0.00001 0.00001 0.00001 2.07798 R10 2.07331 0.00001 -0.00001 0.00006 0.00005 2.07335 R11 2.92539 0.00004 0.00004 0.00021 0.00026 2.92565 R12 2.07996 0.00000 -0.00001 0.00003 0.00002 2.07997 R13 2.07408 -0.00003 0.00001 -0.00011 -0.00010 2.07399 R14 2.89918 0.00016 0.00019 -0.00001 0.00017 2.89935 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 3.79519 0.00029 -0.00005 0.00179 0.00174 3.79693 R18 2.06732 0.00010 -0.00005 0.00032 0.00027 2.06759 R19 2.07104 0.00001 0.00001 -0.00001 0.00000 2.07104 R20 2.06581 -0.00003 -0.00004 -0.00001 -0.00005 2.06576 R21 2.07456 -0.00000 0.00000 -0.00001 -0.00001 2.07455 A1 1.93404 0.00003 0.00012 -0.00001 0.00011 1.93415 A2 1.91378 -0.00002 0.00000 -0.00033 -0.00033 1.91345 A3 1.93565 -0.00004 -0.00001 -0.00040 -0.00041 1.93524 A4 1.89834 0.00002 -0.00016 0.00070 0.00055 1.89889 A5 1.91550 0.00000 0.00006 -0.00012 -0.00006 1.91544 A6 1.86492 0.00001 -0.00002 0.00018 0.00016 1.86508 A7 1.93660 0.00001 -0.00005 -0.00018 -0.00023 1.93637 A8 1.91173 -0.00000 0.00003 0.00003 0.00005 1.91178 A9 1.91054 -0.00004 0.00008 -0.00061 -0.00053 1.91002 A10 1.91018 0.00001 0.00004 0.00025 0.00029 1.91047 A11 1.93404 0.00001 -0.00008 0.00024 0.00016 1.93420 A12 1.85909 0.00001 -0.00001 0.00029 0.00028 1.85937 A13 1.93595 0.00002 -0.00007 -0.00000 -0.00006 1.93589 A14 1.90765 -0.00000 0.00007 -0.00000 0.00007 1.90771 A15 1.92746 -0.00001 -0.00005 0.00005 0.00000 1.92746 A16 1.90964 -0.00001 0.00006 -0.00006 -0.00000 1.90963 A17 1.92123 -0.00001 -0.00003 0.00006 0.00003 1.92126 A18 1.86030 0.00000 0.00002 -0.00005 -0.00003 1.86026 A19 1.97352 -0.00002 0.00006 -0.00013 -0.00007 1.97346 A20 1.90847 0.00003 -0.00002 0.00017 0.00015 1.90862 A21 1.92791 0.00000 -0.00008 0.00023 0.00015 1.92806 A22 1.89961 -0.00001 -0.00003 -0.00009 -0.00012 1.89949 A23 1.89595 -0.00001 0.00010 -0.00043 -0.00033 1.89562 A24 1.85439 0.00001 -0.00004 0.00027 0.00023 1.85462 A25 1.89524 0.00002 0.00012 -0.00004 0.00008 1.89532 A26 1.88463 -0.00001 -0.00004 -0.00059 -0.00063 1.88400 A27 1.93359 -0.00011 -0.00020 -0.00056 -0.00076 1.93283 A28 1.87174 -0.00000 -0.00010 0.00082 0.00071 1.87245 A29 1.97826 0.00010 0.00023 0.00035 0.00059 1.97885 A30 1.89725 0.00000 -0.00002 0.00002 -0.00000 1.89725 A31 1.97954 -0.00005 0.00010 -0.00011 -0.00001 1.97954 A32 1.88475 -0.00004 -0.00012 -0.00009 -0.00021 1.88454 A33 1.93556 -0.00004 -0.00017 -0.00026 -0.00042 1.93515 A34 1.93195 0.00011 0.00028 0.00022 0.00050 1.93245 A35 1.92551 0.00001 -0.00012 0.00012 0.00000 1.92552 A36 1.79760 0.00002 0.00000 0.00015 0.00015 1.79774 A37 1.92813 0.00001 0.00003 -0.00007 -0.00004 1.92809 A38 1.94298 0.00004 -0.00000 0.00023 0.00023 1.94321 A39 1.93500 -0.00001 -0.00001 -0.00002 -0.00003 1.93497 A40 1.89194 -0.00003 -0.00001 -0.00012 -0.00013 1.89181 A41 1.87928 -0.00001 -0.00003 -0.00003 -0.00005 1.87922 A42 1.88450 -0.00001 0.00002 -0.00001 0.00001 1.88451 D1 -0.96317 -0.00002 -0.00006 -0.00030 -0.00036 -0.96353 D2 1.14766 -0.00000 -0.00003 -0.00008 -0.00011 1.14754 D3 -3.10314 -0.00001 0.00002 -0.00006 -0.00005 -3.10319 D4 1.13260 0.00001 -0.00018 0.00036 0.00018 1.13278 D5 -3.03975 0.00002 -0.00015 0.00058 0.00042 -3.03933 D6 -1.00737 0.00002 -0.00010 0.00059 0.00049 -1.00687 D7 -3.09512 -0.00001 -0.00021 0.00013 -0.00008 -3.09520 D8 -0.98429 0.00000 -0.00018 0.00035 0.00017 -0.98412 D9 1.04809 -0.00001 -0.00013 0.00037 0.00024 1.04833 D10 0.98408 -0.00003 -0.00044 0.00027 -0.00017 0.98390 D11 3.13187 0.00005 -0.00009 0.00041 0.00031 3.13218 D12 -1.19391 0.00003 -0.00025 0.00041 0.00016 -1.19375 D13 -1.12089 -0.00003 -0.00041 0.00023 -0.00018 -1.12108 D14 1.02690 0.00005 -0.00007 0.00037 0.00030 1.02720 D15 2.98431 0.00003 -0.00022 0.00037 0.00015 2.98445 D16 3.12775 -0.00006 -0.00033 -0.00032 -0.00066 3.12709 D17 -1.00765 0.00002 0.00001 -0.00018 -0.00018 -1.00782 D18 0.94976 0.00000 -0.00015 -0.00018 -0.00033 0.94943 D19 0.96075 0.00002 0.00031 0.00029 0.00060 0.96135 D20 -1.14631 0.00001 0.00023 0.00037 0.00060 -1.14571 D21 3.09565 0.00002 0.00019 0.00041 0.00060 3.09625 D22 -1.15099 0.00001 0.00028 0.00021 0.00049 -1.15050 D23 3.02514 0.00001 0.00021 0.00029 0.00049 3.02563 D24 0.98391 0.00001 0.00017 0.00032 0.00049 0.98440 D25 3.08705 -0.00002 0.00032 -0.00045 -0.00012 3.08692 D26 0.97999 -0.00002 0.00025 -0.00037 -0.00012 0.97987 D27 -1.06123 -0.00002 0.00021 -0.00033 -0.00012 -1.06136 D28 -0.97368 -0.00001 -0.00017 -0.00021 -0.00038 -0.97406 D29 1.14583 -0.00001 -0.00018 -0.00029 -0.00047 1.14536 D30 -3.10256 0.00001 -0.00029 0.00028 -0.00001 -3.10257 D31 1.13220 -0.00000 -0.00009 -0.00025 -0.00034 1.13186 D32 -3.03147 -0.00000 -0.00010 -0.00033 -0.00043 -3.03190 D33 -0.99668 0.00002 -0.00021 0.00024 0.00003 -0.99665 D34 -3.11220 -0.00001 -0.00005 -0.00031 -0.00036 -3.11256 D35 -0.99269 -0.00001 -0.00006 -0.00039 -0.00045 -0.99314 D36 1.04210 0.00001 -0.00016 0.00017 0.00001 1.04211 D37 0.94817 -0.00000 -0.00029 0.00011 -0.00018 0.94799 D38 -1.07595 -0.00000 -0.00020 -0.00052 -0.00073 -1.07667 D39 3.13142 0.00006 -0.00004 0.00014 0.00010 3.13152 D40 -1.17633 -0.00002 -0.00028 0.00004 -0.00024 -1.17657 D41 3.08274 -0.00002 -0.00020 -0.00059 -0.00079 3.08195 D42 1.00692 0.00004 -0.00003 0.00007 0.00004 1.00696 D43 3.09487 -0.00002 -0.00027 -0.00001 -0.00027 3.09460 D44 1.07076 -0.00002 -0.00019 -0.00064 -0.00082 1.06993 D45 -1.00507 0.00005 -0.00002 0.00003 0.00001 -1.00506 D46 -0.95537 0.00003 0.00061 -0.00012 0.00049 -0.95487 D47 -3.07695 0.00004 0.00049 -0.00009 0.00040 -3.07655 D48 1.22803 -0.00005 0.00040 -0.00046 -0.00006 1.22797 D49 1.07706 0.00002 0.00057 -0.00040 0.00017 1.07723 D50 -1.04452 0.00003 0.00044 -0.00036 0.00008 -1.04444 D51 -3.02273 -0.00006 0.00036 -0.00074 -0.00038 -3.02311 D52 -3.11210 0.00008 0.00062 0.00039 0.00101 -3.11109 D53 1.04950 0.00009 0.00049 0.00043 0.00092 1.05042 D54 -0.92870 0.00000 0.00040 0.00005 0.00045 -0.92825 D55 1.00924 -0.00003 -0.00040 -0.00064 -0.00103 1.00821 D56 3.11226 -0.00004 -0.00039 -0.00068 -0.00107 3.11119 D57 -1.07268 -0.00003 -0.00038 -0.00055 -0.00092 -1.07360 D58 -3.13838 -0.00002 -0.00022 -0.00086 -0.00107 -3.13945 D59 -1.03536 -0.00002 -0.00021 -0.00090 -0.00111 -1.03647 D60 1.06289 -0.00002 -0.00020 -0.00077 -0.00096 1.06192 D61 -1.05895 0.00004 -0.00021 0.00040 0.00019 -1.05876 D62 1.04407 0.00004 -0.00021 0.00036 0.00016 1.04423 D63 -3.14087 0.00005 -0.00020 0.00049 0.00030 -3.14057 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003287 0.001800 NO RMS Displacement 0.000702 0.001200 YES Predicted change in Energy=-7.866277D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001624 0.003206 0.008805 2 6 0 0.000810 0.000299 1.547512 3 6 0 1.434125 -0.002414 2.093551 4 6 0 2.239372 1.172732 1.524229 5 6 0 2.260782 1.200209 -0.023566 6 6 0 0.813877 1.176168 -0.533340 7 35 0 0.768530 1.087937 -2.540139 8 1 0 0.319058 2.127840 -0.317516 9 1 0 2.745494 0.276462 -0.372239 10 6 0 3.065606 2.400441 -0.534089 11 1 0 4.089309 2.369360 -0.144004 12 1 0 3.112833 2.412169 -1.626158 13 1 0 2.611886 3.344189 -0.204464 14 1 0 1.812589 2.118868 1.890518 15 1 0 3.274237 1.141053 1.888330 16 1 0 1.925079 -0.947914 1.821230 17 1 0 1.426518 0.042125 3.189792 18 1 0 -0.530684 0.889037 1.917806 19 1 0 -0.556858 -0.871274 1.911763 20 1 0 0.435209 -0.932888 -0.362468 21 1 0 -1.024205 0.052587 -0.379788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538712 0.000000 3 C 2.531318 1.533805 0.000000 4 C 2.947263 2.527113 1.534117 0.000000 5 C 2.559755 3.002589 2.571351 1.548187 0.000000 6 C 1.528006 2.524617 2.945220 2.503126 1.534269 7 Br 2.875221 4.298981 4.806554 4.323153 2.927894 8 H 2.173337 2.847112 3.405085 2.826988 2.171911 9 H 2.786848 3.360804 2.806703 2.157788 1.099922 10 C 3.930568 4.414376 3.916623 2.535075 1.532623 11 H 4.728400 5.018915 4.204993 2.763547 2.173691 12 H 4.263338 5.057073 4.741783 3.496295 2.182462 13 H 4.247127 4.590070 4.227026 2.800424 2.180057 14 H 3.362772 2.808653 2.164323 1.100674 2.169914 15 H 3.944436 3.483217 2.176154 1.097506 2.164702 16 H 2.810996 2.162600 1.099621 2.164285 2.851386 17 H 3.487087 2.175195 1.097171 2.170968 3.516080 18 H 2.169996 1.099754 2.164727 2.812222 3.414386 19 H 2.166621 1.096956 2.179904 3.485261 3.996953 20 H 1.097698 2.169693 2.809920 3.353843 2.828016 21 H 1.095041 2.183547 3.487667 3.940931 3.497866 6 7 8 9 10 6 C 0.000000 7 Br 2.009249 0.000000 8 H 1.094124 2.494690 0.000000 9 H 2.136954 3.044120 3.052571 0.000000 10 C 2.563032 3.320160 2.768527 2.154055 0.000000 11 H 3.507670 4.290814 3.781962 2.497629 1.095948 12 H 2.829691 2.843362 3.098155 2.503696 1.093152 13 H 2.835721 3.734168 2.597950 3.075215 1.097804 14 H 2.785893 4.667290 2.665733 3.063468 2.743730 15 H 3.452404 5.088489 3.817406 2.477349 2.738193 16 H 3.360133 4.950135 4.076004 2.642629 4.249684 17 H 3.939936 5.861636 4.228225 3.805611 4.702717 18 H 2.810410 4.647665 2.693206 4.043871 4.607540 19 H 3.471233 5.041288 3.838177 4.176062 5.459722 20 H 2.149582 2.989495 3.063262 2.607689 4.249650 21 H 2.159758 2.992150 2.472834 3.776349 4.718345 11 12 13 14 15 11 H 0.000000 12 H 1.775421 0.000000 13 H 1.771080 1.772236 0.000000 14 H 3.063573 3.760807 2.555237 0.000000 15 H 2.510670 3.740777 3.110033 1.758562 0.000000 16 H 4.421578 4.958367 4.795550 3.069627 2.487673 17 H 4.860110 5.626200 4.881567 2.479924 2.513068 18 H 5.271314 5.306112 4.517471 2.646537 3.813372 19 H 6.026173 6.063375 5.682384 3.815191 4.327506 20 H 4.930012 4.467212 4.801695 4.035633 4.174614 21 H 5.618813 4.923022 4.907804 4.179857 4.980534 16 17 18 19 20 16 H 0.000000 17 H 1.761165 0.000000 18 H 3.068303 2.483112 0.000000 19 H 2.484770 2.530107 1.760516 0.000000 20 H 2.643573 3.814695 3.074412 2.481959 0.000000 21 H 3.813628 4.329902 2.494424 2.514585 1.761066 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 0.636334 -1.503417 -0.018281 2 6 0 2.143701 -1.505774 0.290707 3 6 0 2.841319 -0.311850 -0.372943 4 6 0 2.176997 1.008462 0.038114 5 6 0 0.659293 1.044269 -0.265485 6 6 0 0.000153 -0.175797 0.390987 7 35 0 -1.955033 -0.258600 -0.064503 8 1 0 -0.005125 -0.065152 1.479489 9 1 0 0.528638 0.940807 -1.352707 10 6 0 0.048264 2.377938 0.178257 11 1 0 0.551523 3.214614 -0.319542 12 1 0 -1.017640 2.425796 -0.059523 13 1 0 0.160409 2.518319 1.261258 14 1 0 2.327692 1.172577 1.116002 15 1 0 2.656180 1.854174 -0.471469 16 1 0 2.789800 -0.422221 -1.465797 17 1 0 3.906311 -0.295659 -0.109668 18 1 0 2.296124 -1.460679 1.378913 19 1 0 2.584105 -2.451887 -0.047267 20 1 0 0.480204 -1.653603 -1.094389 21 1 0 0.131577 -2.329082 0.494176 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3187844 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 619.7797172704 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-13362/510023/Gau-24621.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 -0.000006603 -0.000004875 -0.000003530 2 6 0.000009362 0.000008959 0.000036055 3 6 -0.000004442 0.000013445 -0.000000899 4 6 -0.000006495 0.000003250 0.000058248 5 6 -0.000026668 0.000003662 -0.000021748 6 6 0.000027175 -0.000012144 -0.000070001 7 35 0.000005658 -0.000002057 -0.000013835 8 1 0.000003691 -0.000008578 0.000039366 9 1 -0.000009825 0.000005407 -0.000002691 10 6 0.000002019 0.000000004 0.000002065 11 1 0.000005377 0.000001701 -0.000002163 12 1 0.000002009 0.000006216 -0.000004044 13 1 -0.000004181 -0.000000842 -0.000004169 14 1 0.000000424 -0.000004041 -0.000001461 15 1 -0.000003833 -0.000002924 -0.000008869 16 1 0.000001019 -0.000002433 0.000001686 17 1 0.000002366 -0.000004141 0.000002575 18 1 0.000006034 -0.000005114 -0.000000009 19 1 0.000004026 -0.000003288 -0.000006546 20 1 0.000004368 0.000011928 0.000002028 21 1 -0.000011480 -0.000004134 -0.000002058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070001 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 0.000047976 RMS 0.000007649 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 --- 0.15761 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 0.34274 Eigenvalues --- 0.34594 0.34933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.86148518D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03731 -0.03526 -0.01566 0.01104 0.00257 Iteration 1 RMS(Cart)= 0.00011768 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 2.90774 0.00003 -0.00003 0.00014 0.00011 2.90785 R2 2.88751 0.00001 0.00012 -0.00008 0.00005 2.88756 R3 2.07435 -0.00001 0.00002 -0.00004 -0.00002 2.07432 R4 2.06933 0.00001 0.00001 0.00003 0.00004 2.06937 R5 2.89847 -0.00001 0.00000 -0.00004 -0.00004 2.89843 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 2.89906 -0.00001 -0.00000 -0.00004 -0.00004 2.89902 R9 2.07798 0.00000 0.00000 0.00001 0.00001 2.07799 R10 2.07335 0.00000 0.00001 0.00000 0.00001 2.07336 R11 2.92565 0.00005 -0.00002 0.00019 0.00017 2.92582 R12 2.07997 -0.00000 0.00000 -0.00002 -0.00001 2.07996 R13 2.07399 -0.00001 -0.00001 -0.00002 -0.00002 2.07396 R14 2.89935 -0.00002 0.00010 -0.00015 -0.00005 2.89930 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 3.79693 0.00001 -0.00023 0.00020 -0.00003 3.79690 R18 2.06759 -0.00000 0.00005 -0.00004 0.00001 2.06761 R19 2.07104 0.00001 -0.00000 0.00002 0.00002 2.07106 R20 2.06576 0.00000 0.00001 0.00000 0.00001 2.06577 R21 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07454 A1 1.93415 0.00000 0.00009 -0.00006 0.00003 1.93418 A2 1.91345 0.00000 -0.00001 -0.00001 -0.00002 1.91343 A3 1.93524 -0.00000 -0.00004 0.00003 -0.00001 1.93523 A4 1.89889 -0.00001 0.00002 -0.00011 -0.00008 1.89880 A5 1.91544 0.00000 -0.00007 0.00013 0.00006 1.91550 A6 1.86508 0.00000 -0.00000 0.00002 0.00002 1.86510 A7 1.93637 0.00001 0.00001 0.00004 0.00005 1.93642 A8 1.91178 0.00000 -0.00001 0.00005 0.00004 1.91182 A9 1.91002 -0.00001 -0.00003 -0.00009 -0.00012 1.90990 A10 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A11 1.93420 -0.00000 0.00002 -0.00003 -0.00001 1.93418 A12 1.85937 0.00000 0.00001 0.00003 0.00005 1.85942 A13 1.93589 -0.00000 0.00001 -0.00004 -0.00003 1.93586 A14 1.90771 -0.00000 -0.00001 -0.00001 -0.00002 1.90769 A15 1.92746 0.00000 0.00001 0.00002 0.00004 1.92750 A16 1.90963 0.00000 -0.00001 0.00001 -0.00000 1.90963 A17 1.92126 0.00000 0.00001 0.00004 0.00005 1.92131 A18 1.86026 -0.00000 -0.00001 -0.00003 -0.00003 1.86023 A19 1.97346 0.00000 -0.00000 -0.00001 -0.00001 1.97345 A20 1.90862 0.00000 0.00001 0.00003 0.00004 1.90866 A21 1.92806 -0.00000 0.00001 -0.00002 -0.00001 1.92804 A22 1.89949 -0.00000 -0.00000 0.00004 0.00004 1.89953 A23 1.89562 -0.00000 -0.00003 -0.00007 -0.00010 1.89552 A24 1.85462 0.00000 0.00002 0.00004 0.00005 1.85467 A25 1.89532 0.00001 0.00008 -0.00000 0.00007 1.89539 A26 1.88400 0.00000 -0.00001 0.00000 -0.00000 1.88399 A27 1.93283 -0.00000 -0.00003 0.00002 -0.00001 1.93283 A28 1.87245 -0.00001 0.00002 -0.00011 -0.00008 1.87237 A29 1.97885 0.00000 -0.00006 0.00009 0.00004 1.97888 A30 1.89725 0.00000 -0.00001 -0.00001 -0.00002 1.89722 A31 1.97954 -0.00000 -0.00018 0.00010 -0.00008 1.97946 A32 1.88454 0.00001 0.00018 -0.00003 0.00015 1.88469 A33 1.93515 -0.00001 -0.00017 -0.00007 -0.00023 1.93492 A34 1.93245 -0.00000 0.00010 -0.00001 0.00008 1.93254 A35 1.92552 -0.00001 -0.00017 -0.00004 -0.00020 1.92532 A36 1.79774 0.00001 0.00028 0.00004 0.00032 1.79806 A37 1.92809 0.00000 -0.00002 0.00005 0.00003 1.92812 A38 1.94321 0.00001 0.00005 0.00001 0.00005 1.94326 A39 1.93497 -0.00000 -0.00000 -0.00002 -0.00003 1.93494 A40 1.89181 -0.00001 -0.00002 -0.00001 -0.00004 1.89177 A41 1.87922 0.00000 0.00000 0.00002 0.00002 1.87925 A42 1.88451 -0.00000 -0.00001 -0.00004 -0.00005 1.88446 D1 -0.96353 0.00000 -0.00002 0.00001 -0.00001 -0.96354 D2 1.14754 0.00000 -0.00002 0.00007 0.00005 1.14759 D3 -3.10319 0.00000 -0.00003 0.00008 0.00006 -3.10313 D4 1.13278 -0.00000 0.00006 -0.00016 -0.00010 1.13268 D5 -3.03933 -0.00000 0.00006 -0.00011 -0.00005 -3.03938 D6 -1.00687 -0.00000 0.00005 -0.00009 -0.00004 -1.00691 D7 -3.09520 -0.00000 0.00003 -0.00012 -0.00009 -3.09529 D8 -0.98412 -0.00000 0.00003 -0.00007 -0.00004 -0.98416 D9 1.04833 -0.00000 0.00002 -0.00005 -0.00003 1.04830 D10 0.98390 -0.00001 -0.00001 -0.00005 -0.00006 0.98385 D11 3.13218 -0.00001 0.00012 -0.00001 0.00011 3.13229 D12 -1.19375 0.00001 0.00046 -0.00002 0.00045 -1.19330 D13 -1.12108 -0.00001 -0.00007 0.00007 -0.00000 -1.12108 D14 1.02720 -0.00000 0.00006 0.00010 0.00016 1.02736 D15 2.98445 0.00001 0.00040 0.00010 0.00050 2.98496 D16 3.12709 -0.00001 -0.00005 0.00003 -0.00001 3.12708 D17 -1.00782 -0.00000 0.00009 0.00007 0.00015 -1.00767 D18 0.94943 0.00001 0.00043 0.00006 0.00049 0.94993 D19 0.96135 0.00000 -0.00007 0.00006 -0.00001 0.96134 D20 -1.14571 0.00000 -0.00005 0.00007 0.00002 -1.14569 D21 3.09625 0.00000 -0.00004 0.00010 0.00005 3.09631 D22 -1.15050 -0.00000 -0.00006 -0.00003 -0.00009 -1.15059 D23 3.02563 -0.00000 -0.00005 -0.00001 -0.00006 3.02557 D24 0.98440 0.00000 -0.00004 0.00001 -0.00003 0.98438 D25 3.08692 -0.00000 -0.00009 -0.00005 -0.00014 3.08679 D26 0.97987 -0.00000 -0.00007 -0.00003 -0.00010 0.97976 D27 -1.06136 -0.00000 -0.00007 -0.00001 -0.00007 -1.06143 D28 -0.97406 0.00000 0.00004 -0.00000 0.00004 -0.97402 D29 1.14536 0.00000 0.00004 0.00006 0.00011 1.14547 D30 -3.10257 0.00001 0.00007 0.00012 0.00019 -3.10239 D31 1.13186 -0.00000 0.00003 -0.00003 -0.00000 1.13186 D32 -3.03190 -0.00000 0.00003 0.00004 0.00006 -3.03184 D33 -0.99665 0.00000 0.00006 0.00009 0.00014 -0.99651 D34 -3.11256 -0.00000 0.00002 -0.00003 -0.00002 -3.11258 D35 -0.99314 -0.00000 0.00002 0.00003 0.00005 -0.99309 D36 1.04211 0.00000 0.00004 0.00008 0.00013 1.04223 D37 0.94799 0.00000 0.00007 -0.00005 0.00002 0.94801 D38 -1.07667 0.00000 0.00001 0.00008 0.00009 -1.07659 D39 3.13152 0.00000 0.00003 0.00008 0.00012 3.13164 D40 -1.17657 -0.00000 0.00007 -0.00011 -0.00004 -1.17661 D41 3.08195 0.00000 -0.00000 0.00002 0.00002 3.08197 D42 1.00696 0.00000 0.00003 0.00002 0.00005 1.00701 D43 3.09460 -0.00000 0.00006 -0.00013 -0.00007 3.09453 D44 1.06993 0.00000 -0.00000 -0.00001 -0.00001 1.06993 D45 -1.00506 0.00000 0.00003 -0.00000 0.00002 -1.00503 D46 -0.95487 0.00001 -0.00001 0.00004 0.00003 -0.95484 D47 -3.07655 -0.00000 -0.00018 0.00001 -0.00017 -3.07673 D48 1.22797 -0.00001 -0.00048 -0.00001 -0.00049 1.22748 D49 1.07723 0.00001 0.00004 -0.00002 0.00002 1.07725 D50 -1.04444 -0.00000 -0.00014 -0.00005 -0.00019 -1.04463 D51 -3.02311 -0.00001 -0.00043 -0.00006 -0.00050 -3.02361 D52 -3.11109 0.00001 0.00001 -0.00005 -0.00004 -3.11113 D53 1.05042 -0.00000 -0.00017 -0.00008 -0.00025 1.05017 D54 -0.92825 -0.00001 -0.00046 -0.00010 -0.00056 -0.92881 D55 1.00821 -0.00000 -0.00012 -0.00001 -0.00013 1.00808 D56 3.11119 -0.00000 -0.00013 0.00001 -0.00012 3.11108 D57 -1.07360 -0.00000 -0.00010 -0.00005 -0.00016 -1.07376 D58 -3.13945 0.00000 -0.00008 0.00007 -0.00001 -3.13946 D59 -1.03647 0.00000 -0.00009 0.00009 0.00000 -1.03647 D60 1.06192 0.00000 -0.00007 0.00003 -0.00004 1.06188 D61 -1.05876 -0.00000 -0.00009 -0.00002 -0.00010 -1.05886 D62 1.04423 -0.00000 -0.00010 0.00000 -0.00009 1.04413 D63 -3.14057 -0.00000 -0.00008 -0.00006 -0.00013 -3.14070 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-3.425524D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.528 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0977 -DE/DX = 0.0 ! ! R4 R(1,21) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5338 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0998 -DE/DX = 0.0 ! ! R7 R(2,19) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5341 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0996 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0972 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5482 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1007 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0975 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5343 -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) 2.0092 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0941 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0959 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0932 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8186 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.6326 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.881 -DE/DX = 0.0 ! ! A4 A(6,1,20) 108.7981 -DE/DX = 0.0 ! ! A5 A(6,1,21) 109.7466 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.861 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.9457 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.5368 -DE/DX = 0.0 ! ! A9 A(1,2,19) 109.4359 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.462 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.8212 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.5343 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.9181 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.304 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.4353 -DE/DX = 0.0 ! ! A16 A(4,3,16) 109.4139 -DE/DX = 0.0 ! ! A17 A(4,3,17) 110.0803 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.5852 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.0707 -DE/DX = 0.0 ! ! A20 A(3,4,14) 109.3558 -DE/DX = 0.0 ! ! A21 A(3,4,15) 110.4695 -DE/DX = 0.0 ! ! A22 A(5,4,14) 108.8328 -DE/DX = 0.0 ! ! A23 A(5,4,15) 108.611 -DE/DX = 0.0 ! ! A24 A(14,4,15) 106.2617 -DE/DX = 0.0 ! ! A25 A(4,5,6) 108.5937 -DE/DX = 0.0 ! ! A26 A(4,5,9) 107.9452 -DE/DX = 0.0 ! ! A27 A(4,5,10) 110.7433 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.2836 -DE/DX = 0.0 ! ! A29 A(6,5,10) 113.3796 -DE/DX = 0.0 ! ! A30 A(9,5,10) 108.7042 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.4191 -DE/DX = 0.0 ! ! A32 A(1,6,7) 107.976 -DE/DX = 0.0 ! ! A33 A(1,6,8) 110.8757 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.7215 -DE/DX = 0.0 ! ! A35 A(5,6,8) 110.324 -DE/DX = 0.0 ! ! A36 A(7,6,8) 103.0032 -DE/DX = 0.0 ! ! A37 A(5,10,11) 110.4714 -DE/DX = 0.0 ! ! A38 A(5,10,12) 111.3376 -DE/DX = 0.0 ! ! A39 A(5,10,13) 110.8655 -DE/DX = 0.0 ! ! A40 A(11,10,12) 108.3928 -DE/DX = 0.0 ! ! A41 A(11,10,13) 107.6716 -DE/DX = 0.0 ! ! A42 A(12,10,13) 107.9745 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.2064 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 65.7494 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -177.7996 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 64.9035 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -174.1407 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -57.6897 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -177.342 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -56.3861 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 60.0649 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 56.3735 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 179.4605 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -68.3969 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -64.233 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 58.854 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 170.9966 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 179.1691 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -57.7439 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 54.3986 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.0811 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -65.6443 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 177.4022 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -65.9188 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 173.3557 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 56.4022 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 176.8676 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 56.1422 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -60.8113 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.8093 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 65.6246 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -177.7644 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 64.8511 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -173.7151 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -57.104 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -178.3367 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -56.9028 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 59.7083 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 54.3158 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -61.6888 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 179.4229 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -67.4125 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 176.5828 -DE/DX = 0.0 ! ! D42 D(14,4,5,10) 57.6945 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 177.3074 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 61.3027 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) -57.5856 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -54.7102 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -176.2735 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 70.3573 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 61.721 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -59.8423 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -173.2115 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -178.2523 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 60.1845 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -53.1848 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) 57.7661 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 178.2581 -DE/DX = 0.0 ! ! D57 D(4,5,10,13) -61.5129 -DE/DX = 0.0 ! ! D58 D(6,5,10,11) -179.8774 -DE/DX = 0.0 ! ! D59 D(6,5,10,12) -59.3853 -DE/DX = 0.0 ! ! D60 D(6,5,10,13) 60.8436 -DE/DX = 0.0 ! ! D61 D(9,5,10,11) -60.6622 -DE/DX = 0.0 ! ! D62 D(9,5,10,12) 59.8298 -DE/DX = 0.0 ! ! D63 D(9,5,10,13) -179.9413 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001624 0.003206 0.008805 2 6 0 0.000810 0.000299 1.547512 3 6 0 1.434125 -0.002414 2.093551 4 6 0 2.239372 1.172732 1.524229 5 6 0 2.260782 1.200209 -0.023566 6 6 0 0.813877 1.176168 -0.533340 7 35 0 0.768530 1.087937 -2.540139 8 1 0 0.319058 2.127840 -0.317516 9 1 0 2.745494 0.276462 -0.372239 10 6 0 3.065606 2.400441 -0.534089 11 1 0 4.089309 2.369360 -0.144004 12 1 0 3.112833 2.412169 -1.626158 13 1 0 2.611886 3.344189 -0.204464 14 1 0 1.812589 2.118868 1.890518 15 1 0 3.274237 1.141053 1.888330 16 1 0 1.925079 -0.947914 1.821230 17 1 0 1.426518 0.042125 3.189792 18 1 0 -0.530684 0.889037 1.917806 19 1 0 -0.556858 -0.871274 1.911763 20 1 0 0.435209 -0.932888 -0.362468 21 1 0 -1.024205 0.052587 -0.379788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538712 0.000000 3 C 2.531318 1.533805 0.000000 4 C 2.947263 2.527113 1.534117 0.000000 5 C 2.559755 3.002589 2.571351 1.548187 0.000000 6 C 1.528006 2.524617 2.945220 2.503126 1.534269 7 Br 2.875221 4.298981 4.806554 4.323153 2.927894 8 H 2.173337 2.847112 3.405085 2.826988 2.171911 9 H 2.786848 3.360804 2.806703 2.157788 1.099922 10 C 3.930568 4.414376 3.916623 2.535075 1.532623 11 H 4.728400 5.018915 4.204993 2.763547 2.173691 12 H 4.263338 5.057073 4.741783 3.496295 2.182462 13 H 4.247127 4.590070 4.227026 2.800424 2.180057 14 H 3.362772 2.808653 2.164323 1.100674 2.169914 15 H 3.944436 3.483217 2.176154 1.097506 2.164702 16 H 2.810996 2.162600 1.099621 2.164285 2.851386 17 H 3.487087 2.175195 1.097171 2.170968 3.516080 18 H 2.169996 1.099754 2.164727 2.812222 3.414386 19 H 2.166621 1.096956 2.179904 3.485261 3.996953 20 H 1.097698 2.169693 2.809920 3.353843 2.828016 21 H 1.095041 2.183547 3.487667 3.940931 3.497866 6 7 8 9 10 6 C 0.000000 7 Br 2.009249 0.000000 8 H 1.094124 2.494690 0.000000 9 H 2.136954 3.044120 3.052571 0.000000 10 C 2.563032 3.320160 2.768527 2.154055 0.000000 11 H 3.507670 4.290814 3.781962 2.497629 1.095948 12 H 2.829691 2.843362 3.098155 2.503696 1.093152 13 H 2.835721 3.734168 2.597950 3.075215 1.097804 14 H 2.785893 4.667290 2.665733 3.063468 2.743730 15 H 3.452404 5.088489 3.817406 2.477349 2.738193 16 H 3.360133 4.950135 4.076004 2.642629 4.249684 17 H 3.939936 5.861636 4.228225 3.805611 4.702717 18 H 2.810410 4.647665 2.693206 4.043871 4.607540 19 H 3.471233 5.041288 3.838177 4.176062 5.459722 20 H 2.149582 2.989495 3.063262 2.607689 4.249650 21 H 2.159758 2.992150 2.472834 3.776349 4.718345 11 12 13 14 15 11 H 0.000000 12 H 1.775421 0.000000 13 H 1.771080 1.772236 0.000000 14 H 3.063573 3.760807 2.555237 0.000000 15 H 2.510670 3.740777 3.110033 1.758562 0.000000 16 H 4.421578 4.958367 4.795550 3.069627 2.487673 17 H 4.860110 5.626200 4.881567 2.479924 2.513068 18 H 5.271314 5.306112 4.517471 2.646537 3.813372 19 H 6.026173 6.063375 5.682384 3.815191 4.327506 20 H 4.930012 4.467212 4.801695 4.035633 4.174614 21 H 5.618813 4.923022 4.907804 4.179857 4.980534 16 17 18 19 20 16 H 0.000000 17 H 1.761165 0.000000 18 H 3.068303 2.483112 0.000000 19 H 2.484770 2.530107 1.760516 0.000000 20 H 2.643573 3.814695 3.074412 2.481959 0.000000 21 H 3.813628 4.329902 2.494424 2.514585 1.761066 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 0.636334 -1.503417 -0.018281 2 6 0 2.143701 -1.505774 0.290707 3 6 0 2.841319 -0.311850 -0.372943 4 6 0 2.176997 1.008462 0.038114 5 6 0 0.659293 1.044269 -0.265485 6 6 0 0.000153 -0.175797 0.390987 7 35 0 -1.955033 -0.258600 -0.064503 8 1 0 -0.005125 -0.065152 1.479489 9 1 0 0.528638 0.940807 -1.352707 10 6 0 0.048264 2.377938 0.178257 11 1 0 0.551523 3.214614 -0.319542 12 1 0 -1.017640 2.425796 -0.059523 13 1 0 0.160409 2.518319 1.261258 14 1 0 2.327692 1.172577 1.116002 15 1 0 2.656180 1.854174 -0.471469 16 1 0 2.789800 -0.422221 -1.465797 17 1 0 3.906311 -0.295659 -0.109668 18 1 0 2.296124 -1.460679 1.378913 19 1 0 2.584105 -2.451887 -0.047267 20 1 0 0.480204 -1.653603 -1.094389 21 1 0 0.131577 -2.329082 0.494176 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3187844 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 5.065583 0.350113 -0.044341 -0.012480 -0.035263 0.361448 2 C 0.350113 5.032895 0.380175 -0.045342 -0.012361 -0.036615 3 C -0.044341 0.380175 5.000474 0.374309 -0.035590 -0.012326 4 C -0.012480 -0.045342 0.374309 5.059969 0.363632 -0.039265 5 C -0.035263 -0.012361 -0.035590 0.363632 4.940988 0.364575 6 C 0.361448 -0.036615 -0.012326 -0.039265 0.364575 5.046665 7 Br -0.051719 0.004973 -0.000050 0.004585 -0.047201 0.251953 8 H -0.045372 -0.002204 -0.000392 -0.004150 -0.045397 0.360504 9 H -0.005630 -0.000598 -0.003175 -0.044642 0.372315 -0.049467 10 C 0.004421 0.000114 0.004213 -0.046834 0.378033 -0.044946 11 H -0.000130 -0.000004 0.000053 -0.003535 -0.030040 0.004820 12 H 0.000092 -0.000009 -0.000155 0.004569 -0.027617 -0.005724 13 H 0.000056 -0.000027 0.000061 -0.006081 -0.034621 -0.006358 14 H -0.000754 -0.004658 -0.040632 0.365817 -0.039824 -0.007131 15 H 0.000079 0.004743 -0.030589 0.366754 -0.031816 0.004922 16 H -0.004391 -0.040723 0.372771 -0.039830 -0.004993 -0.001069 17 H 0.004669 -0.032341 0.368095 -0.030927 0.004262 0.000220 18 H -0.039663 0.371364 -0.041040 -0.004509 -0.000998 -0.004875 19 H -0.030104 0.368940 -0.031210 0.004736 0.000165 0.004359 20 H 0.371625 -0.037628 -0.004468 -0.000620 -0.007097 -0.039906 21 H 0.371152 -0.030949 0.004625 -0.000002 0.004654 -0.032986 7 8 9 10 11 12 1 C -0.051719 -0.045372 -0.005630 0.004421 -0.000130 0.000092 2 C 0.004973 -0.002204 -0.000598 0.000114 -0.000004 -0.000009 3 C -0.000050 -0.000392 -0.003175 0.004213 0.000053 -0.000155 4 C 0.004585 -0.004150 -0.044642 -0.046834 -0.003535 0.004569 5 C -0.047201 -0.045397 0.372315 0.378033 -0.030040 -0.027617 6 C 0.251953 0.360504 -0.049467 -0.044946 0.004820 -0.005724 7 Br 35.054755 -0.042185 0.000229 -0.012834 0.000236 0.013364 8 H -0.042185 0.595212 0.006774 -0.005687 -0.000087 0.000034 9 H 0.000229 0.006774 0.618174 -0.042794 -0.003612 -0.002753 10 C -0.012834 -0.005687 -0.042794 5.120168 0.368038 0.369357 11 H 0.000236 -0.000087 -0.003612 0.368038 0.576266 -0.027077 12 H 0.013364 0.000034 -0.002753 0.369357 -0.027077 0.533351 13 H 0.000139 0.005310 0.005517 0.371596 -0.031457 -0.028940 14 H -0.000066 0.004885 0.006305 -0.004780 -0.000295 -0.000038 15 H -0.000130 -0.000141 -0.005115 -0.003966 0.004545 -0.000048 16 H -0.000048 0.000134 0.004785 0.000009 -0.000002 0.000002 17 H 0.000008 -0.000004 -0.000036 -0.000144 -0.000004 0.000002 18 H -0.000058 0.004356 0.000154 -0.000032 0.000000 0.000001 19 H -0.000144 -0.000102 -0.000028 0.000006 -0.000000 -0.000000 20 H -0.000079 0.006042 0.005488 -0.000028 0.000001 0.000002 21 H 0.000018 -0.005006 -0.000090 -0.000130 0.000002 -0.000001 13 14 15 16 17 18 1 C 0.000056 -0.000754 0.000079 -0.004391 0.004669 -0.039663 2 C -0.000027 -0.004658 0.004743 -0.040723 -0.032341 0.371364 3 C 0.000061 -0.040632 -0.030589 0.372771 0.368095 -0.041040 4 C -0.006081 0.365817 0.366754 -0.039830 -0.030927 -0.004509 5 C -0.034621 -0.039824 -0.031816 -0.004993 0.004262 -0.000998 6 C -0.006358 -0.007131 0.004922 -0.001069 0.000220 -0.004875 7 Br 0.000139 -0.000066 -0.000130 -0.000048 0.000008 -0.000058 8 H 0.005310 0.004885 -0.000141 0.000134 -0.000004 0.004356 9 H 0.005517 0.006305 -0.005115 0.004785 -0.000036 0.000154 10 C 0.371596 -0.004780 -0.003966 0.000009 -0.000144 -0.000032 11 H -0.031457 -0.000295 0.004545 -0.000002 -0.000004 0.000000 12 H -0.028940 -0.000038 -0.000048 0.000002 0.000002 0.000001 13 H 0.581028 0.005402 -0.000349 0.000005 0.000001 -0.000005 14 H 0.005402 0.614907 -0.036211 0.005934 -0.004281 0.005038 15 H -0.000349 -0.036211 0.594006 -0.004098 -0.002273 -0.000055 16 H 0.000005 0.005934 -0.004098 0.607263 -0.036403 0.005940 17 H 0.000001 -0.004281 -0.002273 -0.036403 0.599151 -0.004314 18 H -0.000005 0.005038 -0.000055 0.005940 -0.004314 0.609060 19 H -0.000000 -0.000047 -0.000168 -0.004190 -0.002074 -0.035745 20 H 0.000006 0.000164 -0.000043 0.004761 -0.000025 0.005634 21 H 0.000000 -0.000030 0.000013 -0.000041 -0.000149 -0.003989 19 20 21 1 C -0.030104 0.371625 0.371152 2 C 0.368940 -0.037628 -0.030949 3 C -0.031210 -0.004468 0.004625 4 C 0.004736 -0.000620 -0.000002 5 C 0.000165 -0.007097 0.004654 6 C 0.004359 -0.039906 -0.032986 7 Br -0.000144 -0.000079 0.000018 8 H -0.000102 0.006042 -0.005006 9 H -0.000028 0.005488 -0.000090 10 C 0.000006 -0.000028 -0.000130 11 H -0.000000 0.000001 0.000002 12 H -0.000000 0.000002 -0.000001 13 H -0.000000 0.000006 0.000000 14 H -0.000047 0.000164 -0.000030 15 H -0.000168 -0.000043 0.000013 16 H -0.004190 0.004761 -0.000041 17 H -0.002074 -0.000025 -0.000149 18 H -0.035745 0.005634 -0.003989 19 H 0.590471 -0.004387 -0.002473 20 H -0.004387 0.583907 -0.034384 21 H -0.002473 -0.034384 0.575432 Mulliken charges: 1 1 C -0.259392 2 C -0.269859 3 C -0.260808 4 C -0.266154 5 C -0.075805 6 C -0.118799 7 Br -0.175746 8 H 0.167475 9 H 0.138198 10 C -0.453781 11 H 0.142282 12 H 0.171587 13 H 0.138717 14 H 0.130295 15 H 0.139937 16 H 0.134186 17 H 0.136567 18 H 0.133737 19 H 0.141995 20 H 0.151034 21 H 0.154336 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045978 2 C 0.005872 3 C 0.009945 4 C 0.004077 5 C 0.062393 6 C 0.048676 7 Br -0.175746 10 C -0.001196 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= -2.7017 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= 6.197797172704D+02 E-N=-8.007983523306D+03 KE= 2.827797126352D+03 B after Tr= 0.002567 0.011053 0.104296 Rot= 0.999988 -0.003316 -0.003439 0.001353 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 Br,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 C,5,B9,6,A8,1,D7,0 H,10,B10,5,A9,6,D8,0 H,10,B11,5,A10,6,D9,0 H,10,B12,5,A11,6,D10,0 H,4,B13,3,A12,2,D11,0 H,4,B14,3,A13,2,D12,0 H,3,B15,2,A14,1,D13,0 H,3,B16,2,A15,1,D14,0 H,2,B17,1,A16,6,D15,0 H,2,B18,1,A17,6,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.53871168 B2=1.5338048 B3=1.53411743 B4=1.54818664 B5=1.52800565 B6=2.00924893 B7=1.09412382 B8=1.09992188 B9=1.5326231 B10=1.0959477 B11=1.09315233 B12=1.09780408 B13=1.10067431 B14=1.09750606 B15=1.09962056 B16=1.09717128 B17=1.0997539 B18=1.09695592 B19=1.09769803 B20=1.09504098 A1=110.94572805 A2=110.91811421 A3=113.07071667 A4=110.81864224 A5=107.97603672 A6=110.87571434 A7=107.28355342 A8=113.37959152 A9=110.47140494 A10=111.33760663 A11=110.86545854 A12=109.35579631 A13=110.46945085 A14=109.30399486 A15=110.43532068 A16=109.53684964 A17=109.43586045 A18=109.63259493 A19=110.88099187 D1=55.08112646 D2=-55.80929779 D3=-55.20643826 D4=179.46051068 D5=-68.39693722 D6=61.72100122 D7=-178.25226343 D8=-179.87735078 D9=-59.38532542 D10=60.84363209 D11=65.62457168 D12=-177.76436676 D13=-65.64429413 D14=177.40219685 D15=65.74939869 D16=-177.79958787 D17=64.90348667 D18=-177.34195234 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C7H13Br1\BESSELMAN\26-Jul-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H13Br S,S-1-brom o-2-methylcyclohexane\\0,1\C,-0.0016241553,0.00320633,0.0088054193\C,0 .0008103825,0.0002987249,1.5475124217\C,1.4341252908,-0.0024136882,2.0 93551051\C,2.2393717331,1.1727318768,1.5242292035\C,2.2607816119,1.200 2090408,-0.0235655137\C,0.8138765555,1.1761675282,-0.5333402154\Br,0.7 685298085,1.0879366062,-2.5401387156\H,0.3190578215,2.1278404366,-0.31 75161597\H,2.7454944655,0.2764620833,-0.3722389378\C,3.065605588,2.400 4413734,-0.534089038\H,4.0893091427,2.3693604426,-0.1440039663\H,3.112 8329058,2.4121687957,-1.6261577511\H,2.6118859883,3.3441891774,-0.2044 643928\H,1.8125891943,2.1188678544,1.8905177825\H,3.2742373125,1.14105 31902,1.8883298107\H,1.9250786232,-0.9479144032,1.8212302672\H,1.42651 82115,0.0421252329,3.1897915532\H,-0.5306836803,0.8890368327,1.9178059 163\H,-0.5568583005,-0.8712744343,1.9117625429\H,0.4352094196,-0.93288 8255,-0.3624684932\H,-1.0242049878,0.052587067,-0.3797878545\\Version= ES64L-G16RevC.01\State=1-A\HF=-2846.3053313\RMSD=4.251e-09\RMSF=1.539e -05\Dipole=0.083754,-0.0580706,0.9865903\Quadrupole=0.756172,0.4681112 ,-1.2242832,0.0133213,-0.6941396,0.0682968\PG=C01 [X(C7H13Br1)]\\@ The archive entry for this job was punched. WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 21 minutes 36.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 49.8 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 10:54:39 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-13362/510023/Gau-24621.chk" --------------------------------------- C7H13Br S,S-1-bromo-2-methylcyclohexane --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0016241553,0.00320633,0.0088054193 C,0,0.0008103825,0.0002987249,1.5475124217 C,0,1.4341252908,-0.0024136882,2.093551051 C,0,2.2393717331,1.1727318768,1.5242292035 C,0,2.2607816119,1.2002090408,-0.0235655137 C,0,0.8138765555,1.1761675282,-0.5333402154 Br,0,0.7685298085,1.0879366062,-2.5401387156 H,0,0.3190578215,2.1278404366,-0.3175161597 H,0,2.7454944655,0.2764620833,-0.3722389378 C,0,3.065605588,2.4004413734,-0.534089038 H,0,4.0893091427,2.3693604426,-0.1440039663 H,0,3.1128329058,2.4121687957,-1.6261577511 H,0,2.6118859883,3.3441891774,-0.2044643928 H,0,1.8125891943,2.1188678544,1.8905177825 H,0,3.2742373125,1.1410531902,1.8883298107 H,0,1.9250786232,-0.9479144032,1.8212302672 H,0,1.4265182115,0.0421252329,3.1897915532 H,0,-0.5306836803,0.8890368327,1.9178059163 H,0,-0.5568583005,-0.8712744343,1.9117625429 H,0,0.4352094196,-0.932888255,-0.3624684932 H,0,-1.0242049878,0.052587067,-0.3797878545 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5387 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.528 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0977 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5338 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.0998 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.097 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5341 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0996 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0972 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5482 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.1007 calculate D2E/DX2 analytically ! ! R13 R(4,15) 1.0975 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5343 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) 2.0092 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0959 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.0932 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.0978 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.8186 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.6326 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 110.881 calculate D2E/DX2 analytically ! ! A4 A(6,1,20) 108.7981 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 109.7466 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.861 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.9457 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 109.5368 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 109.4359 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 109.462 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 110.8212 calculate D2E/DX2 analytically ! ! A12 A(18,2,19) 106.5343 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.9181 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 109.304 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 110.4353 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 109.4139 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 110.0803 calculate D2E/DX2 analytically ! ! A18 A(16,3,17) 106.5852 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.0707 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 109.3558 calculate D2E/DX2 analytically ! ! A21 A(3,4,15) 110.4695 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 108.8328 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 108.611 calculate D2E/DX2 analytically ! ! A24 A(14,4,15) 106.2617 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 108.5937 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 107.9452 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 110.7433 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 107.2836 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 113.3796 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 108.7042 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 113.4191 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 107.976 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 110.8757 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 110.7215 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 110.324 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 103.0032 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 110.4714 calculate D2E/DX2 analytically ! ! A38 A(5,10,12) 111.3376 calculate D2E/DX2 analytically ! ! A39 A(5,10,13) 110.8655 calculate D2E/DX2 analytically ! ! A40 A(11,10,12) 108.3928 calculate D2E/DX2 analytically ! ! A41 A(11,10,13) 107.6716 calculate D2E/DX2 analytically ! ! A42 A(12,10,13) 107.9745 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.2064 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,18) 65.7494 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) -177.7996 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 64.9035 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,18) -174.1407 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) -57.6897 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -177.342 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,18) -56.3861 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,19) 60.0649 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 56.3735 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 179.4605 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -68.3969 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) -64.233 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) 58.854 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,8) 170.9966 calculate D2E/DX2 analytically ! ! D16 D(21,1,6,5) 179.1691 calculate D2E/DX2 analytically ! ! D17 D(21,1,6,7) -57.7439 calculate D2E/DX2 analytically ! ! D18 D(21,1,6,8) 54.3986 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.0811 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,16) -65.6443 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,17) 177.4022 calculate D2E/DX2 analytically ! ! D22 D(18,2,3,4) -65.9188 calculate D2E/DX2 analytically ! ! D23 D(18,2,3,16) 173.3557 calculate D2E/DX2 analytically ! ! D24 D(18,2,3,17) 56.4022 calculate D2E/DX2 analytically ! ! D25 D(19,2,3,4) 176.8676 calculate D2E/DX2 analytically ! ! D26 D(19,2,3,16) 56.1422 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,17) -60.8113 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -55.8093 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,14) 65.6246 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,15) -177.7644 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 64.8511 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,14) -173.7151 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,15) -57.104 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,5) -178.3367 calculate D2E/DX2 analytically ! ! D35 D(17,3,4,14) -56.9028 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,15) 59.7083 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 54.3158 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -61.6888 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) 179.4229 calculate D2E/DX2 analytically ! ! D40 D(14,4,5,6) -67.4125 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,9) 176.5828 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,10) 57.6945 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,6) 177.3074 calculate D2E/DX2 analytically ! ! D44 D(15,4,5,9) 61.3027 calculate D2E/DX2 analytically ! ! D45 D(15,4,5,10) -57.5856 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -54.7102 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -176.2735 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 70.3573 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 61.721 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -59.8423 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -173.2115 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) -178.2523 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) 60.1845 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) -53.1848 calculate D2E/DX2 analytically ! ! D55 D(4,5,10,11) 57.7661 calculate D2E/DX2 analytically ! ! D56 D(4,5,10,12) 178.2581 calculate D2E/DX2 analytically ! ! D57 D(4,5,10,13) -61.5129 calculate D2E/DX2 analytically ! ! D58 D(6,5,10,11) -179.8774 calculate D2E/DX2 analytically ! ! D59 D(6,5,10,12) -59.3853 calculate D2E/DX2 analytically ! ! D60 D(6,5,10,13) 60.8436 calculate D2E/DX2 analytically ! ! D61 D(9,5,10,11) -60.6622 calculate D2E/DX2 analytically ! ! D62 D(9,5,10,12) 59.8298 calculate D2E/DX2 analytically ! ! D63 D(9,5,10,13) -179.9413 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 -0.001624 0.003206 0.008805 2 6 0 0.000810 0.000299 1.547512 3 6 0 1.434125 -0.002414 2.093551 4 6 0 2.239372 1.172732 1.524229 5 6 0 2.260782 1.200209 -0.023566 6 6 0 0.813877 1.176168 -0.533340 7 35 0 0.768530 1.087937 -2.540139 8 1 0 0.319058 2.127840 -0.317516 9 1 0 2.745494 0.276462 -0.372239 10 6 0 3.065606 2.400441 -0.534089 11 1 0 4.089309 2.369360 -0.144004 12 1 0 3.112833 2.412169 -1.626158 13 1 0 2.611886 3.344189 -0.204464 14 1 0 1.812589 2.118868 1.890518 15 1 0 3.274237 1.141053 1.888330 16 1 0 1.925079 -0.947914 1.821230 17 1 0 1.426518 0.042125 3.189792 18 1 0 -0.530684 0.889037 1.917806 19 1 0 -0.556858 -0.871274 1.911763 20 1 0 0.435209 -0.932888 -0.362468 21 1 0 -1.024205 0.052587 -0.379788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538712 0.000000 3 C 2.531318 1.533805 0.000000 4 C 2.947263 2.527113 1.534117 0.000000 5 C 2.559755 3.002589 2.571351 1.548187 0.000000 6 C 1.528006 2.524617 2.945220 2.503126 1.534269 7 Br 2.875221 4.298981 4.806554 4.323153 2.927894 8 H 2.173337 2.847112 3.405085 2.826988 2.171911 9 H 2.786848 3.360804 2.806703 2.157788 1.099922 10 C 3.930568 4.414376 3.916623 2.535075 1.532623 11 H 4.728400 5.018915 4.204993 2.763547 2.173691 12 H 4.263338 5.057073 4.741783 3.496295 2.182462 13 H 4.247127 4.590070 4.227026 2.800424 2.180057 14 H 3.362772 2.808653 2.164323 1.100674 2.169914 15 H 3.944436 3.483217 2.176154 1.097506 2.164702 16 H 2.810996 2.162600 1.099621 2.164285 2.851386 17 H 3.487087 2.175195 1.097171 2.170968 3.516080 18 H 2.169996 1.099754 2.164727 2.812222 3.414386 19 H 2.166621 1.096956 2.179904 3.485261 3.996953 20 H 1.097698 2.169693 2.809920 3.353843 2.828016 21 H 1.095041 2.183547 3.487667 3.940931 3.497866 6 7 8 9 10 6 C 0.000000 7 Br 2.009249 0.000000 8 H 1.094124 2.494690 0.000000 9 H 2.136954 3.044120 3.052571 0.000000 10 C 2.563032 3.320160 2.768527 2.154055 0.000000 11 H 3.507670 4.290814 3.781962 2.497629 1.095948 12 H 2.829691 2.843362 3.098155 2.503696 1.093152 13 H 2.835721 3.734168 2.597950 3.075215 1.097804 14 H 2.785893 4.667290 2.665733 3.063468 2.743730 15 H 3.452404 5.088489 3.817406 2.477349 2.738193 16 H 3.360133 4.950135 4.076004 2.642629 4.249684 17 H 3.939936 5.861636 4.228225 3.805611 4.702717 18 H 2.810410 4.647665 2.693206 4.043871 4.607540 19 H 3.471233 5.041288 3.838177 4.176062 5.459722 20 H 2.149582 2.989495 3.063262 2.607689 4.249650 21 H 2.159758 2.992150 2.472834 3.776349 4.718345 11 12 13 14 15 11 H 0.000000 12 H 1.775421 0.000000 13 H 1.771080 1.772236 0.000000 14 H 3.063573 3.760807 2.555237 0.000000 15 H 2.510670 3.740777 3.110033 1.758562 0.000000 16 H 4.421578 4.958367 4.795550 3.069627 2.487673 17 H 4.860110 5.626200 4.881567 2.479924 2.513068 18 H 5.271314 5.306112 4.517471 2.646537 3.813372 19 H 6.026173 6.063375 5.682384 3.815191 4.327506 20 H 4.930012 4.467212 4.801695 4.035633 4.174614 21 H 5.618813 4.923022 4.907804 4.179857 4.980534 16 17 18 19 20 16 H 0.000000 17 H 1.761165 0.000000 18 H 3.068303 2.483112 0.000000 19 H 2.484770 2.530107 1.760516 0.000000 20 H 2.643573 3.814695 3.074412 2.481959 0.000000 21 H 3.813628 4.329902 2.494424 2.514585 1.761066 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 0.636334 -1.503417 -0.018281 2 6 0 2.143701 -1.505774 0.290707 3 6 0 2.841319 -0.311850 -0.372943 4 6 0 2.176997 1.008462 0.038114 5 6 0 0.659293 1.044269 -0.265485 6 6 0 0.000153 -0.175797 0.390987 7 35 0 -1.955033 -0.258600 -0.064503 8 1 0 -0.005125 -0.065152 1.479489 9 1 0 0.528638 0.940807 -1.352707 10 6 0 0.048264 2.377938 0.178257 11 1 0 0.551523 3.214614 -0.319542 12 1 0 -1.017640 2.425796 -0.059523 13 1 0 0.160409 2.518319 1.261258 14 1 0 2.327692 1.172577 1.116002 15 1 0 2.656180 1.854174 -0.471469 16 1 0 2.789800 -0.422221 -1.465797 17 1 0 3.906311 -0.295659 -0.109668 18 1 0 2.296124 -1.460679 1.378913 19 1 0 2.584105 -2.451887 -0.047267 20 1 0 0.480204 -1.653603 -1.094389 21 1 0 0.131577 -2.329082 0.494176 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3187844 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 619.7797172704 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-13362/510023/Gau-24621.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. 28 vectors produced by pass 5 Test12= 7.91D-15 1.52D-09 XBig12= 2.54D-10 1.43D-06. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 3 vectors produced by pass 6 Test12= 7.91D-15 1.52D-09 XBig12= 1.65D-13 4.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 346 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 2.12040 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 5.065583 0.350113 -0.044341 -0.012480 -0.035263 0.361448 2 C 0.350113 5.032895 0.380175 -0.045342 -0.012361 -0.036615 3 C -0.044341 0.380175 5.000474 0.374309 -0.035590 -0.012326 4 C -0.012480 -0.045342 0.374309 5.059969 0.363632 -0.039265 5 C -0.035263 -0.012361 -0.035590 0.363632 4.940988 0.364575 6 C 0.361448 -0.036615 -0.012326 -0.039265 0.364575 5.046665 7 Br -0.051719 0.004973 -0.000050 0.004585 -0.047201 0.251953 8 H -0.045372 -0.002204 -0.000392 -0.004150 -0.045397 0.360504 9 H -0.005630 -0.000598 -0.003175 -0.044642 0.372315 -0.049467 10 C 0.004421 0.000114 0.004213 -0.046834 0.378033 -0.044946 11 H -0.000130 -0.000004 0.000053 -0.003535 -0.030040 0.004820 12 H 0.000092 -0.000009 -0.000155 0.004569 -0.027617 -0.005724 13 H 0.000056 -0.000027 0.000061 -0.006081 -0.034621 -0.006358 14 H -0.000754 -0.004658 -0.040632 0.365817 -0.039824 -0.007131 15 H 0.000079 0.004743 -0.030589 0.366754 -0.031816 0.004922 16 H -0.004391 -0.040723 0.372771 -0.039830 -0.004993 -0.001069 17 H 0.004669 -0.032341 0.368095 -0.030927 0.004262 0.000220 18 H -0.039663 0.371364 -0.041040 -0.004509 -0.000998 -0.004875 19 H -0.030104 0.368940 -0.031210 0.004736 0.000165 0.004359 20 H 0.371625 -0.037628 -0.004468 -0.000620 -0.007097 -0.039906 21 H 0.371152 -0.030949 0.004625 -0.000002 0.004654 -0.032986 7 8 9 10 11 12 1 C -0.051719 -0.045372 -0.005630 0.004421 -0.000130 0.000092 2 C 0.004973 -0.002204 -0.000598 0.000114 -0.000004 -0.000009 3 C -0.000050 -0.000392 -0.003175 0.004213 0.000053 -0.000155 4 C 0.004585 -0.004150 -0.044642 -0.046834 -0.003535 0.004569 5 C -0.047201 -0.045397 0.372315 0.378033 -0.030040 -0.027617 6 C 0.251953 0.360504 -0.049467 -0.044946 0.004820 -0.005724 7 Br 35.054755 -0.042185 0.000229 -0.012834 0.000236 0.013364 8 H -0.042185 0.595212 0.006774 -0.005687 -0.000087 0.000034 9 H 0.000229 0.006774 0.618174 -0.042794 -0.003612 -0.002753 10 C -0.012834 -0.005687 -0.042794 5.120167 0.368038 0.369357 11 H 0.000236 -0.000087 -0.003612 0.368038 0.576266 -0.027077 12 H 0.013364 0.000034 -0.002753 0.369357 -0.027077 0.533351 13 H 0.000139 0.005310 0.005517 0.371596 -0.031457 -0.028940 14 H -0.000066 0.004885 0.006305 -0.004780 -0.000295 -0.000038 15 H -0.000130 -0.000141 -0.005115 -0.003966 0.004545 -0.000048 16 H -0.000048 0.000134 0.004785 0.000009 -0.000002 0.000002 17 H 0.000008 -0.000004 -0.000036 -0.000144 -0.000004 0.000002 18 H -0.000058 0.004356 0.000154 -0.000032 0.000000 0.000001 19 H -0.000144 -0.000102 -0.000028 0.000006 -0.000000 -0.000000 20 H -0.000079 0.006042 0.005488 -0.000028 0.000001 0.000002 21 H 0.000018 -0.005006 -0.000090 -0.000130 0.000002 -0.000001 13 14 15 16 17 18 1 C 0.000056 -0.000754 0.000079 -0.004391 0.004669 -0.039663 2 C -0.000027 -0.004658 0.004743 -0.040723 -0.032341 0.371364 3 C 0.000061 -0.040632 -0.030589 0.372771 0.368095 -0.041040 4 C -0.006081 0.365817 0.366754 -0.039830 -0.030927 -0.004509 5 C -0.034621 -0.039824 -0.031816 -0.004993 0.004262 -0.000998 6 C -0.006358 -0.007131 0.004922 -0.001069 0.000220 -0.004875 7 Br 0.000139 -0.000066 -0.000130 -0.000048 0.000008 -0.000058 8 H 0.005310 0.004885 -0.000141 0.000134 -0.000004 0.004356 9 H 0.005517 0.006305 -0.005115 0.004785 -0.000036 0.000154 10 C 0.371596 -0.004780 -0.003966 0.000009 -0.000144 -0.000032 11 H -0.031457 -0.000295 0.004545 -0.000002 -0.000004 0.000000 12 H -0.028940 -0.000038 -0.000048 0.000002 0.000002 0.000001 13 H 0.581028 0.005402 -0.000349 0.000005 0.000001 -0.000005 14 H 0.005402 0.614907 -0.036211 0.005934 -0.004281 0.005038 15 H -0.000349 -0.036211 0.594006 -0.004098 -0.002273 -0.000055 16 H 0.000005 0.005934 -0.004098 0.607263 -0.036403 0.005940 17 H 0.000001 -0.004281 -0.002273 -0.036403 0.599150 -0.004314 18 H -0.000005 0.005038 -0.000055 0.005940 -0.004314 0.609060 19 H -0.000000 -0.000047 -0.000168 -0.004190 -0.002074 -0.035745 20 H 0.000006 0.000164 -0.000043 0.004761 -0.000025 0.005634 21 H 0.000000 -0.000030 0.000013 -0.000041 -0.000149 -0.003989 19 20 21 1 C -0.030104 0.371625 0.371152 2 C 0.368940 -0.037628 -0.030949 3 C -0.031210 -0.004468 0.004625 4 C 0.004736 -0.000620 -0.000002 5 C 0.000165 -0.007097 0.004654 6 C 0.004359 -0.039906 -0.032986 7 Br -0.000144 -0.000079 0.000018 8 H -0.000102 0.006042 -0.005006 9 H -0.000028 0.005488 -0.000090 10 C 0.000006 -0.000028 -0.000130 11 H -0.000000 0.000001 0.000002 12 H -0.000000 0.000002 -0.000001 13 H -0.000000 0.000006 0.000000 14 H -0.000047 0.000164 -0.000030 15 H -0.000168 -0.000043 0.000013 16 H -0.004190 0.004761 -0.000041 17 H -0.002074 -0.000025 -0.000149 18 H -0.035745 0.005634 -0.003989 19 H 0.590471 -0.004387 -0.002473 20 H -0.004387 0.583907 -0.034384 21 H -0.002473 -0.034384 0.575432 Mulliken charges: 1 1 C -0.259391 2 C -0.269859 3 C -0.260808 4 C -0.266154 5 C -0.075805 6 C -0.118799 7 Br -0.175746 8 H 0.167475 9 H 0.138198 10 C -0.453781 11 H 0.142282 12 H 0.171587 13 H 0.138717 14 H 0.130295 15 H 0.139937 16 H 0.134187 17 H 0.136567 18 H 0.133737 19 H 0.141995 20 H 0.151034 21 H 0.154336 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045978 2 C 0.005873 3 C 0.009945 4 C 0.004077 5 C 0.062393 6 C 0.048676 7 Br -0.175746 10 C -0.001196 APT charges: 1 1 C 0.021306 2 C 0.130282 3 C 0.110942 4 C 0.115746 5 C 0.021501 6 C 0.430112 7 Br -0.368980 8 H -0.063011 9 H -0.044567 10 C 0.054940 11 H -0.026492 12 H 0.007863 13 H -0.022976 14 H -0.042800 15 H -0.061412 16 H -0.046458 17 H -0.058201 18 H -0.045450 19 H -0.062206 20 H -0.020207 21 H -0.029932 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.028834 2 C 0.022626 3 C 0.006283 4 C 0.011534 5 C -0.023066 6 C 0.367101 7 Br -0.368980 10 C 0.013335 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= 6.197797172704D+02 E-N=-8.007983526202D+03 KE= 2.827797127123D+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 --- -4.0535 -0.0053 0.0148 0.0164 2.1489 6.3672 Low frequencies --- 97.0852 175.3382 193.8656 Diagonal vibrational polarizability: 6.9937941 1.2748555 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 -0.01 -0.01 0.19 -0.03 -0.02 0.14 0.05 -0.12 0.02 2 6 0.01 0.04 0.07 0.03 -0.04 -0.13 0.06 0.01 0.04 3 6 -0.07 -0.04 -0.15 -0.06 0.03 -0.09 -0.01 0.02 -0.01 4 6 0.01 0.00 -0.14 -0.02 -0.03 0.15 -0.06 0.01 -0.05 5 6 -0.03 0.02 0.06 0.00 -0.02 0.07 -0.06 -0.10 -0.02 6 6 -0.02 0.02 0.09 -0.01 0.01 0.11 0.02 -0.13 -0.01 7 35 0.01 -0.01 -0.06 0.03 0.01 -0.02 0.04 0.09 0.00 8 1 -0.08 0.08 0.08 -0.05 0.05 0.10 0.04 -0.12 -0.01 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 -0.03 0.03 0.15 -0.03 -0.03 -0.19 -0.07 -0.09 0.32 12 1 0.00 0.02 0.36 -0.04 -0.03 -0.20 -0.13 -0.16 -0.28 13 1 0.21 -0.04 0.18 -0.13 0.16 -0.12 -0.54 -0.38 0.08 14 1 0.16 0.06 -0.17 -0.06 -0.23 0.19 -0.03 0.08 -0.07 15 1 -0.05 -0.04 -0.26 0.00 0.06 0.32 -0.12 0.01 -0.12 16 1 -0.25 -0.13 -0.13 -0.22 0.18 -0.10 -0.01 -0.02 -0.00 17 1 -0.03 -0.02 -0.32 -0.03 -0.01 -0.24 -0.00 0.08 -0.02 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 -0.07 -0.12 0.21 -0.21 -0.10 0.17 0.07 -0.16 0.02 21 1 0.03 0.04 0.31 0.04 0.02 0.27 0.10 -0.13 0.05 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 -0.03 -0.02 -0.17 0.05 -0.10 -0.03 0.02 0.07 2 6 0.02 -0.00 -0.00 -0.24 -0.08 0.02 0.01 -0.07 -0.11 3 6 0.02 0.02 0.02 -0.19 -0.08 0.07 0.08 0.01 0.10 4 6 -0.02 0.00 -0.00 -0.11 0.01 -0.05 -0.01 0.04 -0.10 5 6 -0.02 -0.04 0.02 -0.10 0.08 -0.01 -0.04 -0.02 0.01 6 6 -0.00 -0.05 0.02 -0.03 0.07 0.01 -0.01 0.02 0.09 7 35 -0.00 0.02 -0.00 0.17 -0.02 0.01 -0.00 -0.00 -0.01 8 1 -0.00 -0.07 0.03 0.08 0.02 0.01 -0.03 0.06 0.09 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 -0.39 -0.08 -0.45 -0.27 0.08 -0.10 0.07 -0.00 0.08 12 1 -0.14 -0.26 0.47 -0.17 -0.03 0.12 0.02 0.07 -0.04 13 1 0.47 0.24 -0.10 -0.04 0.13 -0.01 -0.05 -0.04 0.03 14 1 -0.02 0.02 -0.00 -0.08 0.11 -0.07 0.05 0.28 -0.15 15 1 -0.04 0.01 -0.01 -0.03 -0.09 -0.14 -0.07 -0.04 -0.30 16 1 0.07 0.02 0.02 -0.14 -0.12 0.07 0.40 0.02 0.09 17 1 0.01 0.04 0.06 -0.20 -0.12 0.11 0.01 0.05 0.39 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 0.03 0.01 -0.02 -0.12 0.20 -0.13 -0.17 0.02 0.09 21 1 0.04 -0.06 -0.05 -0.32 0.06 -0.23 0.01 0.02 0.12 7 8 9 A A A Frequencies -- 335.8472 366.4530 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 0.02 0.03 -0.09 -0.01 0.09 -0.00 0.19 0.05 -0.00 2 6 -0.01 0.04 0.03 -0.02 -0.03 0.00 0.19 -0.18 0.07 3 6 -0.00 -0.00 -0.04 0.06 -0.09 -0.03 0.00 -0.13 0.00 4 6 0.02 0.01 -0.04 0.19 0.01 -0.01 -0.11 -0.13 -0.03 5 6 -0.03 -0.07 0.18 0.13 0.07 0.06 -0.13 0.11 -0.00 6 6 -0.03 -0.07 0.17 0.06 0.09 0.03 0.04 0.04 -0.00 7 35 -0.00 0.00 -0.01 -0.03 -0.01 -0.00 -0.01 0.01 -0.00 8 1 -0.06 -0.22 0.19 0.01 0.08 0.03 0.01 0.04 -0.00 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 0.22 -0.10 -0.12 -0.46 0.10 -0.02 -0.07 0.15 -0.00 12 1 0.08 0.12 -0.27 -0.19 -0.43 -0.04 -0.09 0.19 -0.02 13 1 -0.14 0.20 -0.07 -0.29 0.02 0.00 -0.13 0.21 0.01 14 1 0.22 0.13 -0.08 0.32 0.05 -0.04 -0.15 -0.19 -0.01 15 1 -0.11 -0.03 -0.22 0.20 -0.06 -0.11 0.00 -0.14 0.06 16 1 -0.07 -0.04 -0.03 -0.01 -0.10 -0.03 -0.07 -0.22 0.01 17 1 0.01 -0.00 -0.10 0.08 -0.19 -0.09 0.02 0.09 -0.10 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 0.13 0.34 -0.15 -0.01 0.16 -0.01 0.35 0.18 -0.05 21 1 0.01 -0.13 -0.37 -0.07 0.09 -0.06 0.04 0.01 -0.20 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 -0.01 0.20 0.01 -0.04 -0.08 -0.01 -0.01 -0.08 -0.02 2 6 -0.00 0.09 -0.01 -0.02 0.06 -0.04 -0.06 -0.02 -0.03 3 6 0.12 -0.03 -0.06 0.13 -0.04 -0.06 -0.05 0.01 -0.02 4 6 -0.07 -0.15 -0.00 0.02 -0.07 -0.02 -0.05 0.02 -0.04 5 6 -0.05 -0.08 -0.07 -0.04 0.04 0.07 0.02 0.04 -0.07 6 6 -0.08 0.09 0.08 -0.06 -0.05 -0.04 0.32 0.00 0.19 7 35 0.02 0.00 -0.00 0.01 0.00 0.00 -0.03 -0.00 -0.02 8 1 -0.06 0.19 0.07 -0.05 -0.13 -0.04 0.42 0.02 0.19 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 -0.01 -0.06 0.10 -0.05 0.07 -0.07 -0.01 0.07 0.07 12 1 -0.01 -0.10 0.06 -0.05 0.09 -0.07 -0.01 0.03 0.03 13 1 0.04 -0.27 0.02 -0.14 0.27 0.00 0.02 -0.07 0.01 14 1 -0.24 -0.41 0.06 0.05 -0.22 0.00 -0.26 -0.24 0.04 15 1 -0.05 0.02 0.30 0.02 0.00 0.10 0.13 0.11 0.28 16 1 0.28 -0.05 -0.07 0.45 -0.04 -0.07 0.21 0.01 -0.03 17 1 0.07 0.04 0.13 0.05 -0.03 0.27 -0.11 0.03 0.23 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 0.01 0.38 -0.01 -0.18 -0.32 0.05 -0.16 0.07 -0.02 21 1 0.01 0.10 -0.14 0.09 -0.01 0.25 -0.06 -0.05 -0.02 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 0.11 -0.05 -0.03 0.02 -0.06 0.07 0.07 -0.01 2 6 0.01 0.03 -0.05 0.04 -0.06 -0.03 -0.09 0.18 -0.01 3 6 -0.07 -0.02 0.03 0.12 -0.03 0.02 -0.01 -0.05 0.08 4 6 -0.12 -0.10 0.03 0.03 0.03 0.09 0.08 -0.05 -0.02 5 6 -0.00 -0.02 0.13 -0.10 -0.04 -0.06 -0.06 -0.04 -0.04 6 6 0.13 0.08 -0.09 0.01 0.03 0.04 0.07 -0.09 -0.00 7 35 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 0.14 -0.03 -0.08 0.10 0.03 0.04 0.16 -0.18 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 0.06 -0.19 -0.15 0.07 0.01 0.08 0.06 -0.03 -0.00 12 1 0.06 -0.16 -0.13 -0.07 0.27 0.16 -0.05 0.21 0.06 13 1 -0.07 0.15 -0.01 0.14 -0.15 -0.01 0.03 0.04 0.00 14 1 0.13 0.18 -0.05 0.02 0.33 0.04 -0.04 -0.12 0.01 15 1 -0.24 -0.24 -0.31 -0.07 -0.05 -0.15 0.18 -0.04 0.09 16 1 0.00 0.04 0.02 -0.29 0.13 0.02 -0.23 -0.18 0.10 17 1 -0.10 0.11 0.11 0.22 -0.11 -0.38 0.03 -0.28 -0.10 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 -0.16 -0.26 0.04 -0.28 -0.10 0.00 0.05 -0.14 0.03 21 1 0.11 0.34 0.36 0.05 0.11 0.16 0.31 0.05 0.18 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 -0.08 0.04 -0.00 0.08 0.03 0.09 0.14 0.04 -0.06 2 6 -0.03 -0.06 0.11 -0.06 -0.03 -0.03 -0.00 -0.08 -0.04 3 6 0.12 0.04 -0.06 -0.05 -0.06 -0.08 -0.06 -0.07 0.02 4 6 -0.01 0.10 -0.04 0.04 0.08 0.08 0.04 0.16 -0.05 5 6 -0.06 -0.03 0.07 -0.07 -0.03 0.00 -0.03 0.08 0.03 6 6 0.09 -0.00 -0.08 0.04 -0.02 -0.06 -0.11 0.03 0.05 7 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.12 -0.09 -0.07 -0.03 0.08 -0.08 -0.22 -0.11 0.06 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 0.18 -0.30 -0.20 0.20 -0.19 -0.03 0.05 -0.11 -0.05 12 1 0.04 0.07 -0.12 -0.06 0.36 0.12 0.05 -0.10 -0.06 13 1 -0.04 0.24 -0.01 0.17 -0.05 -0.03 0.02 -0.06 -0.03 14 1 -0.11 -0.18 0.02 0.19 0.14 0.05 -0.19 -0.16 0.03 15 1 -0.13 0.34 0.25 -0.03 0.04 -0.06 0.25 0.25 0.30 16 1 -0.01 -0.15 -0.04 0.32 0.13 -0.11 0.01 -0.20 0.03 17 1 0.15 0.07 -0.18 -0.14 -0.25 0.31 -0.07 -0.15 0.08 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 0.02 -0.07 0.00 0.31 0.16 0.03 -0.14 -0.22 0.02 21 1 -0.27 0.19 0.05 -0.05 -0.02 -0.13 0.34 0.11 0.25 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 0.05 0.06 -0.00 0.05 -0.02 0.07 -0.03 0.12 0.03 2 6 -0.07 -0.03 0.03 -0.07 0.01 -0.06 0.03 -0.07 -0.01 3 6 0.04 -0.01 -0.06 0.07 -0.04 0.02 -0.05 0.08 0.03 4 6 -0.10 0.04 0.01 -0.06 0.02 0.02 0.07 -0.03 -0.03 5 6 0.07 -0.01 0.02 0.02 0.02 -0.04 0.01 -0.02 -0.04 6 6 0.00 -0.07 0.00 0.01 -0.04 0.00 0.00 -0.12 -0.02 7 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 1 -0.01 -0.30 0.03 0.01 0.15 -0.02 -0.07 -0.35 -0.00 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 -0.23 0.40 0.23 -0.09 -0.04 -0.14 -0.02 0.01 -0.02 12 1 -0.01 -0.17 0.11 0.10 -0.29 -0.22 0.01 -0.01 -0.04 13 1 0.01 -0.28 0.01 -0.22 0.30 0.04 -0.06 0.10 0.02 14 1 -0.03 0.07 -0.00 -0.30 0.25 0.01 -0.15 0.01 -0.01 15 1 -0.28 0.13 -0.02 -0.08 -0.01 -0.05 0.44 -0.21 0.01 16 1 0.07 -0.05 -0.06 -0.14 0.19 0.00 -0.01 0.42 -0.01 17 1 0.03 0.07 -0.01 0.11 -0.24 -0.16 -0.05 0.25 0.02 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 0.10 -0.15 0.02 0.11 0.17 0.03 -0.01 0.03 0.04 21 1 0.11 0.10 0.13 0.14 -0.20 -0.12 -0.15 0.21 0.07 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 -0.09 0.00 -0.02 0.04 -0.07 -0.02 0.08 -0.06 -0.01 2 6 0.08 0.07 0.01 -0.09 -0.01 0.05 -0.08 -0.04 0.00 3 6 -0.00 -0.10 -0.01 0.05 0.08 -0.04 -0.01 0.08 0.01 4 6 -0.02 0.04 0.05 0.04 -0.08 0.04 0.08 -0.04 -0.03 5 6 -0.06 0.07 0.01 -0.11 0.17 0.01 -0.07 -0.11 0.03 6 6 0.01 -0.01 0.01 -0.02 0.04 0.06 0.01 0.14 -0.03 7 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 0.16 -0.34 0.04 0.25 -0.07 0.08 -0.17 0.08 -0.03 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 -0.09 0.12 0.05 0.05 -0.06 0.00 -0.18 0.23 0.07 12 1 0.05 -0.23 -0.02 0.02 -0.08 0.01 0.03 -0.22 -0.01 13 1 -0.02 -0.17 -0.02 0.11 -0.24 -0.06 -0.15 -0.03 0.03 14 1 -0.13 0.19 0.04 0.26 0.02 -0.01 -0.06 -0.06 -0.00 15 1 0.03 -0.03 -0.02 0.17 -0.25 -0.12 -0.12 0.11 0.04 16 1 0.06 0.01 -0.02 0.05 0.25 -0.06 -0.03 0.30 -0.02 17 1 -0.02 -0.38 0.08 0.05 0.30 -0.05 -0.00 -0.31 0.02 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 0.11 -0.12 -0.03 0.25 -0.22 -0.03 0.29 -0.19 -0.02 21 1 -0.29 0.14 0.00 0.12 -0.11 -0.00 -0.23 0.14 0.00 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 29.4566 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.07 -0.01 -0.05 -0.06 0.01 0.02 0.08 2 6 0.02 -0.03 0.06 -0.01 0.02 0.01 -0.01 -0.03 -0.08 3 6 -0.06 0.01 -0.06 0.02 -0.04 0.01 0.01 0.02 0.09 4 6 0.05 0.03 0.05 -0.06 0.00 -0.04 -0.00 -0.01 -0.09 5 6 -0.01 -0.09 -0.10 0.15 -0.01 0.02 0.02 0.01 0.08 6 6 -0.10 0.01 0.06 -0.04 0.12 0.04 -0.07 -0.01 -0.03 7 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.71 0.12 0.07 0.00 -0.11 0.07 0.75 -0.07 -0.00 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 -0.09 -0.00 -0.10 0.19 -0.21 -0.03 0.03 0.04 0.07 12 1 0.05 -0.09 -0.13 -0.06 0.30 0.04 -0.04 0.07 0.09 13 1 -0.20 0.30 0.06 0.11 0.12 -0.01 0.09 -0.15 -0.03 14 1 0.15 0.04 0.03 -0.43 0.15 -0.01 -0.00 -0.21 -0.05 15 1 -0.09 0.06 -0.03 0.17 -0.09 0.01 -0.10 0.15 0.10 16 1 0.17 0.01 -0.06 -0.03 0.22 -0.02 -0.18 0.05 0.09 17 1 -0.11 -0.00 0.16 0.03 0.02 -0.04 0.06 -0.12 -0.10 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 -0.01 -0.20 -0.03 0.30 -0.34 -0.06 0.21 0.06 0.04 21 1 0.14 0.05 0.10 0.07 -0.05 0.02 -0.11 0.00 -0.07 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 0.06 0.03 -0.00 -0.02 0.02 -0.05 -0.03 0.00 -0.04 2 6 -0.05 -0.04 0.04 0.03 -0.02 0.09 0.02 -0.01 -0.03 3 6 0.03 0.05 -0.04 -0.03 0.01 -0.01 -0.02 0.02 0.09 4 6 -0.02 -0.07 -0.00 0.03 -0.03 -0.05 0.02 -0.01 -0.04 5 6 0.06 0.07 -0.06 0.02 -0.01 0.07 -0.04 0.02 -0.06 6 6 -0.03 -0.05 0.07 0.02 -0.03 -0.02 0.03 0.00 0.06 7 35 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 1 -0.15 -0.27 0.09 0.01 0.29 -0.05 -0.32 -0.05 0.05 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 0.09 -0.14 -0.05 0.02 0.07 0.09 -0.02 -0.04 -0.06 12 1 -0.02 0.14 -0.03 -0.04 0.04 0.10 0.03 -0.02 -0.07 13 1 0.08 0.07 -0.01 0.08 -0.15 -0.04 -0.02 0.05 0.01 14 1 -0.05 0.06 -0.02 -0.17 -0.00 -0.02 0.35 -0.30 -0.04 15 1 -0.26 0.04 -0.07 -0.15 0.11 0.03 -0.34 0.24 0.04 16 1 0.04 0.18 -0.05 0.03 0.45 -0.05 -0.15 0.04 0.10 17 1 0.01 -0.41 0.03 -0.05 -0.32 0.10 0.01 -0.07 -0.02 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 -0.02 -0.04 0.02 -0.38 0.12 -0.01 0.13 -0.18 -0.04 21 1 -0.25 0.27 0.09 0.35 -0.15 0.04 0.05 -0.00 0.03 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 0.05 -0.03 -0.04 0.03 -0.01 -0.03 -0.02 0.03 0.00 2 6 -0.02 0.02 0.01 -0.01 0.01 -0.03 -0.09 -0.03 0.01 3 6 0.03 -0.00 0.00 -0.01 -0.02 0.01 0.00 -0.08 -0.00 4 6 -0.05 0.04 -0.05 0.03 -0.00 0.03 0.08 -0.01 -0.02 5 6 -0.07 -0.02 0.04 0.07 -0.06 0.01 -0.08 -0.02 0.02 6 6 -0.01 -0.05 0.03 -0.01 -0.05 0.05 0.02 0.01 0.01 7 35 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.43 -0.01 -0.07 0.34 0.01 -0.07 -0.11 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 -0.04 0.03 -0.01 -0.01 0.10 0.13 -0.06 0.04 -0.01 12 1 0.02 -0.09 0.01 -0.05 0.12 0.12 0.01 -0.02 0.04 13 1 -0.06 -0.00 0.02 0.05 -0.04 -0.04 -0.08 -0.02 0.01 14 1 -0.06 -0.06 -0.03 -0.05 0.10 0.03 -0.36 0.17 0.02 15 1 0.44 -0.20 0.02 -0.14 0.07 0.00 -0.11 0.14 0.04 16 1 -0.01 0.11 -0.01 -0.03 -0.21 0.03 0.04 0.14 -0.03 17 1 0.05 -0.11 -0.05 -0.01 0.28 0.00 0.01 0.51 -0.08 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 -0.08 -0.06 -0.02 0.14 -0.16 -0.02 0.07 -0.00 -0.00 21 1 -0.33 0.27 0.05 -0.30 0.24 0.05 0.20 -0.08 0.03 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 -0.12 0.08 0.01 0.02 0.02 -0.02 0.03 -0.05 0.02 2 6 0.05 -0.01 -0.01 -0.09 -0.03 0.03 0.08 0.09 -0.01 3 6 -0.00 -0.02 -0.01 0.05 -0.08 0.02 -0.03 -0.14 0.01 4 6 -0.04 0.03 -0.01 -0.08 0.05 0.01 0.02 0.02 -0.02 5 6 -0.00 -0.02 0.01 0.06 0.03 -0.02 -0.00 0.00 -0.02 6 6 0.03 -0.04 0.02 -0.01 -0.04 -0.02 -0.02 0.02 0.00 7 35 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 1 -0.11 0.24 -0.01 0.05 0.20 -0.04 0.03 -0.13 0.02 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 0.01 0.03 0.02 0.02 -0.03 -0.00 -0.03 0.01 -0.01 12 1 -0.01 -0.03 0.02 0.01 -0.01 -0.06 0.01 0.04 -0.02 13 1 0.00 -0.03 -0.00 0.05 0.02 0.00 -0.01 0.04 0.00 14 1 0.10 -0.09 -0.01 0.49 -0.22 -0.03 0.07 -0.13 -0.01 15 1 0.12 -0.07 -0.01 0.07 -0.01 0.04 -0.22 0.18 0.02 16 1 0.07 0.21 -0.04 -0.08 0.32 -0.01 0.01 0.61 -0.06 17 1 0.00 -0.12 -0.02 0.07 0.20 -0.06 -0.04 0.25 0.02 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 0.62 -0.31 -0.04 -0.11 0.02 0.00 -0.06 0.11 0.01 21 1 0.24 -0.11 0.06 0.06 0.02 0.02 -0.30 0.13 -0.01 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 0.01 -0.03 0.01 -0.01 -0.00 0.00 0.01 0.01 0.01 2 6 -0.02 0.00 0.01 -0.00 -0.00 0.00 0.02 -0.02 0.02 3 6 0.02 -0.01 -0.00 0.01 0.01 0.00 0.02 -0.01 -0.02 4 6 -0.07 0.06 0.00 -0.02 0.01 -0.00 -0.03 -0.05 -0.03 5 6 0.00 -0.15 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 6 6 0.01 0.11 0.00 0.01 0.01 -0.01 0.00 0.01 0.00 7 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 -0.07 -0.50 0.06 -0.01 -0.05 -0.00 -0.01 -0.04 0.01 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 0.00 0.04 0.01 -0.36 0.33 0.27 -0.08 -0.04 -0.15 12 1 -0.03 -0.04 0.08 0.02 0.52 0.22 -0.00 0.10 0.08 13 1 -0.03 -0.11 -0.00 -0.26 0.50 -0.07 -0.16 -0.12 0.03 14 1 0.21 -0.20 0.00 0.04 -0.06 -0.00 0.27 0.43 -0.13 15 1 0.30 -0.18 -0.06 0.04 -0.05 -0.03 0.15 0.17 0.47 16 1 -0.02 0.08 -0.01 -0.00 0.01 0.00 -0.20 0.04 -0.00 17 1 0.03 -0.06 -0.01 0.01 -0.06 -0.01 -0.04 -0.00 0.19 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 -0.09 0.14 0.00 -0.01 0.02 0.00 -0.08 -0.15 0.04 21 1 0.09 -0.06 0.02 0.04 -0.04 -0.01 -0.03 -0.08 -0.17 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 -0.01 -0.04 -0.02 -0.03 -0.04 -0.03 -0.01 -0.02 -0.00 2 6 0.01 -0.03 0.02 -0.02 0.03 -0.03 0.00 -0.00 0.00 3 6 -0.05 0.01 0.04 0.01 0.01 -0.01 0.01 -0.00 -0.01 4 6 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.00 -0.01 -0.01 5 6 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.03 -0.01 -0.01 6 6 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 7 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.02 0.00 -0.00 0.03 -0.01 -0.00 -0.04 0.00 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 -0.01 0.01 0.02 -0.10 -0.03 -0.16 0.32 0.10 0.52 12 1 0.01 0.01 -0.03 0.01 0.12 0.01 -0.04 -0.36 -0.03 13 1 0.04 0.01 -0.01 -0.10 -0.12 0.03 0.31 0.44 -0.10 14 1 0.09 0.08 -0.03 0.12 0.25 -0.07 0.08 0.16 -0.04 15 1 0.02 0.04 0.11 0.06 0.10 0.25 0.06 0.06 0.16 16 1 0.51 -0.00 0.00 -0.12 -0.02 -0.00 -0.18 0.00 -0.00 17 1 0.10 -0.07 -0.50 -0.03 0.01 0.12 -0.04 0.02 0.18 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 0.12 0.30 -0.07 0.23 0.39 -0.11 0.06 0.13 -0.03 21 1 0.07 0.12 0.29 0.10 0.18 0.42 0.04 0.04 0.12 43 44 45 A A A Frequencies -- 1532.3378 1533.8046 3016.9668 Red. masses -- 1.0805 1.0653 1.0700 Frc consts -- 1.4948 1.4766 5.7380 IR Inten -- 4.2919 4.1412 10.0715 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 2 6 -0.02 0.03 -0.02 0.01 -0.02 0.01 0.00 -0.00 0.01 3 6 -0.04 -0.00 0.03 0.02 -0.00 -0.01 0.00 0.00 0.01 4 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.02 -0.03 -0.06 5 6 0.00 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 0.04 6 6 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 7 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 0.01 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 0.28 -0.10 0.09 0.28 -0.18 -0.07 -0.02 -0.03 0.02 12 1 -0.10 -0.18 0.39 -0.12 -0.13 0.53 0.03 0.00 0.01 13 1 -0.27 0.11 -0.00 -0.47 0.01 0.03 -0.00 0.00 -0.01 14 1 0.12 0.17 -0.05 -0.08 -0.19 0.05 0.11 0.11 0.82 15 1 0.02 0.09 0.19 -0.08 -0.06 -0.19 0.12 0.21 -0.15 16 1 0.33 0.01 -0.00 -0.19 0.00 0.00 -0.00 -0.01 -0.13 17 1 0.06 -0.03 -0.32 -0.03 0.01 0.18 -0.04 -0.00 -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 -0.12 -0.21 0.06 0.10 0.18 -0.05 0.01 0.00 0.04 21 1 -0.07 -0.08 -0.22 0.04 0.08 0.20 0.01 0.01 -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 -- 13.4490 11.0049 35.6903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 2 6 0.01 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 3 6 0.01 -0.00 -0.05 -0.00 -0.00 -0.01 0.03 -0.00 -0.04 4 6 0.00 0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -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 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 7 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.00 0.01 0.07 0.00 -0.01 -0.06 -0.00 -0.00 -0.04 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 0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.02 -0.03 0.02 12 1 -0.02 0.00 -0.01 0.02 -0.00 0.01 0.03 -0.00 0.01 13 1 0.01 0.01 0.10 -0.02 -0.02 -0.15 -0.01 -0.01 -0.10 14 1 -0.03 -0.03 -0.20 0.03 0.03 0.21 0.02 0.02 0.17 15 1 -0.02 -0.04 0.03 0.09 0.16 -0.10 0.12 0.21 -0.13 16 1 0.04 0.06 0.63 0.00 0.01 0.08 0.04 0.06 0.59 17 1 -0.16 -0.01 -0.05 0.02 -0.00 0.00 -0.41 -0.01 -0.12 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 0.01 0.01 0.07 0.00 0.01 0.03 -0.01 -0.02 -0.12 21 1 -0.00 -0.01 0.01 -0.02 -0.04 0.02 -0.00 0.00 0.00 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 39.7594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.03 -0.04 -0.05 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 -0.01 0.02 0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 4 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.03 -0.05 0.06 5 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 7 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 1 0.00 -0.01 -0.06 0.00 -0.01 -0.10 -0.00 0.01 0.06 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 0.25 0.40 -0.26 -0.01 -0.01 0.01 -0.03 -0.05 0.03 12 1 -0.37 0.01 -0.09 0.01 -0.00 0.00 0.01 0.00 -0.00 13 1 0.08 0.08 0.71 -0.00 -0.00 -0.03 0.01 0.01 0.08 14 1 0.02 0.01 0.10 -0.00 -0.00 -0.02 -0.05 -0.06 -0.31 15 1 0.03 0.04 -0.03 0.01 0.02 -0.01 0.38 0.67 -0.41 16 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 17 1 -0.05 -0.00 -0.01 -0.03 -0.00 -0.01 0.29 0.00 0.07 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 0.11 0.11 0.84 0.00 0.00 0.01 21 1 0.00 0.01 -0.00 0.19 0.32 -0.22 0.02 0.03 -0.02 52 53 54 A A A Frequencies -- 3076.5607 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 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.02 -0.03 0.04 2 6 -0.02 0.04 0.02 0.02 -0.05 -0.05 0.00 -0.00 -0.00 3 6 -0.06 -0.00 -0.04 -0.03 -0.00 -0.03 -0.00 0.00 -0.00 4 6 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 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 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.07 7 35 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 1 -0.00 -0.00 -0.01 0.00 -0.01 -0.15 -0.02 0.08 0.79 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 0.01 0.02 -0.01 0.01 0.02 -0.01 0.05 0.07 -0.04 12 1 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.00 -0.01 13 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.05 14 1 0.02 0.03 0.17 0.02 0.02 0.13 0.01 0.01 0.05 15 1 -0.05 -0.09 0.05 -0.07 -0.12 0.07 -0.02 -0.03 0.02 16 1 0.01 0.03 0.32 0.01 0.03 0.33 0.00 0.00 0.02 17 1 0.74 0.01 0.19 0.31 0.00 0.08 0.01 -0.00 0.00 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 -0.01 -0.10 0.02 0.02 0.16 -0.03 -0.03 -0.16 21 1 -0.02 -0.02 0.02 0.07 0.11 -0.07 0.26 0.42 -0.26 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 69.3253 15.7207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.02 0.03 -0.05 -0.00 -0.00 0.00 2 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 5 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.02 0.00 -0.00 -0.04 -0.00 0.00 -0.00 7 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.01 -0.02 -0.21 -0.02 0.05 0.53 -0.00 0.00 0.01 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 -0.32 -0.51 0.30 -0.16 -0.27 0.16 0.14 0.25 -0.16 12 1 0.13 0.00 0.01 0.06 0.00 0.00 0.89 -0.04 0.20 13 1 0.06 0.07 0.52 0.03 0.04 0.30 0.01 0.02 0.20 14 1 0.01 0.00 0.03 0.01 0.01 0.06 0.00 -0.00 0.00 15 1 -0.03 -0.05 0.03 -0.02 -0.04 0.02 0.00 0.00 -0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.05 -0.00 0.00 0.00 17 1 -0.01 -0.00 -0.00 0.03 0.00 0.01 0.00 0.00 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 -0.03 -0.03 -0.21 0.05 0.06 0.35 -0.00 -0.00 -0.00 21 1 0.18 0.29 -0.18 -0.26 -0.43 0.27 0.00 0.01 -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 35 and mass 78.91834 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 176.02006 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 778.313488 2080.565363 2724.155305 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 -164.895672 Total V=0 0.369004D+16 15.567031 35.844414 Vib (Bot) 0.353015D-85 -85.452207 -196.760978 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 -0.000006617 -0.000004872 -0.000003542 2 6 0.000009347 0.000008964 0.000036054 3 6 -0.000004458 0.000013447 -0.000000869 4 6 -0.000006499 0.000003271 0.000058265 5 6 -0.000026650 0.000003709 -0.000021783 6 6 0.000027162 -0.000012144 -0.000069991 7 35 0.000005657 -0.000002058 -0.000013833 8 1 0.000003696 -0.000008585 0.000039365 9 1 -0.000009821 0.000005389 -0.000002690 10 6 0.000002003 0.000000003 0.000002060 11 1 0.000005380 0.000001698 -0.000002160 12 1 0.000002011 0.000006214 -0.000004033 13 1 -0.000004179 -0.000000852 -0.000004170 14 1 0.000000428 -0.000004053 -0.000001466 15 1 -0.000003829 -0.000002928 -0.000008870 16 1 0.000001027 -0.000002445 0.000001679 17 1 0.000002369 -0.000004142 0.000002564 18 1 0.000006040 -0.000005120 -0.000000009 19 1 0.000004031 -0.000003286 -0.000006547 20 1 0.000004373 0.000011922 0.000002027 21 1 -0.000011471 -0.000004135 -0.000002053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069991 RMS 0.000015393 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047995 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 2.90774 0.00003 0.00000 0.00012 0.00012 2.90786 R2 2.88751 0.00001 0.00000 0.00005 0.00005 2.88756 R3 2.07435 -0.00001 0.00000 -0.00002 -0.00002 2.07432 R4 2.06933 0.00001 0.00000 0.00003 0.00003 2.06936 R5 2.89847 -0.00001 0.00000 -0.00005 -0.00005 2.89842 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 2.89906 -0.00001 0.00000 -0.00005 -0.00005 2.89901 R9 2.07798 0.00000 0.00000 0.00001 0.00001 2.07799 R10 2.07335 0.00000 0.00000 0.00001 0.00001 2.07336 R11 2.92565 0.00005 0.00000 0.00019 0.00019 2.92584 R12 2.07997 -0.00000 0.00000 -0.00002 -0.00002 2.07995 R13 2.07399 -0.00001 0.00000 -0.00002 -0.00002 2.07396 R14 2.89935 -0.00002 0.00000 -0.00006 -0.00006 2.89929 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 3.79693 0.00001 0.00000 -0.00010 -0.00010 3.79683 R18 2.06759 -0.00000 0.00000 0.00002 0.00002 2.06761 R19 2.07104 0.00001 0.00000 0.00001 0.00001 2.07105 R20 2.06576 0.00000 0.00000 0.00001 0.00001 2.06577 R21 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A1 1.93415 0.00000 0.00000 0.00002 0.00002 1.93417 A2 1.91345 0.00000 0.00000 -0.00002 -0.00002 1.91343 A3 1.93524 -0.00000 0.00000 -0.00003 -0.00003 1.93521 A4 1.89889 -0.00001 0.00000 -0.00006 -0.00006 1.89882 A5 1.91544 0.00000 0.00000 0.00006 0.00006 1.91550 A6 1.86508 0.00000 0.00000 0.00003 0.00003 1.86511 A7 1.93637 0.00001 0.00000 0.00004 0.00004 1.93641 A8 1.91178 0.00000 0.00000 0.00001 0.00001 1.91179 A9 1.91002 -0.00001 0.00000 -0.00011 -0.00011 1.90990 A10 1.91047 -0.00000 0.00000 0.00001 0.00001 1.91048 A11 1.93420 -0.00000 0.00000 0.00000 0.00000 1.93420 A12 1.85937 0.00000 0.00000 0.00005 0.00005 1.85942 A13 1.93589 -0.00000 0.00000 -0.00001 -0.00001 1.93587 A14 1.90771 -0.00000 0.00000 -0.00001 -0.00001 1.90770 A15 1.92746 0.00000 0.00000 0.00002 0.00002 1.92748 A16 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A17 1.92126 0.00000 0.00000 0.00004 0.00004 1.92131 A18 1.86026 -0.00000 0.00000 -0.00005 -0.00005 1.86022 A19 1.97346 0.00000 0.00000 -0.00002 -0.00002 1.97344 A20 1.90862 0.00000 0.00000 0.00005 0.00005 1.90867 A21 1.92806 -0.00000 0.00000 0.00002 0.00002 1.92807 A22 1.89949 -0.00000 0.00000 0.00001 0.00001 1.89950 A23 1.89562 -0.00000 0.00000 -0.00012 -0.00012 1.89550 A24 1.85462 0.00000 0.00000 0.00007 0.00007 1.85468 A25 1.89532 0.00001 0.00000 0.00007 0.00007 1.89539 A26 1.88400 0.00000 0.00000 -0.00002 -0.00002 1.88398 A27 1.93283 -0.00000 0.00000 -0.00003 -0.00003 1.93280 A28 1.87245 -0.00001 0.00000 -0.00005 -0.00005 1.87240 A29 1.97885 0.00000 0.00000 0.00004 0.00004 1.97889 A30 1.89725 0.00000 0.00000 -0.00001 -0.00001 1.89724 A31 1.97954 -0.00000 0.00000 -0.00010 -0.00010 1.97944 A32 1.88454 0.00001 0.00000 0.00015 0.00015 1.88469 A33 1.93515 -0.00001 0.00000 -0.00023 -0.00023 1.93491 A34 1.93245 -0.00000 0.00000 0.00008 0.00008 1.93254 A35 1.92552 -0.00001 0.00000 -0.00020 -0.00020 1.92532 A36 1.79774 0.00001 0.00000 0.00033 0.00033 1.79808 A37 1.92809 0.00000 0.00000 0.00003 0.00003 1.92812 A38 1.94321 0.00001 0.00000 0.00005 0.00005 1.94325 A39 1.93497 -0.00000 0.00000 -0.00002 -0.00002 1.93495 A40 1.89181 -0.00001 0.00000 -0.00003 -0.00003 1.89178 A41 1.87922 0.00000 0.00000 0.00003 0.00003 1.87925 A42 1.88451 -0.00000 0.00000 -0.00005 -0.00005 1.88446 D1 -0.96353 0.00000 0.00000 -0.00002 -0.00002 -0.96355 D2 1.14754 0.00000 0.00000 0.00003 0.00003 1.14757 D3 -3.10319 0.00000 0.00000 0.00003 0.00003 -3.10316 D4 1.13278 -0.00000 0.00000 -0.00010 -0.00010 1.13268 D5 -3.03933 -0.00000 0.00000 -0.00005 -0.00005 -3.03938 D6 -1.00687 -0.00000 0.00000 -0.00005 -0.00005 -1.00693 D7 -3.09520 -0.00000 0.00000 -0.00009 -0.00009 -3.09529 D8 -0.98412 -0.00000 0.00000 -0.00005 -0.00005 -0.98417 D9 1.04833 -0.00000 0.00000 -0.00005 -0.00005 1.04828 D10 0.98390 -0.00001 0.00000 -0.00002 -0.00002 0.98389 D11 3.13218 -0.00001 0.00000 0.00014 0.00014 3.13232 D12 -1.19375 0.00001 0.00000 0.00050 0.00050 -1.19325 D13 -1.12108 -0.00001 0.00000 0.00004 0.00004 -1.12104 D14 1.02720 -0.00000 0.00000 0.00020 0.00020 1.02739 D15 2.98445 0.00001 0.00000 0.00056 0.00056 2.98501 D16 3.12709 -0.00001 0.00000 0.00000 0.00000 3.12709 D17 -1.00782 -0.00000 0.00000 0.00016 0.00016 -1.00766 D18 0.94943 0.00001 0.00000 0.00052 0.00052 0.94996 D19 0.96135 0.00000 0.00000 -0.00002 -0.00002 0.96132 D20 -1.14571 0.00000 0.00000 -0.00001 -0.00001 -1.14572 D21 3.09625 0.00000 0.00000 0.00004 0.00004 3.09629 D22 -1.15050 -0.00000 0.00000 -0.00007 -0.00007 -1.15057 D23 3.02563 -0.00000 0.00000 -0.00006 -0.00006 3.02557 D24 0.98440 0.00000 0.00000 -0.00001 -0.00001 0.98439 D25 3.08692 -0.00000 0.00000 -0.00013 -0.00013 3.08679 D26 0.97987 -0.00000 0.00000 -0.00012 -0.00012 0.97974 D27 -1.06136 -0.00000 0.00000 -0.00007 -0.00007 -1.06143 D28 -0.97406 0.00000 0.00000 0.00006 0.00006 -0.97399 D29 1.14536 0.00000 0.00000 0.00009 0.00009 1.14546 D30 -3.10257 0.00001 0.00000 0.00022 0.00022 -3.10236 D31 1.13186 -0.00000 0.00000 0.00004 0.00004 1.13191 D32 -3.03190 -0.00000 0.00000 0.00008 0.00008 -3.03182 D33 -0.99665 0.00000 0.00000 0.00020 0.00020 -0.99645 D34 -3.11256 -0.00000 0.00000 0.00001 0.00001 -3.11255 D35 -0.99314 -0.00000 0.00000 0.00005 0.00005 -0.99309 D36 1.04211 0.00000 0.00000 0.00017 0.00017 1.04228 D37 0.94799 0.00000 0.00000 0.00003 0.00003 0.94802 D38 -1.07667 0.00000 0.00000 0.00006 0.00006 -1.07661 D39 3.13152 0.00000 0.00000 0.00011 0.00011 3.13163 D40 -1.17657 -0.00000 0.00000 -0.00003 -0.00003 -1.17660 D41 3.08195 0.00000 0.00000 0.00000 0.00000 3.08196 D42 1.00696 0.00000 0.00000 0.00005 0.00005 1.00701 D43 3.09460 -0.00000 0.00000 -0.00005 -0.00005 3.09455 D44 1.06993 0.00000 0.00000 -0.00001 -0.00001 1.06992 D45 -1.00506 0.00000 0.00000 0.00003 0.00003 -1.00503 D46 -0.95487 0.00001 0.00000 -0.00001 -0.00001 -0.95488 D47 -3.07655 -0.00000 0.00000 -0.00020 -0.00020 -3.07676 D48 1.22797 -0.00001 0.00000 -0.00054 -0.00054 1.22742 D49 1.07723 0.00001 0.00000 -0.00003 -0.00003 1.07721 D50 -1.04444 -0.00000 0.00000 -0.00022 -0.00022 -1.04466 D51 -3.02311 -0.00001 0.00000 -0.00056 -0.00056 -3.02367 D52 -3.11109 0.00001 0.00000 -0.00005 -0.00005 -3.11113 D53 1.05042 -0.00000 0.00000 -0.00024 -0.00024 1.05018 D54 -0.92825 -0.00001 0.00000 -0.00058 -0.00058 -0.92883 D55 1.00821 -0.00000 0.00000 -0.00016 -0.00016 1.00805 D56 3.11119 -0.00000 0.00000 -0.00016 -0.00016 3.11103 D57 -1.07360 -0.00000 0.00000 -0.00021 -0.00021 -1.07381 D58 -3.13945 0.00000 0.00000 -0.00006 -0.00006 -3.13952 D59 -1.03647 0.00000 0.00000 -0.00006 -0.00006 -1.03653 D60 1.06192 0.00000 0.00000 -0.00011 -0.00011 1.06181 D61 -1.05876 -0.00000 0.00000 -0.00011 -0.00011 -1.05887 D62 1.04423 -0.00000 0.00000 -0.00011 -0.00011 1.04412 D63 -3.14057 -0.00000 0.00000 -0.00015 -0.00015 -3.14072 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000788 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-3.586822D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.528 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0977 -DE/DX = 0.0 ! ! R4 R(1,21) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5338 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0998 -DE/DX = 0.0 ! ! R7 R(2,19) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5341 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0996 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0972 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5482 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1007 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0975 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5343 -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) 2.0092 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0941 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0959 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0932 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8186 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.6326 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.881 -DE/DX = 0.0 ! ! A4 A(6,1,20) 108.7981 -DE/DX = 0.0 ! ! A5 A(6,1,21) 109.7466 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.861 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.9457 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.5368 -DE/DX = 0.0 ! ! A9 A(1,2,19) 109.4359 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.462 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.8212 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.5343 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.9181 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.304 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.4353 -DE/DX = 0.0 ! ! A16 A(4,3,16) 109.4139 -DE/DX = 0.0 ! ! A17 A(4,3,17) 110.0803 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.5852 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.0707 -DE/DX = 0.0 ! ! A20 A(3,4,14) 109.3558 -DE/DX = 0.0 ! ! A21 A(3,4,15) 110.4695 -DE/DX = 0.0 ! ! A22 A(5,4,14) 108.8328 -DE/DX = 0.0 ! ! A23 A(5,4,15) 108.611 -DE/DX = 0.0 ! ! A24 A(14,4,15) 106.2617 -DE/DX = 0.0 ! ! A25 A(4,5,6) 108.5937 -DE/DX = 0.0 ! ! A26 A(4,5,9) 107.9452 -DE/DX = 0.0 ! ! A27 A(4,5,10) 110.7433 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.2836 -DE/DX = 0.0 ! ! A29 A(6,5,10) 113.3796 -DE/DX = 0.0 ! ! A30 A(9,5,10) 108.7042 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.4191 -DE/DX = 0.0 ! ! A32 A(1,6,7) 107.976 -DE/DX = 0.0 ! ! A33 A(1,6,8) 110.8757 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.7215 -DE/DX = 0.0 ! ! A35 A(5,6,8) 110.324 -DE/DX = 0.0 ! ! A36 A(7,6,8) 103.0032 -DE/DX = 0.0 ! ! A37 A(5,10,11) 110.4714 -DE/DX = 0.0 ! ! A38 A(5,10,12) 111.3376 -DE/DX = 0.0 ! ! A39 A(5,10,13) 110.8655 -DE/DX = 0.0 ! ! A40 A(11,10,12) 108.3928 -DE/DX = 0.0 ! ! A41 A(11,10,13) 107.6716 -DE/DX = 0.0 ! ! A42 A(12,10,13) 107.9745 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.2064 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 65.7494 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -177.7996 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 64.9035 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -174.1407 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -57.6897 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -177.342 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -56.3861 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 60.0649 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 56.3735 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 179.4605 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -68.3969 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -64.233 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 58.854 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 170.9966 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 179.1691 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -57.7439 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 54.3986 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.0811 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -65.6443 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 177.4022 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -65.9188 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 173.3557 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 56.4022 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 176.8676 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 56.1422 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -60.8113 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.8093 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 65.6246 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -177.7644 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 64.8511 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -173.7151 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -57.104 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -178.3367 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -56.9028 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 59.7083 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 54.3158 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -61.6888 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 179.4229 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -67.4125 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 176.5828 -DE/DX = 0.0 ! ! D42 D(14,4,5,10) 57.6945 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 177.3074 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 61.3027 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) -57.5856 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -54.7102 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -176.2735 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 70.3573 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 61.721 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -59.8423 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -173.2115 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -178.2523 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 60.1845 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -53.1848 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) 57.7661 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 178.2581 -DE/DX = 0.0 ! ! D57 D(4,5,10,13) -61.5129 -DE/DX = 0.0 ! ! D58 D(6,5,10,11) -179.8774 -DE/DX = 0.0 ! ! D59 D(6,5,10,12) -59.3853 -DE/DX = 0.0 ! ! D60 D(6,5,10,13) 60.8436 -DE/DX = 0.0 ! ! D61 D(9,5,10,11) -60.6622 -DE/DX = 0.0 ! ! D62 D(9,5,10,12) 59.8298 -DE/DX = 0.0 ! ! D63 D(9,5,10,13) -179.9413 -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 0.840918D+01 x 0.837537D-01 0.212881D+00 0.710093D+00 y -0.580700D-01 -0.147599D+00 -0.492338D+00 z 0.986591D+00 0.250766D+01 0.836466D+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 0.829648D+02 0.122941D+02 0.136791D+02 yx 0.654009D+01 0.969141D+00 0.107831D+01 yy 0.771989D+02 0.114397D+02 0.127284D+02 zx 0.293535D+01 0.434974D+00 0.483974D+00 zy -0.516467D+01 -0.765325D+00 -0.851539D+00 zz 0.106296D+03 0.157515D+02 0.175259D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00444833 0.00701529 0.01593783 6 -0.24541465 0.17178291 2.90899159 6 2.36632953 0.23379256 4.16441236 6 3.97893784 2.39146185 3.09272355 6 4.26636774 2.27215040 0.18367399 6 1.62312164 2.16361861 -1.00278922 35 1.85755365 1.77492983 -4.77248967 1 0.66140997 3.98049028 -0.78135201 1 5.23038037 0.49321476 -0.29218563 6 5.86891541 4.48364877 -0.78033323 1 7.73412654 4.47296872 0.11971355 1 6.13216323 4.38516787 -2.82688163 1 4.96639554 6.29835321 -0.33754722 1 3.12130026 4.21485416 3.60846183 1 5.86931037 2.37683153 3.94577402 1 3.32980705 -1.57770426 3.83547722 1 2.17728329 0.43906585 6.21889965 1 -1.30112889 1.88684802 3.42189927 1 -1.35769540 -1.43473290 3.60112210 1 0.87295762 -1.79793864 -0.50867858 1 -1.86769775 0.05238785 -0.88315029 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 0.840918D+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 0.840918D+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 0.826717D+02 0.122507D+02 0.136307D+02 yx 0.698119D+01 0.103450D+01 0.115104D+01 yy 0.767282D+02 0.113699D+02 0.126508D+02 zx 0.511114D+00 0.757394D-01 0.842714D-01 zy -0.284292D+01 -0.421277D+00 -0.468734D+00 zz 0.107060D+03 0.158647D+02 0.176518D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\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 S,S-1-bromo-2-methylcyclohexane\\0,1\C,-0.0016241553,0.0 0320633,0.0088054193\C,0.0008103825,0.0002987249,1.5475124217\C,1.4341 252908,-0.0024136882,2.093551051\C,2.2393717331,1.1727318768,1.5242292 035\C,2.2607816119,1.2002090408,-0.0235655137\C,0.8138765555,1.1761675 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ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 25 minutes 56.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 24.7 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 10:57:05 2020.