Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509388/Gau-16437.inp" -scrdir="/scratch/webmo-13362/509388/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16438. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- C7H13Cl R,S-1-chloro-2-methylcyclohexane ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 Cl 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 1 0 0.768203 1.107016 -2.388940 8 17 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 H 2.742746 4.151322 4.658476 4.171551 2.791329 8 Cl 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 H 1.843342 0.000000 8 Cl 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 C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123310 -1.025421 0.715118 2 6 0 -2.007994 -0.134337 -0.172334 3 6 0 -1.603387 1.339818 -0.047625 4 6 0 -0.112217 1.525736 -0.355654 5 6 0 0.805124 0.645451 0.525764 6 6 0 0.358019 -0.818775 0.394297 7 1 0 1.351525 -1.914922 1.493987 8 17 0 0.581639 -1.182492 -0.614510 9 1 0 0.653302 0.938849 1.575061 10 6 0 2.278098 0.863941 0.161895 11 1 0 2.540280 1.924278 0.253480 12 1 0 2.943323 0.290863 0.813079 13 1 0 2.474939 0.560925 -0.874700 14 1 0 0.074104 1.284997 -1.413515 15 1 0 0.178146 2.575903 -0.224393 16 1 0 -1.812123 1.689095 0.973944 17 1 0 -2.207520 1.961114 -0.720571 18 1 0 -1.914787 -0.451954 -1.221145 19 1 0 -3.060502 -0.273964 0.103191 20 1 0 -1.291803 -0.779411 1.771700 21 1 0 -1.382761 -2.081878 0.587786 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4890976 1.8850495 1.2996430 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 523.3283753706 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 2.15D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -733.975919289 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.9999 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54032 -10.25815 -10.19585 -10.19290 -10.19161 Alpha occ. eigenvalues -- -10.18974 -10.18799 -10.17728 -9.50651 -7.27070 Alpha occ. eigenvalues -- -7.25428 -7.25120 -1.12584 -0.82643 -0.78831 Alpha occ. eigenvalues -- -0.72311 -0.67498 -0.63702 -0.60013 -0.55631 Alpha occ. eigenvalues -- -0.54595 -0.53305 -0.47034 -0.45684 -0.43234 Alpha occ. eigenvalues -- -0.42315 -0.40684 -0.39389 -0.38165 -0.36027 Alpha occ. eigenvalues -- -0.34928 -0.33141 -0.32789 -0.32272 -0.23310 Alpha occ. eigenvalues -- -0.18764 Alpha virt. eigenvalues -- -0.02557 0.08472 0.10431 0.11437 0.13560 Alpha virt. eigenvalues -- 0.14250 0.14784 0.15513 0.15893 0.16780 Alpha virt. eigenvalues -- 0.17583 0.18194 0.18861 0.19206 0.20554 Alpha virt. eigenvalues -- 0.20766 0.23516 0.24816 0.26433 0.26598 Alpha virt. eigenvalues -- 0.27317 0.39161 0.44058 0.45069 0.48763 Alpha virt. eigenvalues -- 0.50747 0.51195 0.52269 0.55010 0.58949 Alpha virt. eigenvalues -- 0.60653 0.61489 0.63846 0.65033 0.65591 Alpha virt. eigenvalues -- 0.67233 0.69943 0.71190 0.72308 0.73321 Alpha virt. eigenvalues -- 0.77538 0.78099 0.81454 0.83644 0.85735 Alpha virt. eigenvalues -- 0.85941 0.87624 0.88471 0.90330 0.90646 Alpha virt. eigenvalues -- 0.91504 0.92498 0.93385 0.93680 0.95327 Alpha virt. eigenvalues -- 0.95709 0.96624 0.98606 1.00342 1.06217 Alpha virt. eigenvalues -- 1.09890 1.15334 1.19626 1.20880 1.33430 Alpha virt. eigenvalues -- 1.37697 1.42701 1.43471 1.48713 1.56287 Alpha virt. eigenvalues -- 1.59936 1.65419 1.69302 1.72165 1.74129 Alpha virt. eigenvalues -- 1.80499 1.85900 1.88404 1.90590 1.92471 Alpha virt. eigenvalues -- 1.94408 1.97660 1.99304 2.03567 2.06012 Alpha virt. eigenvalues -- 2.09962 2.14032 2.16740 2.19323 2.24827 Alpha virt. eigenvalues -- 2.25936 2.28356 2.31154 2.37219 2.37926 Alpha virt. eigenvalues -- 2.40042 2.41390 2.50907 2.53515 2.59589 Alpha virt. eigenvalues -- 2.66729 2.69304 2.72941 2.78869 2.80281 Alpha virt. eigenvalues -- 3.24800 4.12377 4.22775 4.27673 4.34194 Alpha virt. eigenvalues -- 4.36875 4.56543 4.59709 4.66146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.326787 0.332524 -0.042169 -0.022149 -0.059065 0.481088 2 C 0.332524 5.080064 0.367231 -0.035147 -0.025789 -0.045144 3 C -0.042169 0.367231 5.005670 0.363174 -0.030787 -0.005720 4 C -0.022149 -0.035147 0.363174 5.103831 0.347180 -0.047498 5 C -0.059065 -0.025789 -0.030787 0.347180 5.212456 0.461784 6 C 0.481088 -0.045144 -0.005720 -0.047498 0.461784 5.156909 7 H -0.025607 0.002845 -0.000301 0.002546 -0.021945 0.236355 8 Cl -0.303929 0.028616 -0.012435 0.021910 -0.306629 0.016756 9 H -0.002698 -0.000545 -0.003207 -0.039248 0.353113 -0.048571 10 C 0.003897 0.000252 0.004627 -0.057079 0.385269 -0.039245 11 H -0.000055 0.000001 0.000056 -0.003704 -0.028034 0.004827 12 H -0.000077 0.000029 -0.000182 0.005476 -0.032879 -0.000053 13 H 0.000099 -0.000037 0.000058 -0.005753 -0.035169 -0.013333 14 H 0.000516 -0.004755 -0.039195 0.364489 -0.043473 -0.014839 15 H -0.000132 0.004743 -0.031405 0.373909 -0.030871 0.005440 16 H -0.002043 -0.042336 0.375241 -0.041410 -0.002705 -0.002451 17 H 0.004811 -0.032261 0.367924 -0.030841 0.004249 0.000346 18 H -0.044015 0.369052 -0.039199 -0.004834 0.000669 -0.011940 19 H -0.029029 0.376432 -0.032248 0.004769 -0.000038 0.004740 20 H 0.343726 -0.032172 -0.004326 -0.000618 0.000850 -0.040301 21 H 0.365715 -0.037131 0.005090 0.000054 0.004205 -0.034314 7 8 9 10 11 12 1 C -0.025607 -0.303929 -0.002698 0.003897 -0.000055 -0.000077 2 C 0.002845 0.028616 -0.000545 0.000252 0.000001 0.000029 3 C -0.000301 -0.012435 -0.003207 0.004627 0.000056 -0.000182 4 C 0.002546 0.021910 -0.039248 -0.057079 -0.003704 0.005476 5 C -0.021945 -0.306629 0.353113 0.385269 -0.028034 -0.032879 6 C 0.236355 0.016756 -0.048571 -0.039245 0.004827 -0.000053 7 H 1.175289 -0.113172 0.000864 -0.006616 0.000007 0.009386 8 Cl -0.113172 17.231438 0.021836 -0.008825 -0.001242 0.001517 9 H 0.000864 0.021836 0.606305 -0.036031 -0.003267 -0.002460 10 C -0.006616 -0.008825 -0.036031 5.124373 0.372585 0.362842 11 H 0.000007 -0.001242 -0.003267 0.372585 0.562207 -0.027730 12 H 0.009386 0.001517 -0.002460 0.362842 -0.027730 0.544298 13 H 0.000165 0.016423 0.005285 0.367848 -0.030001 -0.028431 14 H -0.000011 0.017320 0.005995 -0.004247 -0.000254 -0.000036 15 H 0.000002 -0.001299 -0.004799 -0.003644 0.004273 -0.000002 16 H -0.000032 0.000437 0.004355 0.000017 -0.000009 -0.000001 17 H 0.000001 -0.000397 -0.000052 -0.000144 -0.000004 0.000002 18 H -0.000020 0.016222 0.000035 -0.000005 -0.000001 -0.000000 19 H 0.000000 -0.001070 -0.000004 0.000003 -0.000000 -0.000000 20 H 0.000951 0.020013 0.002317 -0.000034 -0.000013 -0.000002 21 H -0.000434 0.008672 -0.000010 -0.000140 0.000002 -0.000002 13 14 15 16 17 18 1 C 0.000099 0.000516 -0.000132 -0.002043 0.004811 -0.044015 2 C -0.000037 -0.004755 0.004743 -0.042336 -0.032261 0.369052 3 C 0.000058 -0.039195 -0.031405 0.375241 0.367924 -0.039199 4 C -0.005753 0.364489 0.373909 -0.041410 -0.030841 -0.004834 5 C -0.035169 -0.043473 -0.030871 -0.002705 0.004249 0.000669 6 C -0.013333 -0.014839 0.005440 -0.002451 0.000346 -0.011940 7 H 0.000165 -0.000011 0.000002 -0.000032 0.000001 -0.000020 8 Cl 0.016423 0.017320 -0.001299 0.000437 -0.000397 0.016222 9 H 0.005285 0.005995 -0.004799 0.004355 -0.000052 0.000035 10 C 0.367848 -0.004247 -0.003644 0.000017 -0.000144 -0.000005 11 H -0.030001 -0.000254 0.004273 -0.000009 -0.000004 -0.000001 12 H -0.028431 -0.000036 -0.000002 -0.000001 0.000002 -0.000000 13 H 0.566370 0.004864 -0.000370 0.000005 0.000001 -0.000012 14 H 0.004864 0.603429 -0.035072 0.005703 -0.004219 0.003488 15 H -0.000370 -0.035072 0.578855 -0.004416 -0.002384 -0.000042 16 H 0.000005 0.005703 -0.004416 0.601809 -0.036131 0.005686 17 H 0.000001 -0.004219 -0.002384 -0.036131 0.597611 -0.004151 18 H -0.000012 0.003488 -0.000042 0.005686 -0.004151 0.596957 19 H 0.000000 -0.000046 -0.000143 -0.004471 -0.002091 -0.034955 20 H -0.000000 0.000049 -0.000007 0.004276 -0.000030 0.005517 21 H 0.000002 -0.000020 0.000011 -0.000040 -0.000152 -0.003163 19 20 21 1 C -0.029029 0.343726 0.365715 2 C 0.376432 -0.032172 -0.037131 3 C -0.032248 -0.004326 0.005090 4 C 0.004769 -0.000618 0.000054 5 C -0.000038 0.000850 0.004205 6 C 0.004740 -0.040301 -0.034314 7 H 0.000000 0.000951 -0.000434 8 Cl -0.001070 0.020013 0.008672 9 H -0.000004 0.002317 -0.000010 10 C 0.000003 -0.000034 -0.000140 11 H -0.000000 -0.000013 0.000002 12 H -0.000000 -0.000002 -0.000002 13 H 0.000000 -0.000000 0.000002 14 H -0.000046 0.000049 -0.000020 15 H -0.000143 -0.000007 0.000011 16 H -0.004471 0.004276 -0.000040 17 H -0.002091 -0.000030 -0.000152 18 H -0.034955 0.005517 -0.003163 19 H 0.574836 -0.004450 -0.002592 20 H -0.004450 0.582769 -0.027221 21 H -0.002592 -0.027221 0.563785 Mulliken charges: 1 1 C -0.328193 2 C -0.306474 3 C -0.247898 4 C -0.299058 5 C -0.152391 6 C -0.064836 7 H -0.260274 8 Cl 0.347838 9 H 0.140787 10 C -0.465703 11 H 0.150357 12 H 0.168305 13 H 0.151987 14 H 0.140314 15 H 0.147356 16 H 0.138515 17 H 0.137912 18 H 0.144710 19 H 0.150358 20 H 0.148706 21 H 0.157682 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021806 2 C -0.011405 3 C 0.028530 4 C -0.011388 5 C -0.011605 6 C -0.325109 8 Cl 0.347838 10 C 0.004946 Electronic spatial extent (au): = 1059.6548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5140 Y= 1.8279 Z= -1.5866 Tot= 2.8550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4241 YY= -59.4867 ZZ= -60.5312 XY= 3.0240 XZ= -2.4964 YZ= 3.4806 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7232 YY= -0.3394 ZZ= -1.3838 XY= 3.0240 XZ= -2.4964 YZ= 3.4806 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2598 YYY= 3.6015 ZZZ= -12.9526 XYY= -4.3157 XXY= 1.6997 XXZ= -4.3361 XZZ= -4.5293 YZZ= 5.4250 YYZ= -8.1988 XYZ= 5.5436 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -727.1298 YYYY= -519.9137 ZZZZ= -205.1721 XXXY= 5.9636 XXXZ= -8.8673 YYYX= 14.4314 YYYZ= 22.6504 ZZZX= -15.6058 ZZZY= 23.6207 XXYY= -211.5683 XXZZ= -160.7487 YYZZ= -133.0315 XXYZ= 9.2001 YYXZ= -10.8357 ZZXY= 6.7349 N-N= 5.233283753706D+02 E-N=-2.774719320857D+03 KE= 7.340584600122D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013625140 -0.071923537 -0.013461440 2 6 0.001230777 0.000584250 0.000392057 3 6 0.000222228 -0.000942968 -0.000158468 4 6 0.000603852 -0.000628341 0.001014660 5 6 0.057182689 -0.049457761 -0.011030735 6 6 0.834959348 -1.616076495 -0.419733359 7 1 0.013124320 -0.019009326 0.033557567 8 17 -0.921673916 1.759143579 0.409512813 9 1 0.005055313 0.000873314 0.001867134 10 6 -0.001674440 0.000226233 -0.000143997 11 1 -0.001610810 -0.001099292 0.000363578 12 1 -0.001480905 -0.001296809 -0.001781999 13 1 0.002643269 0.000118124 -0.000342611 14 1 0.001152663 -0.000009493 0.001018248 15 1 -0.000860209 0.000305520 -0.001102252 16 1 -0.000117559 0.000249121 -0.000298159 17 1 -0.000028912 0.000102883 -0.000051607 18 1 -0.000788646 -0.000668722 0.000998752 19 1 -0.000093609 0.000814777 -0.001467576 20 1 -0.003221907 -0.005282217 0.002823110 21 1 0.001751315 0.003977160 -0.001975716 ------------------------------------------------------------------- Cartesian Forces: Max 1.759143579 RMS 0.347553293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.027326076 RMS 0.180917199 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 0.00510 0.00590 0.01855 Eigenvalues --- 0.01944 0.03533 0.03683 0.04024 0.04173 Eigenvalues --- 0.04385 0.04760 0.04811 0.04885 0.05433 Eigenvalues --- 0.05543 0.05576 0.05630 0.05647 0.06283 Eigenvalues --- 0.06493 0.08029 0.08035 0.08039 0.08378 Eigenvalues --- 0.08421 0.08551 0.10260 0.12029 0.13028 Eigenvalues --- 0.15338 0.16000 0.16000 0.16000 0.17208 Eigenvalues --- 0.17389 0.21042 0.26830 0.27509 0.27946 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 0.34210 Eigenvalues --- 0.34451 10.53212 RFO step: Lambda=-4.02130409D-01 EMin= 3.30703849D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03608085 RMS(Int)= 0.00105376 Iteration 2 RMS(Cart)= 0.00111610 RMS(Int)= 0.00035645 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00035644 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90568 0.00019 0.00000 0.00038 0.00037 2.90605 R2 2.89070 0.04438 0.00000 0.06306 0.06326 2.95396 R3 2.07464 0.00226 0.00000 0.00304 0.00304 2.07768 R4 2.06977 -0.00076 0.00000 -0.00102 -0.00102 2.06876 R5 2.89837 0.00076 0.00000 0.00149 0.00135 2.89972 R6 2.07833 0.00018 0.00000 0.00024 0.00024 2.07857 R7 2.07283 -0.00109 0.00000 -0.00147 -0.00147 2.07137 R8 2.89877 0.00029 0.00000 0.00106 0.00086 2.89963 R9 2.07798 -0.00020 0.00000 -0.00026 -0.00026 2.07772 R10 2.07340 -0.00005 0.00000 -0.00006 -0.00006 2.07334 R11 2.92347 0.00016 0.00000 0.00014 0.00015 2.92362 R12 2.08019 -0.00012 0.00000 -0.00016 -0.00016 2.08003 R13 2.07387 -0.00119 0.00000 -0.00160 -0.00160 2.07227 R14 2.90375 0.05243 0.00000 0.07555 0.07569 2.97944 R15 2.07883 0.00090 0.00000 0.00122 0.00122 2.08005 R16 2.89677 -0.00209 0.00000 -0.00301 -0.00301 2.89376 R17 3.48341 -0.03315 0.00000 -0.07229 -0.07229 3.41112 R18 2.07008 2.02733 0.00000 0.18541 0.18541 2.25549 R19 2.07133 -0.00133 0.00000 -0.00179 -0.00179 2.06954 R20 2.06576 0.00168 0.00000 0.00225 0.00225 2.06801 R21 2.07448 -0.00112 0.00000 -0.00151 -0.00151 2.07297 A1 1.93674 -0.00100 0.00000 -0.00447 -0.00455 1.93219 A2 1.91484 -0.00598 0.00000 -0.00997 -0.01004 1.90480 A3 1.93434 0.00565 0.00000 0.01056 0.01060 1.94495 A4 1.89673 0.01098 0.00000 0.02186 0.02207 1.91880 A5 1.91273 -0.00927 0.00000 -0.01689 -0.01697 1.89577 A6 1.86677 -0.00023 0.00000 -0.00067 -0.00058 1.86619 A7 1.93724 -0.00258 0.00000 -0.00538 -0.00589 1.93135 A8 1.91163 -0.00001 0.00000 0.00077 0.00083 1.91246 A9 1.91063 0.00126 0.00000 0.00172 0.00195 1.91258 A10 1.91002 0.00532 0.00000 0.01018 0.01048 1.92050 A11 1.93376 -0.00307 0.00000 -0.00558 -0.00558 1.92818 A12 1.85886 -0.00079 0.00000 -0.00145 -0.00152 1.85734 A13 1.93543 0.01560 0.00000 0.02336 0.02322 1.95865 A14 1.90790 -0.00679 0.00000 -0.01158 -0.01155 1.89635 A15 1.92744 -0.00262 0.00000 -0.00212 -0.00207 1.92537 A16 1.90984 -0.00616 0.00000 -0.01021 -0.01019 1.89965 A17 1.92140 -0.00334 0.00000 -0.00364 -0.00358 1.91782 A18 1.86024 0.00260 0.00000 0.00305 0.00298 1.86321 A19 1.97474 -0.00325 0.00000 -0.00681 -0.00727 1.96748 A20 1.90817 0.00513 0.00000 0.01002 0.01025 1.91842 A21 1.92747 -0.00285 0.00000 -0.00533 -0.00528 1.92219 A22 1.89940 -0.00037 0.00000 -0.00012 -0.00005 1.89935 A23 1.89596 0.00236 0.00000 0.00418 0.00437 1.90033 A24 1.85400 -0.00089 0.00000 -0.00162 -0.00168 1.85232 A25 1.89751 -0.00016 0.00000 -0.00202 -0.00208 1.89543 A26 1.88583 -0.00278 0.00000 -0.00479 -0.00477 1.88107 A27 1.93204 0.00581 0.00000 0.01075 0.01080 1.94285 A28 1.87088 0.00669 0.00000 0.01325 0.01333 1.88421 A29 1.97698 -0.00705 0.00000 -0.01154 -0.01158 1.96540 A30 1.89760 -0.00238 0.00000 -0.00542 -0.00541 1.89219 A31 1.97420 -0.02934 0.00000 -0.04918 -0.04976 1.92445 A32 1.89281 -0.00441 0.00000 -0.01653 -0.01889 1.87392 A33 1.92407 0.02080 0.00000 0.04240 0.04270 1.96677 A34 1.93775 -0.00945 0.00000 -0.02562 -0.02756 1.91019 A35 1.91323 0.02937 0.00000 0.05782 0.05811 1.97135 A36 1.81515 -0.00488 0.00000 -0.00523 -0.00438 1.81077 A37 1.92612 -0.00229 0.00000 -0.00416 -0.00417 1.92195 A38 1.94832 -0.00295 0.00000 -0.00525 -0.00526 1.94307 A39 1.93596 0.00401 0.00000 0.00724 0.00725 1.94321 A40 1.88789 0.00212 0.00000 0.00357 0.00356 1.89145 A41 1.87867 -0.00078 0.00000 -0.00137 -0.00136 1.87731 A42 1.88460 -0.00004 0.00000 0.00011 0.00012 1.88472 D1 -0.96493 -0.01274 0.00000 -0.02625 -0.02653 -0.99146 D2 1.14604 -0.00777 0.00000 -0.01648 -0.01669 1.12935 D3 -3.10504 -0.00800 0.00000 -0.01680 -0.01693 -3.12197 D4 1.13125 -0.00359 0.00000 -0.00835 -0.00850 1.12276 D5 -3.04096 0.00139 0.00000 0.00142 0.00135 -3.03961 D6 -1.00885 0.00115 0.00000 0.00110 0.00110 -1.00775 D7 -3.09432 -0.00415 0.00000 -0.00895 -0.00908 -3.10340 D8 -0.98335 0.00082 0.00000 0.00082 0.00076 -0.98259 D9 1.04875 0.00058 0.00000 0.00050 0.00052 1.04928 D10 0.98348 0.02045 0.00000 0.04560 0.04501 1.02850 D11 3.14099 -0.01500 0.00000 -0.03311 -0.03271 3.10828 D12 -1.16550 -0.01235 0.00000 -0.02621 -0.02637 -1.19187 D13 -1.12345 0.02138 0.00000 0.04659 0.04603 -1.07742 D14 1.03406 -0.01408 0.00000 -0.03213 -0.03170 1.00236 D15 3.01076 -0.01142 0.00000 -0.02523 -0.02535 2.98540 D16 3.12542 0.02058 0.00000 0.04439 0.04389 -3.11387 D17 -1.00025 -0.01488 0.00000 -0.03433 -0.03383 -1.03409 D18 0.97644 -0.01222 0.00000 -0.02743 -0.02749 0.94896 D19 0.95901 -0.00210 0.00000 -0.00478 -0.00503 0.95399 D20 -1.14813 0.00009 0.00000 0.00066 0.00064 -1.14749 D21 3.09377 0.00250 0.00000 0.00509 0.00503 3.09880 D22 -1.15291 -0.00393 0.00000 -0.00900 -0.00917 -1.16208 D23 3.02313 -0.00175 0.00000 -0.00357 -0.00350 3.01963 D24 0.98184 0.00066 0.00000 0.00086 0.00089 0.98273 D25 3.08567 -0.00438 0.00000 -0.01011 -0.01035 3.07532 D26 0.97853 -0.00220 0.00000 -0.00468 -0.00468 0.97384 D27 -1.06276 0.00021 0.00000 -0.00025 -0.00029 -1.06305 D28 -0.97185 0.00343 0.00000 0.00795 0.00818 -0.96367 D29 1.14800 0.00444 0.00000 0.01039 0.01053 1.15853 D30 -3.10129 0.00476 0.00000 0.01127 0.01146 -3.08983 D31 1.13415 0.00088 0.00000 0.00173 0.00175 1.13589 D32 -3.02919 0.00190 0.00000 0.00417 0.00410 -3.02510 D33 -0.99530 0.00221 0.00000 0.00504 0.00503 -0.99027 D34 -3.11011 -0.00152 0.00000 -0.00269 -0.00263 -3.11274 D35 -0.99026 -0.00051 0.00000 -0.00025 -0.00028 -0.99054 D36 1.04363 -0.00019 0.00000 0.00063 0.00066 1.04429 D37 0.94896 0.00990 0.00000 0.02030 0.02046 0.96942 D38 -1.07598 0.00358 0.00000 0.00829 0.00839 -1.06759 D39 3.13112 0.00481 0.00000 0.01157 0.01165 -3.14041 D40 -1.17581 0.00579 0.00000 0.01214 0.01227 -1.16355 D41 3.08243 -0.00053 0.00000 0.00013 0.00020 3.08263 D42 1.00635 0.00069 0.00000 0.00341 0.00346 1.00980 D43 3.09595 0.00577 0.00000 0.01188 0.01194 3.10789 D44 1.07101 -0.00056 0.00000 -0.00013 -0.00013 1.07088 D45 -1.00508 0.00067 0.00000 0.00315 0.00313 -1.00195 D46 -0.95402 -0.01933 0.00000 -0.04328 -0.04270 -0.99671 D47 -3.08660 0.01469 0.00000 0.03297 0.03231 -3.05428 D48 1.20095 0.00881 0.00000 0.02008 0.02016 1.22111 D49 1.08054 -0.01911 0.00000 -0.04288 -0.04225 1.03828 D50 -1.05204 0.01491 0.00000 0.03338 0.03275 -1.01929 D51 -3.04768 0.00903 0.00000 0.02048 0.02060 -3.02708 D52 -3.10954 -0.02183 0.00000 -0.04767 -0.04710 3.12654 D53 1.04106 0.01219 0.00000 0.02859 0.02790 1.06897 D54 -0.95458 0.00631 0.00000 0.01569 0.01575 -0.93882 D55 0.98624 0.00049 0.00000 0.00155 0.00159 0.98783 D56 3.08633 -0.00032 0.00000 -0.00023 -0.00018 3.08615 D57 -1.09424 0.00038 0.00000 0.00131 0.00136 -1.09288 D58 3.12269 -0.00045 0.00000 -0.00135 -0.00144 3.12124 D59 -1.06041 -0.00126 0.00000 -0.00313 -0.00321 -1.06362 D60 1.04221 -0.00055 0.00000 -0.00159 -0.00167 1.04053 D61 -1.08271 0.00191 0.00000 0.00437 0.00440 -1.07832 D62 1.01738 0.00110 0.00000 0.00259 0.00263 1.02000 D63 3.11999 0.00180 0.00000 0.00414 0.00417 3.12416 Item Value Threshold Converged? Maximum Force 2.027326 0.000450 NO RMS Force 0.180917 0.000300 NO Maximum Displacement 0.245272 0.001800 NO RMS Displacement 0.036356 0.001200 NO Predicted change in Energy=-2.181600D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001357 -0.017041 0.000937 2 6 0 -0.005215 -0.017920 1.538745 3 6 0 1.429001 0.006972 2.083706 4 6 0 2.242820 1.180431 1.522341 5 6 0 2.265639 1.206281 -0.024390 6 6 0 0.778930 1.220742 -0.549104 7 1 0 0.776194 1.102515 -2.350311 8 17 0 0.218660 2.251947 -0.331647 9 1 0 2.738135 0.273831 -0.369152 10 6 0 3.086722 2.387448 -0.549343 11 1 0 4.103557 2.348925 -0.144469 12 1 0 3.149714 2.374179 -1.641789 13 1 0 2.646171 3.345511 -0.247063 14 1 0 1.828618 2.132647 1.887404 15 1 0 3.274338 1.135339 1.891760 16 1 0 1.926294 -0.934084 1.808071 17 1 0 1.419252 0.050246 3.179973 18 1 0 -0.563270 0.855733 1.906383 19 1 0 -0.539002 -0.902754 1.904284 20 1 0 0.465876 -0.944972 -0.358857 21 1 0 -1.019135 0.004215 -0.401715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537813 0.000000 3 C 2.526743 1.534464 0.000000 4 C 2.963940 2.547543 1.534418 0.000000 5 C 2.576127 3.016428 2.565614 1.547115 0.000000 6 C 1.563170 2.551133 2.971114 2.536825 1.576654 7 H 2.717786 4.121982 4.613771 4.141798 2.763897 8 Cl 2.303763 2.949708 3.512658 2.946632 2.319040 9 H 2.779638 3.354275 2.793128 2.155227 1.100717 10 C 3.952291 4.439142 3.917608 2.541837 1.531309 11 H 4.740175 5.031618 4.195565 2.757893 2.167486 12 H 4.283191 5.078534 4.737492 3.501315 2.182098 13 H 4.286918 4.640218 4.249686 2.825076 2.184191 14 H 3.395398 2.847709 2.171802 1.100705 2.168893 15 H 3.953905 3.494295 2.171480 1.096600 2.166595 16 H 2.796880 2.154674 1.099482 2.157081 2.837997 17 H 3.482661 2.174255 1.097164 2.168715 3.510090 18 H 2.169841 1.099933 2.172782 2.850800 3.442890 19 H 2.167090 1.096120 2.175507 3.496294 4.004226 20 H 1.099460 2.163850 2.792834 3.348697 2.824696 21 H 1.094739 2.189499 3.488652 3.965580 3.518107 6 7 8 9 10 6 C 0.000000 7 H 1.805085 0.000000 8 Cl 1.193555 2.388942 0.000000 9 H 2.183463 2.908766 3.203452 0.000000 10 C 2.585944 3.198918 2.879502 2.149735 0.000000 11 H 3.534073 4.182179 3.890613 2.494168 1.095153 12 H 2.853943 2.784372 3.212863 2.490073 1.094341 13 H 2.844725 3.598818 2.663803 3.075481 1.096970 14 H 2.805349 4.486312 2.744154 3.061775 2.754176 15 H 3.491729 4.923105 3.940497 2.478191 2.749901 16 H 3.393522 4.771017 4.200618 2.618863 4.235158 17 H 3.960567 5.666113 4.315134 3.792853 4.706460 18 H 2.822082 4.469286 2.751291 4.051660 4.658238 19 H 3.502184 4.883895 3.940250 4.158424 5.476458 20 H 2.196478 2.873045 3.206578 2.578517 4.243836 21 H 2.175936 2.868187 2.566971 3.767072 4.749701 11 12 13 14 15 11 H 0.000000 12 H 1.775506 0.000000 13 H 1.768526 1.772654 0.000000 14 H 3.057880 3.776087 2.587543 0.000000 15 H 2.511299 3.746494 3.139110 1.756345 0.000000 16 H 4.396707 4.933851 4.801742 3.069311 2.471181 17 H 4.851941 5.625349 4.910058 2.484896 2.505646 18 H 5.311769 5.355506 4.597481 2.711457 3.847808 19 H 6.026953 6.076145 5.728994 3.849619 4.323834 20 H 4.912071 4.457091 4.813982 4.046541 4.156974 21 H 5.639664 4.953161 4.962121 4.228473 4.997337 16 17 18 19 20 16 H 0.000000 17 H 1.762984 0.000000 18 H 3.067742 2.490228 0.000000 19 H 2.467372 2.523956 1.758656 0.000000 20 H 2.613143 3.797724 3.071318 2.476564 0.000000 21 H 3.799883 4.333168 2.502042 2.524035 1.762966 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117692 -1.004794 0.787944 2 6 0 -2.024775 -0.202698 -0.160061 3 6 0 -1.663537 1.288164 -0.122455 4 6 0 -0.178527 1.533167 -0.421048 5 6 0 0.759141 0.739253 0.519188 6 6 0 0.387702 -0.790169 0.425696 7 1 0 1.367801 -1.720837 1.622189 8 17 0 0.682838 -1.277503 -0.623100 9 1 0 0.563587 1.073599 1.549502 10 6 0 2.231204 1.008479 0.194447 11 1 0 2.439226 2.082196 0.251200 12 1 0 2.894337 0.491190 0.894624 13 1 0 2.483534 0.675602 -0.819883 14 1 0 0.045218 1.256102 -1.462548 15 1 0 0.052815 2.601514 -0.333586 16 1 0 -1.893954 1.680681 0.878395 17 1 0 -2.284345 1.848567 -0.832606 18 1 0 -1.921315 -0.589809 -1.184411 19 1 0 -3.073504 -0.350379 0.122495 20 1 0 -1.303850 -0.683319 1.822745 21 1 0 -1.338895 -2.075980 0.742320 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3258861 1.8285456 1.2504150 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 510.7277326822 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 2.99D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509388/Gau-16438.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999526 0.021878 0.006446 -0.020687 Ang= 3.53 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.292590310 A.U. after 14 cycles NFock= 14 Conv=0.18D-08 -V/T= 2.0021 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 0.014717075 -0.033469867 -0.014442675 2 6 0.001281065 0.003251148 -0.001122102 3 6 0.000350959 -0.001248820 0.001146721 4 6 -0.002541329 0.000874452 -0.001401951 5 6 0.021167088 -0.026790068 -0.012707599 6 6 0.537039822 -0.995097838 -0.227302972 7 1 0.011376926 -0.014850860 0.044131474 8 17 -0.581117747 1.066106777 0.210711929 9 1 -0.000155786 0.001314407 0.000325538 10 6 -0.001589885 -0.000591144 0.000125474 11 1 -0.000189504 -0.000129640 0.000102614 12 1 -0.000859985 -0.000809891 -0.000928723 13 1 0.001406255 0.000341222 -0.000045218 14 1 0.000343827 -0.000443976 0.001105296 15 1 0.000138337 0.000219155 -0.000754553 16 1 0.000241047 -0.000230948 0.000518671 17 1 0.000056911 -0.000361697 0.000125956 18 1 0.000135186 -0.000534349 0.001039579 19 1 -0.000386248 0.000079969 -0.000889016 20 1 -0.001131439 0.000021537 0.000642405 21 1 -0.000282574 0.002350430 -0.000380847 ------------------------------------------------------------------- Cartesian Forces: Max 1.066106777 RMS 0.212849028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.232267389 RMS 0.109956608 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.17D-01 DEPred=-2.18D-01 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 5.0454D-01 8.7587D-01 Trust test= 1.45D+00 RLast= 2.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00472 0.00510 0.00609 0.01865 Eigenvalues --- 0.01950 0.03548 0.03735 0.04021 0.04381 Eigenvalues --- 0.04542 0.04738 0.04812 0.04841 0.05440 Eigenvalues --- 0.05529 0.05579 0.05584 0.05604 0.06409 Eigenvalues --- 0.06429 0.07988 0.07992 0.08087 0.08249 Eigenvalues --- 0.08323 0.08481 0.10000 0.12068 0.12980 Eigenvalues --- 0.15245 0.16000 0.16000 0.16004 0.17227 Eigenvalues --- 0.17364 0.21132 0.26856 0.27573 0.28285 Eigenvalues --- 0.28423 0.29092 0.29157 0.30089 0.33595 Eigenvalues --- 0.33676 0.33704 0.33724 0.33925 0.33931 Eigenvalues --- 0.33967 0.33994 0.34028 0.34118 0.34211 Eigenvalues --- 0.34451 4.14943 RFO step: Lambda=-1.76437959D-01 EMin= 3.30707833D-03 Quartic linear search produced a step of 2.00000. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.10902638 RMS(Int)= 0.04337750 Iteration 2 RMS(Cart)= 0.02850946 RMS(Int)= 0.02431666 Iteration 3 RMS(Cart)= 0.01711589 RMS(Int)= 0.01014709 Iteration 4 RMS(Cart)= 0.00461517 RMS(Int)= 0.00894425 Iteration 5 RMS(Cart)= 0.00000266 RMS(Int)= 0.00894425 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00894425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90605 0.00015 0.00074 0.00084 0.00138 2.90742 R2 2.95396 0.01192 0.12652 0.00114 0.13018 3.08414 R3 2.07768 -0.00071 0.00608 -0.00584 0.00024 2.07792 R4 2.06876 0.00045 -0.00203 0.00288 0.00085 2.06961 R5 2.89972 -0.00034 0.00269 0.00190 0.00242 2.90213 R6 2.07857 -0.00014 0.00048 -0.00086 -0.00037 2.07820 R7 2.07137 -0.00017 -0.00293 0.00053 -0.00241 2.06896 R8 2.89963 -0.00027 0.00173 0.00377 0.00289 2.90252 R9 2.07772 0.00018 -0.00053 0.00102 0.00049 2.07821 R10 2.07334 0.00011 -0.00013 0.00055 0.00042 2.07376 R11 2.92362 -0.00038 0.00030 -0.00230 -0.00168 2.92194 R12 2.08003 -0.00015 -0.00032 -0.00052 -0.00084 2.07919 R13 2.07227 -0.00013 -0.00320 0.00082 -0.00238 2.06990 R14 2.97944 0.01379 0.15138 0.00311 0.15633 3.13578 R15 2.08005 -0.00128 0.00244 -0.00679 -0.00435 2.07570 R16 2.89376 -0.00132 -0.00602 -0.00406 -0.01009 2.88367 R17 3.41112 -0.04308 -0.14459 -0.42958 -0.57417 2.83694 R18 2.25549 1.23227 0.37082 -0.04114 0.32968 2.58517 R19 2.06954 -0.00013 -0.00359 0.00101 -0.00258 2.06696 R20 2.06801 0.00089 0.00449 0.00189 0.00638 2.07439 R21 2.07297 -0.00028 -0.00302 0.00009 -0.00293 2.07004 A1 1.93219 -0.00146 -0.00911 -0.02817 -0.03874 1.89345 A2 1.90480 -0.00171 -0.02008 -0.00043 -0.02042 1.88438 A3 1.94495 0.00268 0.02121 0.01651 0.03700 1.98195 A4 1.91880 0.00475 0.04414 0.03508 0.08136 2.00016 A5 1.89577 -0.00425 -0.03393 -0.02327 -0.05735 1.83841 A6 1.86619 0.00015 -0.00117 0.00210 0.00201 1.86819 A7 1.93135 -0.00211 -0.01177 -0.01386 -0.03280 1.89855 A8 1.91246 0.00053 0.00165 0.00856 0.01144 1.92390 A9 1.91258 0.00083 0.00389 -0.00027 0.00606 1.91864 A10 1.92050 0.00295 0.02096 0.01890 0.04341 1.96391 A11 1.92818 -0.00160 -0.01117 -0.01059 -0.02120 1.90698 A12 1.85734 -0.00051 -0.00304 -0.00207 -0.00598 1.85136 A13 1.95865 0.00511 0.04644 0.00895 0.05037 2.00902 A14 1.89635 -0.00273 -0.02310 -0.01496 -0.03671 1.85964 A15 1.92537 -0.00025 -0.00414 0.01210 0.00888 1.93425 A16 1.89965 -0.00247 -0.02038 -0.01304 -0.03239 1.86725 A17 1.91782 -0.00051 -0.00716 0.01047 0.00444 1.92226 A18 1.86321 0.00055 0.00596 -0.00495 0.00021 1.86342 A19 1.96748 -0.00244 -0.01453 -0.01764 -0.03855 1.92893 A20 1.91842 0.00288 0.02051 0.01964 0.04297 1.96139 A21 1.92219 -0.00151 -0.01057 -0.01074 -0.02022 1.90197 A22 1.89935 0.00028 -0.00009 0.00639 0.00784 1.90720 A23 1.90033 0.00144 0.00874 0.00533 0.01593 1.91626 A24 1.85232 -0.00052 -0.00337 -0.00197 -0.00616 1.84615 A25 1.89543 -0.00057 -0.00415 -0.01750 -0.02212 1.87331 A26 1.88107 -0.00086 -0.00954 -0.00179 -0.01088 1.87019 A27 1.94285 0.00329 0.02161 0.02213 0.04402 1.98686 A28 1.88421 0.00286 0.02666 0.02016 0.04734 1.93154 A29 1.96540 -0.00365 -0.02316 -0.01245 -0.03544 1.92996 A30 1.89219 -0.00097 -0.01083 -0.00995 -0.02061 1.87157 A31 1.92445 -0.01175 -0.09951 -0.06077 -0.17615 1.74830 A32 1.87392 -0.00718 -0.03779 -0.10515 -0.19523 1.67869 A33 1.96677 0.01128 0.08540 0.10314 0.17871 2.14548 A34 1.91019 -0.01061 -0.05513 -0.12915 -0.22759 1.68260 A35 1.97135 0.01326 0.11622 0.11077 0.22005 2.19139 A36 1.81077 0.00415 -0.00876 0.06774 0.08940 1.90017 A37 1.92195 -0.00037 -0.00833 -0.00118 -0.00959 1.91236 A38 1.94307 -0.00193 -0.01051 -0.01090 -0.02143 1.92163 A39 1.94321 0.00216 0.01450 0.01214 0.02675 1.96996 A40 1.89145 0.00087 0.00712 0.00290 0.00981 1.90126 A41 1.87731 -0.00079 -0.00272 -0.00434 -0.00700 1.87031 A42 1.88472 0.00007 0.00024 0.00145 0.00184 1.88656 D1 -0.99146 -0.00692 -0.05306 -0.06289 -0.11846 -1.10992 D2 1.12935 -0.00425 -0.03337 -0.04260 -0.07828 1.05107 D3 -3.12197 -0.00408 -0.03386 -0.04033 -0.07534 3.08588 D4 1.12276 -0.00307 -0.01699 -0.03742 -0.05554 1.06722 D5 -3.03961 -0.00040 0.00269 -0.01713 -0.01536 -3.05497 D6 -1.00775 -0.00023 0.00221 -0.01487 -0.01242 -1.02017 D7 -3.10340 -0.00235 -0.01816 -0.02520 -0.04402 3.13576 D8 -0.98259 0.00033 0.00153 -0.00492 -0.00384 -0.98643 D9 1.04928 0.00050 0.00104 -0.00265 -0.00090 1.04838 D10 1.02850 0.01237 0.09003 0.13015 0.20386 1.23236 D11 3.10828 -0.01134 -0.06542 -0.12272 -0.17128 2.93700 D12 -1.19187 -0.00469 -0.05273 -0.04946 -0.10806 -1.29993 D13 -1.07742 0.01235 0.09205 0.12591 0.20286 -0.87456 D14 1.00236 -0.01136 -0.06340 -0.12695 -0.17228 0.83008 D15 2.98540 -0.00471 -0.05071 -0.05369 -0.10906 2.87635 D16 -3.11387 0.01196 0.08779 0.11716 0.19083 -2.92304 D17 -1.03409 -0.01176 -0.06766 -0.13570 -0.18431 -1.21839 D18 0.94896 -0.00511 -0.05498 -0.06245 -0.12109 0.82787 D19 0.95399 -0.00142 -0.01006 -0.01747 -0.03076 0.92323 D20 -1.14749 0.00027 0.00128 0.00324 0.00404 -1.14345 D21 3.09880 0.00135 0.01007 0.01113 0.02011 3.11891 D22 -1.16208 -0.00266 -0.01834 -0.03163 -0.05168 -1.21376 D23 3.01963 -0.00097 -0.00701 -0.01092 -0.01689 3.00274 D24 0.98273 0.00011 0.00178 -0.00303 -0.00082 0.98192 D25 3.07532 -0.00287 -0.02070 -0.03420 -0.05746 3.01786 D26 0.97384 -0.00118 -0.00936 -0.01349 -0.02267 0.95118 D27 -1.06305 -0.00010 -0.00057 -0.00560 -0.00660 -1.06965 D28 -0.96367 0.00219 0.01636 0.02625 0.04531 -0.91836 D29 1.15853 0.00294 0.02105 0.03642 0.05873 1.21726 D30 -3.08983 0.00312 0.02293 0.03932 0.06427 -3.02555 D31 1.13589 0.00035 0.00349 0.00441 0.00817 1.14406 D32 -3.02510 0.00110 0.00819 0.01459 0.02159 -3.00350 D33 -0.99027 0.00128 0.01006 0.01749 0.02713 -0.96313 D34 -3.11274 -0.00069 -0.00525 -0.00315 -0.00747 -3.12021 D35 -0.99054 0.00006 -0.00056 0.00703 0.00596 -0.98459 D36 1.04429 0.00024 0.00132 0.00993 0.01149 1.05578 D37 0.96942 0.00561 0.04092 0.05121 0.09338 1.06280 D38 -1.06759 0.00300 0.01677 0.03764 0.05516 -1.01243 D39 -3.14041 0.00280 0.02330 0.03805 0.06181 -3.07861 D40 -1.16355 0.00337 0.02454 0.03344 0.05929 -1.10425 D41 3.08263 0.00076 0.00039 0.01986 0.02107 3.10370 D42 1.00980 0.00056 0.00692 0.02028 0.02772 1.03753 D43 3.10789 0.00306 0.02388 0.02946 0.05357 -3.12173 D44 1.07088 0.00045 -0.00026 0.01588 0.01535 1.08622 D45 -1.00195 0.00026 0.00626 0.01630 0.02200 -0.97995 D46 -0.99671 -0.01194 -0.08539 -0.12637 -0.19624 -1.19295 D47 -3.05428 0.01024 0.06462 0.11622 0.15993 -2.89435 D48 1.22111 0.00403 0.04032 0.04917 0.09588 1.31699 D49 1.03828 -0.01172 -0.08451 -0.12692 -0.19595 0.84233 D50 -1.01929 0.01046 0.06551 0.11567 0.16022 -0.85907 D51 -3.02708 0.00425 0.04121 0.04862 0.09617 -2.93091 D52 3.12654 -0.01324 -0.09421 -0.13351 -0.21291 2.91363 D53 1.06897 0.00893 0.05581 0.10908 0.14326 1.21223 D54 -0.93882 0.00273 0.03151 0.04203 0.07921 -0.85961 D55 0.98783 0.00081 0.00318 0.01184 0.01550 1.00333 D56 3.08615 0.00040 -0.00035 0.00760 0.00790 3.09405 D57 -1.09288 0.00066 0.00272 0.01029 0.01354 -1.07934 D58 3.12124 -0.00014 -0.00288 -0.00363 -0.00749 3.11375 D59 -1.06362 -0.00055 -0.00642 -0.00787 -0.01510 -1.07872 D60 1.04053 -0.00030 -0.00334 -0.00518 -0.00946 1.03108 D61 -1.07832 0.00053 0.00879 0.00720 0.01627 -1.06204 D62 1.02000 0.00012 0.00526 0.00296 0.00867 1.02868 D63 3.12416 0.00038 0.00833 0.00564 0.01431 3.13847 Item Value Threshold Converged? Maximum Force 1.232267 0.000450 NO RMS Force 0.109957 0.000300 NO Maximum Displacement 0.817472 0.001800 NO RMS Displacement 0.136979 0.001200 NO Predicted change in Energy=-1.890555D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048497 -0.024380 -0.020171 2 6 0 -0.015337 -0.059948 1.516634 3 6 0 1.413265 0.029827 2.072996 4 6 0 2.243466 1.211349 1.549633 5 6 0 2.235355 1.236816 0.003639 6 6 0 0.658264 1.418107 -0.479546 7 1 0 0.880244 1.049176 -1.917724 8 17 0 -0.061304 2.580394 -0.426878 9 1 0 2.637342 0.273507 -0.338351 10 6 0 3.110432 2.331689 -0.599755 11 1 0 4.139495 2.213455 -0.248441 12 1 0 3.098035 2.263654 -1.695294 13 1 0 2.786425 3.339397 -0.317819 14 1 0 1.882509 2.178340 1.930694 15 1 0 3.271875 1.112950 1.913595 16 1 0 1.929662 -0.889307 1.760010 17 1 0 1.405251 0.030414 3.170353 18 1 0 -0.663919 0.746302 1.889086 19 1 0 -0.474381 -0.996516 1.849513 20 1 0 0.630229 -0.895061 -0.355729 21 1 0 -0.933465 -0.089973 -0.500681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538541 0.000000 3 C 2.499375 1.535742 0.000000 4 C 2.968029 2.592195 1.535948 0.000000 5 C 2.524585 3.006055 2.532764 1.546224 0.000000 6 C 1.632056 2.573542 3.002136 2.583249 1.659383 7 H 2.333459 3.718472 4.153195 3.729240 2.358638 8 Cl 2.638620 3.278835 3.863822 3.330591 2.695402 9 H 2.625279 3.254054 2.715205 2.144568 1.098415 10 C 3.906715 4.468720 3.914402 2.574230 1.525972 11 H 4.668648 5.054352 4.193999 2.798609 2.154789 12 H 4.164231 5.040704 4.693447 3.516701 2.164483 13 H 4.347395 4.771859 4.307531 2.882840 2.197239 14 H 3.467196 2.963646 2.203758 1.100259 2.173594 15 H 3.927229 3.512695 2.157080 1.095343 2.176613 16 H 2.730554 2.128401 1.099742 2.134359 2.774651 17 H 3.467452 2.181976 1.097386 2.173464 3.488919 18 H 2.178703 1.099735 2.204961 2.963846 3.493036 19 H 2.171213 1.094847 2.160216 3.514440 3.967076 20 H 1.099590 2.149399 2.714272 3.266481 2.692671 21 H 1.095191 2.216624 3.485012 3.998764 3.472194 6 7 8 9 10 6 C 0.000000 7 H 1.501246 0.000000 8 Cl 1.368014 2.335329 0.000000 9 H 2.290589 2.486659 3.551374 0.000000 10 C 2.619582 2.890609 3.186165 2.127971 0.000000 11 H 3.578402 3.842495 4.220568 2.455188 1.093788 12 H 2.854028 2.538312 3.419156 2.452391 1.097720 13 H 2.871687 3.382061 2.949159 3.069582 1.095419 14 H 2.808200 4.133990 3.081915 3.057243 2.816822 15 H 3.556853 4.516964 4.329120 2.485670 2.797912 16 H 3.457777 4.287741 4.559085 2.501213 4.163836 17 H 3.975606 5.215557 4.646854 3.726680 4.734683 18 H 2.794620 4.119219 3.015083 4.010403 4.790982 19 H 3.540876 4.495768 4.259914 4.010302 5.470534 20 H 2.316649 2.506470 3.544301 2.322575 4.077116 21 H 2.192795 2.568114 2.810155 3.592928 4.714591 11 12 13 14 15 11 H 0.000000 12 H 1.783408 0.000000 13 H 1.761635 1.775320 0.000000 14 H 3.137491 3.825255 2.687179 0.000000 15 H 2.576484 3.791888 3.189347 1.750910 0.000000 16 H 4.306317 4.821347 4.788879 3.072754 2.415400 17 H 4.891820 5.614926 5.002435 2.525493 2.497120 18 H 5.458419 5.413172 4.847623 2.921773 3.952911 19 H 5.999431 5.996375 5.842117 3.954900 4.299812 20 H 4.689278 4.226344 4.751974 4.030104 4.019979 21 H 5.577125 4.818677 5.062766 4.357355 4.996062 16 17 18 19 20 16 H 0.000000 17 H 1.763509 0.000000 18 H 3.068964 2.536849 0.000000 19 H 2.408096 2.516391 1.753541 0.000000 20 H 2.482924 3.726985 3.067260 2.468511 0.000000 21 H 3.734589 4.354375 2.546173 2.560467 1.764743 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911627 -1.048862 0.959012 2 6 0 -1.960337 -0.702273 -0.112060 3 6 0 -1.970408 0.819293 -0.319994 4 6 0 -0.600141 1.445261 -0.619443 5 6 0 0.432652 1.027201 0.452647 6 6 0 0.561199 -0.626261 0.397053 7 1 0 1.283643 -0.782126 1.703775 8 17 0 1.223951 -1.340836 -0.562950 9 1 0 0.039900 1.353064 1.425311 10 6 0 1.801740 1.677833 0.276961 11 1 0 1.694225 2.766270 0.287768 12 1 0 2.469776 1.377765 1.094686 13 1 0 2.282032 1.409885 -0.670387 14 1 0 -0.222054 1.169181 -1.615133 15 1 0 -0.701703 2.535821 -0.631305 16 1 0 -2.326900 1.261779 0.621576 17 1 0 -2.692743 1.102201 -1.096172 18 1 0 -1.751726 -1.253012 -1.040814 19 1 0 -2.952188 -1.028342 0.217486 20 1 0 -1.204837 -0.550843 1.894481 21 1 0 -0.843065 -2.120588 1.173829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0531310 1.6818799 1.1340766 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.7575370065 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.93D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509388/Gau-16438.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.989039 0.057072 0.023197 -0.134191 Ang= 16.98 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.590236348 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0046 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 -0.012997223 0.029028907 0.003993360 2 6 -0.001227939 0.000968981 -0.005250972 3 6 0.000747951 -0.001569190 0.005410734 4 6 -0.001692031 0.002117166 -0.006887595 5 6 -0.020531980 0.027202888 0.005121825 6 6 0.291645960 -0.476295584 -0.103864246 7 1 -0.006656979 0.013610116 0.059644386 8 17 -0.243914330 0.398837122 0.038815098 9 1 -0.010901686 0.000525241 -0.004367555 10 6 0.001007879 -0.001141565 0.001738241 11 1 0.003113337 0.001080434 -0.001381870 12 1 0.001052888 0.000671238 0.001059323 13 1 -0.001516971 0.000622089 0.000688785 14 1 -0.002412947 -0.001401543 0.001288621 15 1 0.002319529 0.000144586 0.000420772 16 1 0.001092477 -0.001112221 0.002553341 17 1 -0.000338335 -0.000368126 0.000185707 18 1 0.002540410 0.001041488 0.000922135 19 1 -0.001151915 -0.001457246 0.001138383 20 1 0.004053478 0.010784875 -0.005601021 21 1 -0.004231574 -0.003289655 0.004372550 ------------------------------------------------------------------- Cartesian Forces: Max 0.476295584 RMS 0.093376304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.468650353 RMS 0.042507008 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.98D-01 DEPred=-1.89D-01 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 8.4853D-01 3.3782D+00 Trust test= 1.57D+00 RLast= 1.13D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Linear search step of 0.976 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 1.14310. Iteration 1 RMS(Cart)= 0.12676168 RMS(Int)= 0.05686851 Iteration 2 RMS(Cart)= 0.03460202 RMS(Int)= 0.03781057 Iteration 3 RMS(Cart)= 0.01691087 RMS(Int)= 0.02385599 Iteration 4 RMS(Cart)= 0.01455596 RMS(Int)= 0.01836174 Iteration 5 RMS(Cart)= 0.00003570 RMS(Int)= 0.01836170 Iteration 6 RMS(Cart)= 0.00000255 RMS(Int)= 0.01836170 Iteration 7 RMS(Cart)= 0.00000009 RMS(Int)= 0.01836170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90742 0.00034 0.00157 0.00000 0.00166 2.90908 R2 3.08414 -0.02757 0.14880 0.00000 0.15009 3.23423 R3 2.07792 -0.00469 0.00028 0.00000 0.00028 2.07820 R4 2.06961 0.00207 0.00098 0.00000 0.00098 2.07059 R5 2.90213 0.00362 0.00276 0.00000 0.00112 2.90325 R6 2.07820 -0.00042 -0.00043 0.00000 -0.00043 2.07777 R7 2.06896 0.00208 -0.00275 0.00000 -0.00275 2.06621 R8 2.90252 0.00410 0.00331 0.00000 0.00168 2.90421 R9 2.07821 0.00072 0.00056 0.00000 0.00056 2.07877 R10 2.07376 0.00019 0.00048 0.00000 0.00048 2.07424 R11 2.92194 -0.00066 -0.00192 0.00000 -0.00173 2.92021 R12 2.07919 0.00001 -0.00096 0.00000 -0.00096 2.07823 R13 2.06990 0.00230 -0.00272 0.00000 -0.00272 2.06718 R14 3.13578 -0.03137 0.17871 0.00000 0.18007 3.31585 R15 2.07570 -0.00309 -0.00497 0.00000 -0.00497 2.07073 R16 2.88367 0.00215 -0.01153 0.00000 -0.01153 2.87214 R17 2.83694 -0.06147 -0.65634 0.00000 -0.65634 2.18061 R18 2.58517 0.46865 0.37686 0.00000 0.37686 2.96203 R19 2.06696 0.00237 -0.00295 0.00000 -0.00295 2.06401 R20 2.07439 -0.00111 0.00730 0.00000 0.00730 2.08169 R21 2.07004 0.00120 -0.00335 0.00000 -0.00335 2.06669 A1 1.89345 -0.00094 -0.04428 0.00000 -0.05018 1.84327 A2 1.88438 0.00678 -0.02335 0.00000 -0.02012 1.86425 A3 1.98195 -0.00401 0.04230 0.00000 0.03949 2.02143 A4 2.00016 -0.01122 0.09300 0.00000 0.09404 2.09420 A5 1.83841 0.00813 -0.06556 0.00000 -0.06068 1.77773 A6 1.86819 0.00068 0.00229 0.00000 0.00349 1.87169 A7 1.89855 0.00347 -0.03749 0.00000 -0.04741 1.85115 A8 1.92390 0.00004 0.01308 0.00000 0.01631 1.94021 A9 1.91864 -0.00087 0.00693 0.00000 0.00831 1.92695 A10 1.96391 -0.00440 0.04962 0.00000 0.05167 2.01558 A11 1.90698 0.00079 -0.02423 0.00000 -0.02059 1.88639 A12 1.85136 0.00089 -0.00684 0.00000 -0.00804 1.84332 A13 2.00902 -0.00937 0.05758 0.00000 0.04138 2.05040 A14 1.85964 0.00398 -0.04196 0.00000 -0.03654 1.82309 A15 1.93425 0.00201 0.01015 0.00000 0.01267 1.94692 A16 1.86725 0.00314 -0.03703 0.00000 -0.03239 1.83487 A17 1.92226 0.00296 0.00507 0.00000 0.00813 1.93039 A18 1.86342 -0.00223 0.00024 0.00000 -0.00185 1.86157 A19 1.92893 0.00408 -0.04406 0.00000 -0.05525 1.87368 A20 1.96139 -0.00462 0.04911 0.00000 0.05168 2.01307 A21 1.90197 0.00080 -0.02311 0.00000 -0.01866 1.88332 A22 1.90720 0.00037 0.00897 0.00000 0.01375 1.92094 A23 1.91626 -0.00188 0.01821 0.00000 0.01923 1.93550 A24 1.84615 0.00107 -0.00705 0.00000 -0.00870 1.83745 A25 1.87331 -0.00158 -0.02528 0.00000 -0.02709 1.84623 A26 1.87019 0.00320 -0.01244 0.00000 -0.01198 1.85821 A27 1.98686 -0.00323 0.05032 0.00000 0.05139 2.03825 A28 1.93154 -0.00725 0.05411 0.00000 0.05287 1.98441 A29 1.92996 0.00653 -0.04051 0.00000 -0.03702 1.89294 A30 1.87157 0.00188 -0.02356 0.00000 -0.02322 1.84835 A31 1.74830 0.02058 -0.20136 0.00000 -0.21729 1.53101 A32 1.67869 0.00371 -0.22316 0.00000 -0.31171 1.36698 A33 2.14548 -0.01131 0.20429 0.00000 0.15593 2.30142 A34 1.68260 0.00306 -0.26016 0.00000 -0.33262 1.34998 A35 2.19139 -0.01680 0.25154 0.00000 0.21434 2.40573 A36 1.90017 0.00785 0.10219 0.00000 0.17643 2.07660 A37 1.91236 0.00374 -0.01097 0.00000 -0.01112 1.90124 A38 1.92163 0.00124 -0.02450 0.00000 -0.02452 1.89711 A39 1.96996 -0.00267 0.03058 0.00000 0.03081 2.00078 A40 1.90126 -0.00232 0.01121 0.00000 0.01076 1.91202 A41 1.87031 -0.00028 -0.00800 0.00000 -0.00790 1.86241 A42 1.88656 0.00016 0.00211 0.00000 0.00244 1.88900 D1 -1.10992 0.00851 -0.13541 0.00000 -0.13243 -1.24235 D2 1.05107 0.00536 -0.08949 0.00000 -0.08955 0.96151 D3 3.08588 0.00595 -0.08612 0.00000 -0.08455 3.00133 D4 1.06722 -0.00156 -0.06349 0.00000 -0.06160 1.00562 D5 -3.05497 -0.00471 -0.01756 0.00000 -0.01873 -3.07370 D6 -1.02017 -0.00413 -0.01419 0.00000 -0.01372 -1.03389 D7 3.13576 0.00141 -0.05032 0.00000 -0.04709 3.08868 D8 -0.98643 -0.00174 -0.00439 0.00000 -0.00421 -0.99064 D9 1.04838 -0.00115 -0.00103 0.00000 0.00079 1.04917 D10 1.23236 -0.00784 0.23303 0.00000 0.19359 1.42595 D11 2.93700 -0.00124 -0.19579 0.00000 -0.15757 2.77943 D12 -1.29993 0.00653 -0.12352 0.00000 -0.13339 -1.43331 D13 -0.87456 -0.00844 0.23189 0.00000 0.19682 -0.67774 D14 0.83008 -0.00183 -0.19693 0.00000 -0.15434 0.67575 D15 2.87635 0.00593 -0.12466 0.00000 -0.13016 2.74619 D16 -2.92304 -0.00848 0.21814 0.00000 0.18431 -2.73872 D17 -1.21839 -0.00188 -0.21068 0.00000 -0.16684 -1.38524 D18 0.82787 0.00588 -0.13842 0.00000 -0.14266 0.68520 D19 0.92323 0.00050 -0.03516 0.00000 -0.03902 0.88421 D20 -1.14345 -0.00065 0.00462 0.00000 0.00361 -1.13985 D21 3.11891 -0.00130 0.02299 0.00000 0.02005 3.13896 D22 -1.21376 0.00093 -0.05908 0.00000 -0.05936 -1.27312 D23 3.00274 -0.00023 -0.01930 0.00000 -0.01674 2.98600 D24 0.98192 -0.00087 -0.00093 0.00000 -0.00029 0.98162 D25 3.01786 0.00200 -0.06569 0.00000 -0.06709 2.95077 D26 0.95118 0.00084 -0.02591 0.00000 -0.02447 0.92671 D27 -1.06965 0.00020 -0.00754 0.00000 -0.00802 -1.07767 D28 -0.91836 -0.00128 0.05179 0.00000 0.05418 -0.86417 D29 1.21726 -0.00109 0.06714 0.00000 0.06652 1.28378 D30 -3.02555 -0.00201 0.07347 0.00000 0.07428 -2.95127 D31 1.14406 0.00030 0.00934 0.00000 0.00939 1.15345 D32 -3.00350 0.00049 0.02468 0.00000 0.02173 -2.98178 D33 -0.96313 -0.00043 0.03101 0.00000 0.02949 -0.93365 D34 -3.12021 0.00093 -0.00854 0.00000 -0.00646 -3.12667 D35 -0.98459 0.00112 0.00681 0.00000 0.00587 -0.97872 D36 1.05578 0.00020 0.01314 0.00000 0.01363 1.06941 D37 1.06280 -0.00668 0.10674 0.00000 0.10341 1.16620 D38 -1.01243 0.00097 0.06305 0.00000 0.06208 -0.95035 D39 -3.07861 -0.00161 0.07065 0.00000 0.06899 -3.00962 D40 -1.10425 -0.00386 0.06778 0.00000 0.06675 -1.03751 D41 3.10370 0.00378 0.02409 0.00000 0.02542 3.12912 D42 1.03753 0.00121 0.03169 0.00000 0.03233 1.06986 D43 -3.12173 -0.00430 0.06123 0.00000 0.05817 -3.06356 D44 1.08622 0.00334 0.01754 0.00000 0.01684 1.10306 D45 -0.97995 0.00076 0.02514 0.00000 0.02375 -0.95620 D46 -1.19295 0.00727 -0.22432 0.00000 -0.19035 -1.38330 D47 -2.89435 0.00006 0.18282 0.00000 0.14026 -2.75410 D48 1.31699 -0.00437 0.10961 0.00000 0.12703 1.44403 D49 0.84233 0.00628 -0.22399 0.00000 -0.19283 0.64950 D50 -0.85907 -0.00093 0.18315 0.00000 0.13778 -0.72129 D51 -2.93091 -0.00536 0.10993 0.00000 0.12456 -2.80635 D52 2.91363 0.00818 -0.24338 0.00000 -0.21311 2.70052 D53 1.21223 0.00096 0.16376 0.00000 0.11749 1.32972 D54 -0.85961 -0.00346 0.09055 0.00000 0.10427 -0.75534 D55 1.00333 0.00107 0.01772 0.00000 0.01816 1.02149 D56 3.09405 0.00131 0.00903 0.00000 0.00983 3.10388 D57 -1.07934 0.00059 0.01548 0.00000 0.01601 -1.06333 D58 3.11375 0.00159 -0.00857 0.00000 -0.00978 3.10397 D59 -1.07872 0.00183 -0.01726 0.00000 -0.01811 -1.09683 D60 1.03108 0.00110 -0.01081 0.00000 -0.01193 1.01914 D61 -1.06204 -0.00225 0.01860 0.00000 0.01893 -1.04312 D62 1.02868 -0.00201 0.00991 0.00000 0.01060 1.03928 D63 3.13847 -0.00274 0.01636 0.00000 0.01678 -3.12794 Item Value Threshold Converged? Maximum Force 0.468650 0.000450 NO RMS Force 0.042507 0.000300 NO Maximum Displacement 1.104283 0.001800 NO RMS Displacement 0.165343 0.001200 NO Predicted change in Energy=-3.307099D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155345 -0.011523 -0.055004 2 6 0 -0.013548 -0.097654 1.472697 3 6 0 1.395698 0.054125 2.065406 4 6 0 2.241850 1.244460 1.586861 5 6 0 2.196443 1.250854 0.042234 6 6 0 0.535985 1.624172 -0.384825 7 1 0 0.928541 1.097175 -1.333363 8 17 0 -0.365461 2.896899 -0.541119 9 1 0 2.521622 0.255996 -0.282202 10 6 0 3.109107 2.238732 -0.665687 11 1 0 4.142526 2.037587 -0.374919 12 1 0 2.999321 2.103931 -1.753463 13 1 0 2.914773 3.288783 -0.429694 14 1 0 1.936530 2.226179 1.977319 15 1 0 3.264286 1.096490 1.946527 16 1 0 1.936394 -0.839608 1.720476 17 1 0 1.379000 0.008143 3.161955 18 1 0 -0.758212 0.627466 1.831300 19 1 0 -0.398071 -1.080360 1.758943 20 1 0 0.856905 -0.807986 -0.342902 21 1 0 -0.757090 -0.153665 -0.644776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539420 0.000000 3 C 2.457421 1.536332 0.000000 4 C 2.937127 2.626999 1.536840 0.000000 5 C 2.401902 2.957831 2.483260 1.545308 0.000000 6 C 1.711481 2.591730 3.034434 2.634711 1.754670 7 H 1.860442 3.192040 3.585779 3.205336 1.877088 8 Cl 2.994406 3.625831 4.239932 3.749257 3.100503 9 H 2.392165 3.103519 2.611459 2.132775 1.095785 10 C 3.763149 4.447737 3.894502 2.610495 1.519871 11 H 4.494308 5.024529 4.175448 2.844328 2.140140 12 H 3.930408 4.932795 4.621371 3.531320 2.144033 13 H 4.318200 4.864372 4.358454 2.949335 2.211756 14 H 3.508599 3.075329 2.240106 1.099750 2.182514 15 H 3.859965 3.520610 2.142960 1.093906 2.188709 16 H 2.647676 2.100992 1.100040 2.110568 2.693354 17 H 3.441880 2.191797 1.097640 2.180347 3.456184 18 H 2.191126 1.099508 2.241172 3.072589 3.509894 19 H 2.176944 1.093392 2.144431 3.521873 3.887565 20 H 1.099738 2.135102 2.614092 3.139203 2.486266 21 H 1.095707 2.244924 3.467385 3.991065 3.341858 6 7 8 9 10 6 C 0.000000 7 H 1.153928 0.000000 8 Cl 1.567440 2.353954 0.000000 9 H 2.413544 2.085768 3.921308 0.000000 10 C 2.660361 2.550257 3.538548 2.103198 0.000000 11 H 3.630171 3.483201 4.592165 2.410392 1.092227 12 H 2.858559 2.340549 3.663377 2.409911 1.101582 13 H 2.903717 3.092714 3.305438 3.061718 1.093647 14 H 2.811346 3.640234 3.477292 3.054405 2.891466 15 H 3.627296 4.026584 4.754463 2.495037 2.855251 16 H 3.530390 3.754041 4.937088 2.356598 4.067580 17 H 3.987716 4.647234 5.010072 3.637201 4.756011 18 H 2.753104 3.616746 3.306502 3.919463 4.877220 19 H 3.575290 4.007981 4.594556 3.804830 5.403286 20 H 2.453598 2.148437 3.906359 1.976620 3.802512 21 H 2.213668 2.209096 3.077346 3.324039 4.546590 11 12 13 14 15 11 H 0.000000 12 H 1.792122 0.000000 13 H 1.753815 1.778591 0.000000 14 H 3.230327 3.881135 2.807098 0.000000 15 H 2.654445 3.843835 3.251882 1.743583 0.000000 16 H 4.187594 4.675734 4.756477 3.076527 2.358574 17 H 4.925972 5.583825 5.101092 2.575633 2.493205 18 H 5.556354 5.399030 5.068088 3.136692 4.051389 19 H 5.906944 5.832579 5.903768 4.053548 4.264590 20 H 4.346679 3.880578 4.585397 3.969279 3.829360 21 H 5.374071 4.520680 5.037786 4.449115 4.944614 16 17 18 19 20 16 H 0.000000 17 H 1.762735 0.000000 18 H 3.070096 2.592658 0.000000 19 H 2.347162 2.512223 1.746885 0.000000 20 H 2.328910 3.636299 3.065334 2.463108 0.000000 21 H 3.649629 4.368096 2.596366 2.601061 1.767553 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513156 -1.124258 1.083953 2 6 0 -1.505170 -1.485850 -0.036302 3 6 0 -2.156343 -0.163832 -0.470536 4 6 0 -1.222786 1.010383 -0.804551 5 6 0 -0.219306 1.147824 0.362547 6 6 0 0.772288 -0.298921 0.312188 7 1 0 0.892232 0.051786 1.404968 8 17 0 2.032954 -0.817081 -0.461826 9 1 0 -0.816651 1.240752 1.276487 10 6 0 0.696933 2.360239 0.338802 11 1 0 0.086306 3.265797 0.331050 12 1 0 1.324382 2.346463 1.244119 13 1 0 1.355055 2.417319 -0.532796 14 1 0 -0.682454 0.925448 -1.758635 15 1 0 -1.836148 1.911125 -0.899849 16 1 0 -2.726178 0.164276 0.411349 17 1 0 -2.885309 -0.319028 -1.276351 18 1 0 -1.010219 -2.054677 -0.836537 19 1 0 -2.291483 -2.141404 0.347712 20 1 0 -1.092963 -0.623388 1.872861 21 1 0 0.008445 -1.967614 1.550063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9786946 1.4484816 1.0183199 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 471.6237924753 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.78D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509388/Gau-16438.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.971297 0.041293 0.029947 -0.232335 Ang= 27.52 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.636160460 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0055 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 -0.067809872 0.042278604 0.030205253 2 6 -0.001639209 -0.006682307 -0.009182056 3 6 0.000660703 -0.001745007 0.012363786 4 6 0.001936327 0.000145442 -0.011514236 5 6 -0.011122797 0.074385256 0.034950932 6 6 0.171529860 -0.250390261 -0.050797502 7 1 -0.029215950 0.047816388 -0.012238225 8 17 -0.061018996 0.088390365 0.004315140 9 1 -0.016340071 0.001534354 -0.007698822 10 6 0.004019648 -0.000634416 0.002035803 11 1 0.006281457 0.000256177 -0.003467813 12 1 0.003859907 0.002532748 0.002560767 13 1 -0.003724532 0.000730803 0.001586530 14 1 -0.005202457 -0.002855697 -0.000005566 15 1 0.004951444 -0.001207440 0.001192824 16 1 0.001905017 -0.002043488 0.004868769 17 1 -0.000881493 -0.000103882 0.000187547 18 1 0.005179198 0.003017352 -0.000339029 19 1 -0.001271715 -0.004107552 0.003176133 20 1 0.004833812 0.017986478 -0.010124961 21 1 -0.006930280 -0.009303917 0.007924726 ------------------------------------------------------------------- Cartesian Forces: Max 0.250390261 RMS 0.044613961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106433136 RMS 0.016350676 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00474 0.00588 0.00701 0.01666 Eigenvalues --- 0.01891 0.02816 0.03614 0.03981 0.04157 Eigenvalues --- 0.04521 0.04674 0.04887 0.04921 0.05250 Eigenvalues --- 0.05296 0.05763 0.05812 0.05844 0.06130 Eigenvalues --- 0.06783 0.07132 0.07348 0.07439 0.07769 Eigenvalues --- 0.09039 0.09392 0.11267 0.11907 0.12771 Eigenvalues --- 0.14600 0.15998 0.16000 0.16018 0.16720 Eigenvalues --- 0.21047 0.21496 0.25126 0.26312 0.27132 Eigenvalues --- 0.28404 0.28836 0.29088 0.29178 0.33595 Eigenvalues --- 0.33676 0.33704 0.33724 0.33926 0.33930 Eigenvalues --- 0.33970 0.33994 0.34032 0.34120 0.34211 Eigenvalues --- 0.34452 1.22674 RFO step: Lambda=-9.95956249D-02 EMin= 3.30681679D-03 Quartic linear search produced a step of -0.32292. Iteration 1 RMS(Cart)= 0.11006723 RMS(Int)= 0.00933556 Iteration 2 RMS(Cart)= 0.01202730 RMS(Int)= 0.00288464 Iteration 3 RMS(Cart)= 0.00010731 RMS(Int)= 0.00288363 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00288363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90908 -0.00012 -0.00054 0.00188 0.00145 2.91053 R2 3.23423 -0.02877 -0.04847 -0.02652 -0.07442 3.15981 R3 2.07820 -0.00729 -0.00009 -0.01537 -0.01546 2.06274 R4 2.07059 0.00271 -0.00032 0.00612 0.00581 2.07639 R5 2.90325 0.01522 -0.00036 0.01775 0.01666 2.91991 R6 2.07777 -0.00163 0.00014 -0.00321 -0.00307 2.07470 R7 2.06621 0.00497 0.00089 0.00919 0.01008 2.07629 R8 2.90421 0.01646 -0.00054 0.01893 0.01771 2.92192 R9 2.07877 0.00107 -0.00018 0.00242 0.00224 2.08102 R10 2.07424 0.00021 -0.00016 0.00058 0.00043 2.07467 R11 2.92021 -0.00089 0.00056 -0.00153 -0.00105 2.91916 R12 2.07823 -0.00111 0.00031 -0.00218 -0.00187 2.07636 R13 2.06718 0.00518 0.00088 0.00972 0.01060 2.07778 R14 3.31585 -0.03174 -0.05815 -0.03184 -0.08929 3.22656 R15 2.07073 -0.00396 0.00161 -0.00994 -0.00834 2.06240 R16 2.87214 0.00688 0.00372 0.01226 0.01598 2.88812 R17 2.18061 -0.02172 0.21195 -0.26341 -0.05146 2.12915 R18 2.96203 0.10643 -0.12170 0.16159 0.03989 3.00192 R19 2.06401 0.00497 0.00095 0.00929 0.01025 2.07426 R20 2.08169 -0.00322 -0.00236 -0.00444 -0.00680 2.07489 R21 2.06669 0.00171 0.00108 0.00287 0.00395 2.07064 A1 1.84327 0.00057 0.01620 0.03295 0.04625 1.88952 A2 1.86425 0.00965 0.00650 0.02408 0.03174 1.89600 A3 2.02143 -0.00615 -0.01275 -0.02729 -0.04127 1.98016 A4 2.09420 -0.02459 -0.03037 -0.09586 -0.12439 1.96981 A5 1.77773 0.01904 0.01960 0.05398 0.07482 1.85255 A6 1.87169 -0.00014 -0.00113 0.00575 0.00577 1.87745 A7 1.85115 0.01546 0.01531 0.04204 0.05372 1.90486 A8 1.94021 -0.00313 -0.00527 -0.01301 -0.01707 1.92314 A9 1.92695 -0.00422 -0.00268 0.00033 -0.00131 1.92564 A10 2.01558 -0.01461 -0.01669 -0.03702 -0.05210 1.96349 A11 1.88639 0.00264 0.00665 0.00086 0.00762 1.89401 A12 1.84332 0.00361 0.00260 0.00685 0.00872 1.85204 A13 2.05040 -0.01435 -0.01336 -0.01510 -0.03124 2.01916 A14 1.82309 0.00838 0.01180 0.02402 0.03624 1.85933 A15 1.94692 0.00127 -0.00409 -0.01054 -0.01376 1.93316 A16 1.83487 0.00638 0.01046 0.01731 0.02802 1.86289 A17 1.93039 0.00343 -0.00263 -0.00371 -0.00547 1.92493 A18 1.86157 -0.00362 0.00060 -0.00751 -0.00709 1.85447 A19 1.87368 0.01811 0.01784 0.05026 0.06395 1.93762 A20 2.01307 -0.01529 -0.01669 -0.04055 -0.05538 1.95769 A21 1.88332 0.00213 0.00602 0.00209 0.00865 1.89197 A22 1.92094 -0.00239 -0.00444 -0.00921 -0.01195 1.90899 A23 1.93550 -0.00771 -0.00621 -0.01271 -0.01790 1.91760 A24 1.83745 0.00430 0.00281 0.00832 0.01020 1.84765 A25 1.84623 -0.00443 0.00875 0.01405 0.02175 1.86798 A26 1.85821 0.00450 0.00387 0.01528 0.01905 1.87725 A27 2.03825 -0.00589 -0.01659 -0.02136 -0.03739 2.00086 A28 1.98441 -0.01578 -0.01707 -0.06721 -0.08367 1.90074 A29 1.89294 0.01746 0.01196 0.03332 0.04566 1.93859 A30 1.84835 0.00253 0.00750 0.01943 0.02748 1.87583 A31 1.53101 0.05086 0.07017 0.13309 0.19447 1.72548 A32 1.36698 0.04336 0.10066 0.15105 0.24243 1.60941 A33 2.30142 -0.02705 -0.05036 -0.08770 -0.14764 2.15378 A34 1.34998 0.04172 0.10741 0.13896 0.23695 1.58693 A35 2.40573 -0.03377 -0.06921 -0.10028 -0.17596 2.22977 A36 2.07660 -0.02384 -0.05697 -0.04193 -0.08468 1.99193 A37 1.90124 0.00637 0.00359 0.02194 0.02550 1.92673 A38 1.89711 0.00552 0.00792 0.01270 0.02052 1.91763 A39 2.00078 -0.00713 -0.00995 -0.01907 -0.02889 1.97189 A40 1.91202 -0.00545 -0.00348 -0.01545 -0.01920 1.89282 A41 1.86241 0.00069 0.00255 0.00148 0.00422 1.86663 A42 1.88900 -0.00035 -0.00079 -0.00257 -0.00330 1.88570 D1 -1.24235 0.02606 0.04276 0.08506 0.12697 -1.11538 D2 0.96151 0.01649 0.02892 0.05953 0.08732 1.04884 D3 3.00133 0.01640 0.02730 0.06021 0.08687 3.08820 D4 1.00562 0.00258 0.01989 0.00416 0.02381 1.02943 D5 -3.07370 -0.00700 0.00605 -0.02137 -0.01584 -3.08954 D6 -1.03389 -0.00709 0.00443 -0.02068 -0.01629 -1.05018 D7 3.08868 0.00559 0.01521 0.01205 0.02772 3.11639 D8 -0.99064 -0.00398 0.00136 -0.01348 -0.01193 -1.00258 D9 1.04917 -0.00407 -0.00026 -0.01279 -0.01238 1.03679 D10 1.42595 -0.02722 -0.06252 -0.11928 -0.18769 1.23825 D11 2.77943 0.00527 0.05088 -0.00365 0.05199 2.83142 D12 -1.43331 0.00521 0.04307 0.05398 0.09395 -1.33936 D13 -0.67774 -0.02422 -0.06356 -0.11515 -0.18332 -0.86106 D14 0.67575 0.00828 0.04984 0.00049 0.05636 0.73210 D15 2.74619 0.00822 0.04203 0.05811 0.09832 2.84451 D16 -2.73872 -0.02519 -0.05952 -0.11151 -0.17463 -2.91335 D17 -1.38524 0.00731 0.05388 0.00412 0.06505 -1.32019 D18 0.68520 0.00724 0.04607 0.06175 0.10702 0.79222 D19 0.88421 0.00377 0.01260 0.01655 0.02735 0.91157 D20 -1.13985 -0.00235 -0.00116 -0.01384 -0.01559 -1.15544 D21 3.13896 -0.00334 -0.00647 -0.01344 -0.02071 3.11825 D22 -1.27312 0.00569 0.01917 0.02577 0.04446 -1.22866 D23 2.98600 -0.00043 0.00541 -0.00462 0.00152 2.98752 D24 0.98162 -0.00142 0.00009 -0.00422 -0.00360 0.97803 D25 2.95077 0.00832 0.02166 0.03952 0.05995 3.01072 D26 0.92671 0.00220 0.00790 0.00913 0.01701 0.94371 D27 -1.07767 0.00121 0.00259 0.00952 0.01189 -1.06578 D28 -0.86417 -0.00649 -0.01750 -0.02779 -0.04370 -0.90787 D29 1.28378 -0.00609 -0.02148 -0.02876 -0.05002 1.23376 D30 -2.95127 -0.00847 -0.02399 -0.04148 -0.06439 -3.01567 D31 1.15345 0.00064 -0.00303 0.00626 0.00372 1.15717 D32 -2.98178 0.00104 -0.00702 0.00529 -0.00260 -2.98438 D33 -0.93365 -0.00135 -0.00952 -0.00742 -0.01698 -0.95063 D34 -3.12667 0.00147 0.00209 0.00508 0.00796 -3.11871 D35 -0.97872 0.00187 -0.00190 0.00411 0.00164 -0.97708 D36 1.06941 -0.00052 -0.00440 -0.00861 -0.01274 1.05668 D37 1.16620 -0.02159 -0.03339 -0.06835 -0.10106 1.06515 D38 -0.95035 -0.00327 -0.02005 -0.00540 -0.02465 -0.97500 D39 -3.00962 -0.00621 -0.02228 -0.02837 -0.05023 -3.05984 D40 -1.03751 -0.01326 -0.02155 -0.04590 -0.06689 -1.10439 D41 3.12912 0.00505 -0.00821 0.01706 0.00952 3.13865 D42 1.06986 0.00211 -0.01044 -0.00592 -0.01606 1.05380 D43 -3.06356 -0.01251 -0.01878 -0.04297 -0.06188 -3.12544 D44 1.10306 0.00580 -0.00544 0.01998 0.01453 1.11760 D45 -0.95620 0.00286 -0.00767 -0.00299 -0.01105 -0.96725 D46 -1.38330 0.02775 0.06147 0.12038 0.18566 -1.19764 D47 -2.75410 -0.00565 -0.04529 -0.00570 -0.05595 -2.81005 D48 1.44403 -0.00434 -0.04102 -0.06330 -0.09983 1.34420 D49 0.64950 0.02200 0.06227 0.11191 0.17745 0.82695 D50 -0.72129 -0.01140 -0.04449 -0.01417 -0.06416 -0.78545 D51 -2.80635 -0.01010 -0.04022 -0.07177 -0.10804 -2.91439 D52 2.70052 0.02728 0.06882 0.11780 0.18897 2.88949 D53 1.32972 -0.00612 -0.03794 -0.00828 -0.05264 1.27709 D54 -0.75534 -0.00481 -0.03367 -0.06588 -0.09652 -0.85185 D55 1.02149 0.00044 -0.00586 -0.00071 -0.00633 1.01516 D56 3.10388 0.00078 -0.00317 0.00080 -0.00192 3.10196 D57 -1.06333 -0.00038 -0.00517 -0.00596 -0.01072 -1.07406 D58 3.10397 0.00411 0.00316 0.02890 0.03119 3.13516 D59 -1.09683 0.00445 0.00585 0.03041 0.03561 -1.06122 D60 1.01914 0.00329 0.00385 0.02366 0.02680 1.04594 D61 -1.04312 -0.00360 -0.00611 -0.02150 -0.02736 -1.07048 D62 1.03928 -0.00326 -0.00342 -0.01999 -0.02295 1.01633 D63 -3.12794 -0.00442 -0.00542 -0.02674 -0.03175 3.12349 Item Value Threshold Converged? Maximum Force 0.106433 0.000450 NO RMS Force 0.016351 0.000300 NO Maximum Displacement 0.390820 0.001800 NO RMS Displacement 0.108545 0.001200 NO Predicted change in Energy=-7.826715D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039769 -0.053066 -0.040359 2 6 0 -0.022587 -0.084968 1.498233 3 6 0 1.410032 0.028777 2.065816 4 6 0 2.248094 1.215821 1.537282 5 6 0 2.254121 1.245564 -0.007174 6 6 0 0.633743 1.437792 -0.509879 7 1 0 0.889437 1.060232 -1.540176 8 17 0 -0.235689 2.767274 -0.502706 9 1 0 2.619342 0.277255 -0.353708 10 6 0 3.150912 2.320565 -0.620299 11 1 0 4.187940 2.190552 -0.284882 12 1 0 3.127941 2.245715 -1.715489 13 1 0 2.850647 3.337284 -0.343241 14 1 0 1.886998 2.180766 1.919075 15 1 0 3.275933 1.109576 1.913032 16 1 0 1.938876 -0.890160 1.768190 17 1 0 1.394562 0.032570 3.163566 18 1 0 -0.684919 0.709123 1.867126 19 1 0 -0.460377 -1.031898 1.843000 20 1 0 0.660630 -0.883509 -0.381526 21 1 0 -0.943462 -0.155072 -0.520118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540186 0.000000 3 C 2.514019 1.545149 0.000000 4 C 2.995951 2.617168 1.546211 0.000000 5 C 2.567274 3.036439 2.547615 1.544754 0.000000 6 C 1.672098 2.604243 3.036800 2.616537 1.707421 7 H 2.052028 3.372714 3.786568 3.367626 2.060778 8 Cl 2.871230 3.490623 4.099398 3.568996 2.959781 9 H 2.619446 3.246641 2.716297 2.143496 1.091373 10 C 3.955966 4.510639 3.936772 2.586638 1.528328 11 H 4.722386 5.107448 4.232709 2.834323 2.170203 12 H 4.198483 5.068127 4.707897 3.523539 2.163840 13 H 4.414436 4.833043 4.338796 2.898283 2.200927 14 H 3.498806 2.992854 2.209092 1.098761 2.172514 15 H 3.954773 3.532595 2.161725 1.099513 2.179400 16 H 2.752849 2.137416 1.101227 2.141049 2.795105 17 H 3.479646 2.189854 1.097866 2.184811 3.501970 18 H 2.178211 1.097882 2.211598 2.994679 3.526858 19 H 2.180665 1.098727 2.161737 3.532919 3.997309 20 H 1.091557 2.153590 2.717232 3.257154 2.685573 21 H 1.098780 2.219609 3.501398 4.037112 3.528375 6 7 8 9 10 6 C 0.000000 7 H 1.126696 0.000000 8 Cl 1.588548 2.292650 0.000000 9 H 2.305177 2.239047 3.791253 0.000000 10 C 2.669760 2.747523 3.417959 2.128087 0.000000 11 H 3.639998 3.705875 4.466379 2.475064 1.097650 12 H 2.885699 2.539095 3.613429 2.447030 1.097985 13 H 2.924124 3.234805 3.142580 3.068777 1.095736 14 H 2.832397 3.770563 3.273349 3.053723 2.839972 15 H 3.599915 4.197910 4.573318 2.502395 2.810675 16 H 3.508893 3.981285 4.823123 2.515620 4.181228 17 H 4.005957 4.841119 4.855705 3.732449 4.757870 18 H 2.814246 3.769825 3.170788 4.004592 4.847435 19 H 3.582249 4.200581 4.470629 4.003009 5.508926 20 H 2.325002 2.274412 3.761154 2.276993 4.065047 21 H 2.241628 2.424252 3.006884 3.592794 4.785678 11 12 13 14 15 11 H 0.000000 12 H 1.781369 0.000000 13 H 1.762599 1.775241 0.000000 14 H 3.186198 3.841121 2.717393 0.000000 15 H 2.613637 3.805112 3.199113 1.754031 0.000000 16 H 4.331764 4.835660 4.812562 3.075068 2.409905 17 H 4.934739 5.630967 5.033788 2.531008 2.502665 18 H 5.529062 5.452902 4.928811 2.963645 3.981308 19 H 6.043088 6.023422 5.901888 3.979594 4.307067 20 H 4.679861 4.202275 4.755284 4.023248 4.009637 21 H 5.646996 4.875347 5.159758 4.406507 5.032181 16 17 18 19 20 16 H 0.000000 17 H 1.759199 0.000000 18 H 3.074376 2.542188 0.000000 19 H 2.404600 2.513521 1.755606 0.000000 20 H 2.501047 3.734372 3.066498 2.495435 0.000000 21 H 3.752942 4.367046 2.551982 2.566422 1.767183 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753985 -1.163826 1.022706 2 6 0 -1.798517 -1.108063 -0.107787 3 6 0 -2.128775 0.368728 -0.420041 4 6 0 -0.913314 1.282863 -0.698936 5 6 0 0.134999 1.170570 0.430089 6 6 0 0.655645 -0.455067 0.469069 7 1 0 1.051489 -0.322289 1.515549 8 17 0 1.666878 -1.176548 -0.521061 9 1 0 -0.367605 1.403527 1.370416 10 6 0 1.321432 2.124490 0.295184 11 1 0 0.973906 3.165224 0.264652 12 1 0 1.993872 2.007760 1.155281 13 1 0 1.904629 1.955558 -0.616946 14 1 0 -0.436761 1.056413 -1.662727 15 1 0 -1.269646 2.320159 -0.776230 16 1 0 -2.631351 0.772929 0.472562 17 1 0 -2.854964 0.440076 -1.240327 18 1 0 -1.432990 -1.652128 -0.988542 19 1 0 -2.723177 -1.614578 0.201484 20 1 0 -1.163982 -0.662518 1.901393 21 1 0 -0.485256 -2.186983 1.319778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9277426 1.5443275 1.0471685 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 473.5075296157 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.01D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509388/Gau-16438.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.992352 -0.020270 -0.010789 0.121287 Ang= -14.18 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.723898392 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021215528 0.048048993 0.017125276 2 6 0.002262572 -0.003983409 -0.004517212 3 6 0.000360351 -0.000014824 0.000701836 4 6 0.001475174 -0.002022267 -0.004570118 5 6 -0.033195834 0.040959377 0.020140034 6 6 0.123964676 -0.197990852 -0.039705345 7 1 -0.015026167 0.024875083 0.001002785 8 17 -0.054356668 0.087963425 0.014116708 9 1 -0.009611527 -0.003785756 -0.006299750 10 6 0.000120246 -0.000850396 0.001765599 11 1 0.000643011 -0.000318364 -0.001448894 12 1 0.001531665 0.001473172 0.000676085 13 1 -0.002039742 -0.000314503 0.000549703 14 1 -0.002546675 -0.000791611 0.000350918 15 1 0.000432678 0.000141831 0.000387354 16 1 0.000397358 -0.000493585 0.002183425 17 1 -0.000568559 0.000736126 -0.000365733 18 1 0.002220976 0.001835280 0.000124324 19 1 -0.000364263 0.000086883 0.000568604 20 1 0.006587308 0.006719325 -0.007225549 21 1 -0.001071049 -0.002273930 0.004439949 ------------------------------------------------------------------- Cartesian Forces: Max 0.197990852 RMS 0.034397170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103431724 RMS 0.012053478 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.77D-02 DEPred=-7.83D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 8.06D-01 DXNew= 1.4270D+00 2.4173D+00 Trust test= 1.12D+00 RLast= 8.06D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00483 0.00529 0.00672 0.01825 Eigenvalues --- 0.01893 0.03357 0.03579 0.03894 0.04213 Eigenvalues --- 0.04449 0.04780 0.04790 0.05341 0.05357 Eigenvalues --- 0.05415 0.05619 0.05711 0.05930 0.06295 Eigenvalues --- 0.07138 0.07474 0.07756 0.07844 0.08056 Eigenvalues --- 0.08121 0.08842 0.09541 0.12082 0.12861 Eigenvalues --- 0.14925 0.15934 0.16000 0.16025 0.16692 Eigenvalues --- 0.18716 0.20271 0.25526 0.26779 0.27385 Eigenvalues --- 0.28414 0.29071 0.29128 0.30769 0.33596 Eigenvalues --- 0.33700 0.33718 0.33729 0.33929 0.33954 Eigenvalues --- 0.33993 0.34003 0.34077 0.34177 0.34340 Eigenvalues --- 0.34491 1.11559 RFO step: Lambda=-3.96244182D-02 EMin= 3.30675212D-03 Quartic linear search produced a step of 1.41978. Iteration 1 RMS(Cart)= 0.10108487 RMS(Int)= 0.04295684 Iteration 2 RMS(Cart)= 0.05136957 RMS(Int)= 0.02249117 Iteration 3 RMS(Cart)= 0.00258173 RMS(Int)= 0.02232581 Iteration 4 RMS(Cart)= 0.00010563 RMS(Int)= 0.02232570 Iteration 5 RMS(Cart)= 0.00000408 RMS(Int)= 0.02232570 Iteration 6 RMS(Cart)= 0.00000022 RMS(Int)= 0.02232570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91053 -0.00270 0.00205 -0.01855 -0.01584 2.89469 R2 3.15981 -0.03709 -0.10567 -0.15173 -0.24721 2.91260 R3 2.06274 0.00089 -0.02195 0.02627 0.00432 2.06706 R4 2.07639 -0.00077 0.00824 -0.01235 -0.00410 2.07229 R5 2.91991 -0.00050 0.02366 -0.05120 -0.03945 2.88046 R6 2.07470 0.00003 -0.00436 0.00466 0.00030 2.07500 R7 2.07629 0.00025 0.01431 -0.01253 0.00179 2.07808 R8 2.92192 -0.00047 0.02514 -0.05514 -0.04044 2.88147 R9 2.08102 0.00001 0.00318 -0.00294 0.00024 2.08126 R10 2.07467 -0.00036 0.00061 -0.00274 -0.00213 2.07254 R11 2.91916 -0.00247 -0.00149 -0.01487 -0.01703 2.90213 R12 2.07636 0.00026 -0.00265 0.00456 0.00191 2.07827 R13 2.07778 0.00052 0.01504 -0.01149 0.00356 2.08134 R14 3.22656 -0.03999 -0.12677 -0.16340 -0.27838 2.94818 R15 2.06240 0.00214 -0.01184 0.02435 0.01251 2.07490 R16 2.88812 -0.00048 0.02269 -0.02593 -0.00325 2.88488 R17 2.12915 -0.01266 -0.07306 -0.01105 -0.08411 2.04503 R18 3.00192 0.10343 0.05663 0.06527 0.12191 3.12383 R19 2.07426 0.00020 0.01455 -0.01287 0.00168 2.07594 R20 2.07489 -0.00081 -0.00965 0.00452 -0.00513 2.06976 R21 2.07064 0.00041 0.00560 -0.00266 0.00295 2.07359 A1 1.88952 0.00348 0.06566 0.03700 0.09814 1.98766 A2 1.89600 0.00539 0.04507 0.03371 0.08553 1.98153 A3 1.98016 -0.00448 -0.05860 -0.01886 -0.08258 1.89758 A4 1.96981 -0.01319 -0.17660 -0.02571 -0.19407 1.77575 A5 1.85255 0.00674 0.10623 -0.03893 0.06558 1.91813 A6 1.87745 0.00141 0.00819 0.00946 0.02184 1.89929 A7 1.90486 0.00447 0.07627 -0.01650 0.03575 1.94061 A8 1.92314 -0.00058 -0.02424 0.00532 -0.01511 1.90803 A9 1.92564 -0.00133 -0.00186 0.00176 0.00967 1.93531 A10 1.96349 -0.00541 -0.07397 0.01057 -0.04974 1.91375 A11 1.89401 0.00154 0.01082 -0.00005 0.01030 1.90430 A12 1.85204 0.00119 0.01238 -0.00057 0.00803 1.86007 A13 2.01916 -0.01076 -0.04436 -0.03180 -0.08830 1.93086 A14 1.85933 0.00467 0.05145 0.00430 0.05623 1.91557 A15 1.93316 0.00208 -0.01954 0.00835 -0.00715 1.92601 A16 1.86289 0.00417 0.03978 0.01153 0.05168 1.91457 A17 1.92493 0.00263 -0.00776 0.00139 -0.00269 1.92224 A18 1.85447 -0.00199 -0.01007 0.01002 -0.00139 1.85308 A19 1.93762 0.00365 0.09079 -0.03355 0.02991 1.96753 A20 1.95769 -0.00488 -0.07863 0.01654 -0.04617 1.91152 A21 1.89197 0.00150 0.01228 -0.00211 0.01029 1.90225 A22 1.90899 0.00024 -0.01697 0.00528 -0.00643 1.90256 A23 1.91760 -0.00169 -0.02541 0.01870 0.00416 1.92176 A24 1.84765 0.00104 0.01448 -0.00285 0.00716 1.85481 A25 1.86798 0.00281 0.03089 0.05391 0.08856 1.95654 A26 1.87725 0.00221 0.02704 0.02987 0.05747 1.93472 A27 2.00086 -0.00477 -0.05309 -0.02236 -0.07287 1.92799 A28 1.90074 -0.00881 -0.11880 -0.03164 -0.14534 1.75540 A29 1.93859 0.00452 0.06482 -0.04908 0.00921 1.94781 A30 1.87583 0.00346 0.03901 0.01960 0.05978 1.93562 A31 1.72548 0.02189 0.27610 -0.04078 0.16034 1.88582 A32 1.60941 0.01643 0.34420 0.04927 0.29622 1.90563 A33 2.15378 -0.01280 -0.20962 -0.00496 -0.28421 1.86957 A34 1.58693 0.01709 0.33642 0.06281 0.30614 1.89307 A35 2.22977 -0.02015 -0.24983 -0.05118 -0.34396 1.88581 A36 1.99193 -0.00578 -0.12022 0.04092 0.02803 2.01995 A37 1.92673 0.00117 0.03620 -0.02129 0.01465 1.94139 A38 1.91763 0.00314 0.02914 0.00784 0.03681 1.95444 A39 1.97189 -0.00347 -0.04101 -0.00241 -0.04288 1.92902 A40 1.89282 -0.00200 -0.02725 0.00753 -0.02061 1.87221 A41 1.86663 0.00130 0.00599 0.00918 0.01559 1.88222 A42 1.88570 -0.00022 -0.00468 -0.00005 -0.00415 1.88156 D1 -1.11538 0.01061 0.18027 -0.03632 0.12936 -0.98602 D2 1.04884 0.00644 0.12398 -0.03068 0.08056 1.12939 D3 3.08820 0.00675 0.12333 -0.02712 0.08698 -3.10801 D4 1.02943 -0.00005 0.03380 -0.02433 0.00607 1.03550 D5 -3.08954 -0.00421 -0.02249 -0.01868 -0.04272 -3.13227 D6 -1.05018 -0.00390 -0.02313 -0.01513 -0.03630 -1.08649 D7 3.11639 0.00260 0.03935 -0.00109 0.03577 -3.13102 D8 -1.00258 -0.00156 -0.01694 0.00456 -0.01303 -1.01560 D9 1.03679 -0.00125 -0.01758 0.00811 -0.00661 1.03018 D10 1.23825 -0.01472 -0.26648 0.00431 -0.28219 0.95607 D11 2.83142 0.00609 0.07381 0.07393 0.18031 3.01173 D12 -1.33936 0.00609 0.13339 0.16304 0.26754 -1.07182 D13 -0.86106 -0.01556 -0.26028 -0.04700 -0.32180 -1.18286 D14 0.73210 0.00525 0.08001 0.02262 0.14070 0.87280 D15 2.84451 0.00525 0.13959 0.11173 0.22793 3.07243 D16 -2.91335 -0.01428 -0.24793 -0.02003 -0.28004 3.08979 D17 -1.32019 0.00653 0.09236 0.04960 0.18246 -1.13773 D18 0.79222 0.00653 0.15194 0.13871 0.26969 1.06191 D19 0.91157 0.00126 0.03884 0.00903 0.03401 0.94558 D20 -1.15544 -0.00086 -0.02214 0.01048 -0.01411 -1.16955 D21 3.11825 -0.00216 -0.02940 -0.00800 -0.04093 3.07732 D22 -1.22866 0.00248 0.06313 0.00687 0.06217 -1.16649 D23 2.98752 0.00035 0.00215 0.00832 0.01405 3.00157 D24 0.97803 -0.00094 -0.00511 -0.01016 -0.01277 0.96526 D25 3.01072 0.00322 0.08512 0.00139 0.07483 3.08556 D26 0.94371 0.00109 0.02414 0.00284 0.02671 0.97043 D27 -1.06578 -0.00021 0.01689 -0.01564 -0.00011 -1.06589 D28 -0.90787 -0.00215 -0.06204 0.00095 -0.04814 -0.95601 D29 1.23376 -0.00268 -0.07101 -0.00485 -0.06835 1.16541 D30 -3.01567 -0.00328 -0.09142 -0.00013 -0.07967 -3.09534 D31 1.15717 0.00024 0.00528 -0.00457 0.00253 1.15971 D32 -2.98438 -0.00029 -0.00369 -0.01037 -0.01767 -3.00205 D33 -0.95063 -0.00089 -0.02410 -0.00565 -0.02900 -0.97962 D34 -3.11871 0.00150 0.01130 0.01428 0.02875 -3.08997 D35 -0.97708 0.00096 0.00232 0.00848 0.00854 -0.96854 D36 1.05668 0.00037 -0.01809 0.01319 -0.00278 1.05389 D37 1.06515 -0.00789 -0.14348 0.03247 -0.09575 0.96939 D38 -0.97500 -0.00018 -0.03499 0.02674 -0.00183 -0.97683 D39 -3.05984 -0.00315 -0.07131 -0.00520 -0.06974 -3.12958 D40 -1.10439 -0.00436 -0.09497 0.03077 -0.05271 -1.15710 D41 3.13865 0.00335 0.01352 0.02504 0.04121 -3.10333 D42 1.05380 0.00038 -0.02280 -0.00690 -0.02669 1.02711 D43 -3.12544 -0.00479 -0.08785 0.02061 -0.06000 3.09775 D44 1.11760 0.00292 0.02064 0.01488 0.03392 1.15152 D45 -0.96725 -0.00006 -0.01569 -0.01706 -0.03398 -1.00123 D46 -1.19764 0.01319 0.26360 -0.01237 0.26467 -0.93298 D47 -2.81005 -0.00662 -0.07943 -0.07116 -0.18664 -2.99669 D48 1.34420 -0.00441 -0.14173 -0.15911 -0.25990 1.08430 D49 0.82695 0.01280 0.25193 0.03518 0.29636 1.12331 D50 -0.78545 -0.00701 -0.09110 -0.02361 -0.15495 -0.94040 D51 -2.91439 -0.00480 -0.15340 -0.11155 -0.22820 3.14059 D52 2.88949 0.01426 0.26830 0.01038 0.28746 -3.10624 D53 1.27709 -0.00555 -0.07473 -0.04842 -0.16385 1.11324 D54 -0.85185 -0.00334 -0.13703 -0.13636 -0.23710 -1.08896 D55 1.01516 -0.00042 -0.00899 0.00493 -0.00438 1.01078 D56 3.10196 -0.00018 -0.00273 0.00587 0.00355 3.10551 D57 -1.07406 -0.00057 -0.01523 0.00974 -0.00550 -1.07955 D58 3.13516 0.00329 0.04429 0.02183 0.06478 -3.08325 D59 -1.06122 0.00354 0.05055 0.02277 0.07271 -0.98851 D60 1.04594 0.00314 0.03805 0.02664 0.06366 1.10961 D61 -1.07048 -0.00270 -0.03885 -0.03275 -0.07097 -1.14145 D62 1.01633 -0.00245 -0.03258 -0.03181 -0.06304 0.95329 D63 3.12349 -0.00285 -0.04508 -0.02793 -0.07209 3.05140 Item Value Threshold Converged? Maximum Force 0.103432 0.000450 NO RMS Force 0.012053 0.000300 NO Maximum Displacement 0.583812 0.001800 NO RMS Displacement 0.139843 0.001200 NO Predicted change in Energy=-5.600198D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044841 -0.022669 -0.045636 2 6 0 0.016601 -0.011744 1.485871 3 6 0 1.427279 0.012897 2.062753 4 6 0 2.223928 1.177363 1.484464 5 6 0 2.251683 1.172896 -0.051019 6 6 0 0.817107 1.159184 -0.664003 7 1 0 0.902251 1.008392 -1.732243 8 17 0 0.045960 2.543673 -0.193766 9 1 0 2.642786 0.220307 -0.432068 10 6 0 3.074863 2.347637 -0.573416 11 1 0 4.101722 2.318182 -0.184214 12 1 0 3.141374 2.347632 -1.666665 13 1 0 2.625430 3.299849 -0.264607 14 1 0 1.791688 2.126981 1.832159 15 1 0 3.250518 1.141716 1.881848 16 1 0 1.938797 -0.935735 1.835978 17 1 0 1.390904 0.086517 3.156413 18 1 0 -0.539593 0.869187 1.832717 19 1 0 -0.515901 -0.891936 1.874438 20 1 0 0.576765 -0.880798 -0.466543 21 1 0 -0.987060 -0.029338 -0.416697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531806 0.000000 3 C 2.521448 1.524274 0.000000 4 C 2.920565 2.507243 1.524811 0.000000 5 C 2.509892 2.959898 2.548190 1.535740 0.000000 6 C 1.541282 2.575624 3.020179 2.568148 1.560111 7 H 2.154734 3.490173 3.958365 3.481750 2.162070 8 Cl 2.570613 3.058136 3.661248 3.070309 2.600888 9 H 2.637742 3.260243 2.782914 2.182772 1.097992 10 C 3.883031 4.377248 3.887792 2.515651 1.526610 11 H 4.685837 4.990586 4.185193 2.758997 2.179922 12 H 4.223101 5.026862 4.722041 3.484372 2.186748 13 H 4.212661 4.564735 4.201930 2.779460 2.170076 14 H 3.346428 2.800891 2.157618 1.099772 2.160609 15 H 3.917570 3.456225 2.152013 1.101396 2.175917 16 H 2.821564 2.161289 1.101354 2.161028 2.846924 17 H 3.475187 2.165427 1.096738 2.163166 3.494106 18 H 2.159903 1.098041 2.157483 2.802374 3.381113 19 H 2.180995 1.099673 2.151775 3.455538 3.953535 20 H 1.093843 2.209289 2.814143 3.279573 2.682475 21 H 1.096609 2.151141 3.460995 3.921859 3.473981 6 7 8 9 10 6 C 0.000000 7 H 1.082184 0.000000 8 Cl 1.653058 2.336072 0.000000 9 H 2.066007 2.311059 3.492609 0.000000 10 C 2.553054 2.802980 3.058891 2.175363 0.000000 11 H 3.515987 3.787949 4.062036 2.567295 1.098538 12 H 2.796418 2.609892 3.433577 2.509647 1.095270 13 H 2.830547 3.220881 2.688956 3.084140 1.097296 14 H 2.849082 3.840221 2.706579 3.080016 2.735328 15 H 3.521811 4.312051 4.067290 2.563697 2.741062 16 H 3.449170 4.193597 4.450726 2.641225 4.228044 17 H 4.009419 4.998759 4.366942 3.802934 4.675468 18 H 2.856282 3.848016 2.693215 3.959525 4.586893 19 H 3.525293 4.316312 4.049267 4.066247 5.420370 20 H 2.063561 2.297167 3.476085 2.341380 4.083467 21 H 2.174572 2.525280 2.781584 3.638453 4.708905 11 12 13 14 15 11 H 0.000000 12 H 1.766578 0.000000 13 H 1.774703 1.771632 0.000000 14 H 3.072227 3.756609 2.543064 0.000000 15 H 2.525317 3.749412 3.107336 1.761080 0.000000 16 H 4.398567 4.949262 4.777456 3.066249 2.457340 17 H 4.846508 5.607037 4.853136 2.465312 2.489202 18 H 5.263972 5.289707 4.508243 2.648946 3.800215 19 H 5.988768 6.034060 5.658139 3.800080 4.280387 20 H 4.768490 4.294214 4.660001 3.975777 4.093221 21 H 5.608974 4.925076 4.914946 4.174745 4.961022 16 17 18 19 20 16 H 0.000000 17 H 1.757480 0.000000 18 H 3.065969 2.468109 0.000000 19 H 2.455390 2.497346 1.761776 0.000000 20 H 2.675770 3.837229 3.097628 2.583454 0.000000 21 H 3.802201 4.293629 2.463216 2.493063 1.781297 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062960 -0.897476 0.978844 2 6 0 -1.969533 -0.353187 -0.129444 3 6 0 -1.750842 1.141117 -0.335942 4 6 0 -0.276684 1.438592 -0.587764 5 6 0 0.636637 0.891206 0.518903 6 6 0 0.437834 -0.640305 0.740031 7 1 0 0.993595 -0.934436 1.620792 8 17 0 0.847898 -1.417433 -0.660155 9 1 0 0.334877 1.277538 1.501387 10 6 0 2.095306 1.231825 0.224279 11 1 0 2.238953 2.316683 0.128188 12 1 0 2.765783 0.884045 1.017454 13 1 0 2.417024 0.765518 -0.715462 14 1 0 0.026851 1.002918 -1.550859 15 1 0 -0.142364 2.527384 -0.685544 16 1 0 -2.094580 1.693892 0.552464 17 1 0 -2.357700 1.503109 -1.174703 18 1 0 -1.761873 -0.889480 -1.064838 19 1 0 -3.028432 -0.532796 0.106682 20 1 0 -1.220049 -0.415058 1.947910 21 1 0 -1.244906 -1.973591 1.085716 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1102296 1.7472941 1.2345860 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 493.5473630402 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.57D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509388/Gau-16438.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.977385 -0.029352 -0.023004 0.208154 Ang= -24.42 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.769630318 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0052 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 -0.001145916 -0.004416234 -0.010284948 2 6 0.000751119 -0.006888932 0.002115260 3 6 0.001078421 -0.001632907 0.003534321 4 6 0.006089242 -0.002017746 0.003435187 5 6 -0.001046746 -0.001844634 -0.009324989 6 6 0.036257314 -0.061518648 0.022606441 7 1 -0.004045424 0.007332720 -0.009976337 8 17 -0.049881235 0.085714110 0.003753706 9 1 0.010688752 -0.000301890 0.004576412 10 6 0.006226163 0.000591712 -0.002269109 11 1 -0.001538305 -0.000475431 0.000091100 12 1 -0.000565079 0.000017418 -0.001477109 13 1 0.001795844 -0.001434624 -0.000529918 14 1 0.001550181 -0.001256306 -0.000622170 15 1 -0.000721506 0.001495838 -0.003650349 16 1 -0.000529571 0.000631001 -0.000630112 17 1 0.000039374 0.000108262 0.000776838 18 1 -0.000128400 -0.001692040 -0.000637283 19 1 -0.001381556 0.000958669 -0.003908993 20 1 -0.004968679 -0.011810459 0.006359713 21 1 0.001476007 -0.001559879 -0.003937662 ------------------------------------------------------------------- Cartesian Forces: Max 0.085714110 RMS 0.016147777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096125603 RMS 0.009648565 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.57D-02 DEPred=-5.60D-02 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 1.37D+00 DXNew= 2.4000D+00 4.0993D+00 Trust test= 8.17D-01 RLast= 1.37D+00 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00457 0.00509 0.00629 0.01819 Eigenvalues --- 0.02010 0.03434 0.03637 0.04090 0.04300 Eigenvalues --- 0.04716 0.04779 0.04976 0.05393 0.05452 Eigenvalues --- 0.05517 0.05550 0.05832 0.06027 0.06441 Eigenvalues --- 0.07552 0.07858 0.08007 0.08094 0.08319 Eigenvalues --- 0.08484 0.09076 0.09439 0.12068 0.13020 Eigenvalues --- 0.15197 0.15952 0.16000 0.16018 0.16664 Eigenvalues --- 0.17746 0.21128 0.26146 0.26836 0.27722 Eigenvalues --- 0.28413 0.29059 0.29135 0.30924 0.33603 Eigenvalues --- 0.33701 0.33721 0.33729 0.33932 0.33953 Eigenvalues --- 0.33995 0.34003 0.34075 0.34173 0.34320 Eigenvalues --- 0.34481 1.03197 RFO step: Lambda=-1.95342751D-02 EMin= 3.30689114D-03 Quartic linear search produced a step of -0.20018. Iteration 1 RMS(Cart)= 0.05287235 RMS(Int)= 0.00374900 Iteration 2 RMS(Cart)= 0.00278674 RMS(Int)= 0.00228253 Iteration 3 RMS(Cart)= 0.00000952 RMS(Int)= 0.00228252 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00228252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89469 -0.00052 0.00317 -0.00484 -0.00178 2.89291 R2 2.91260 0.01294 0.04949 -0.00500 0.04354 2.95614 R3 2.06706 0.00440 -0.00086 0.01028 0.00942 2.07648 R4 2.07229 -0.00005 0.00082 -0.00078 0.00004 2.07233 R5 2.88046 0.00621 0.00790 0.01547 0.02432 2.90479 R6 2.07500 -0.00149 -0.00006 -0.00383 -0.00389 2.07111 R7 2.07808 -0.00148 -0.00036 -0.00253 -0.00288 2.07520 R8 2.88147 0.00705 0.00810 0.01580 0.02485 2.90632 R9 2.08126 -0.00066 -0.00005 -0.00118 -0.00123 2.08003 R10 2.07254 0.00078 0.00043 0.00130 0.00173 2.07426 R11 2.90213 0.00077 0.00341 -0.00427 -0.00073 2.90140 R12 2.07827 -0.00189 -0.00038 -0.00440 -0.00478 2.07349 R13 2.08134 -0.00204 -0.00071 -0.00330 -0.00401 2.07732 R14 2.94818 0.01259 0.05572 -0.00918 0.04559 2.99378 R15 2.07490 0.00248 -0.00250 0.00758 0.00508 2.07998 R16 2.88488 0.00362 0.00065 0.00768 0.00833 2.89320 R17 2.04503 0.00851 0.01684 -0.01033 0.00651 2.05154 R18 3.12383 0.09613 -0.02440 0.11921 0.09481 3.21864 R19 2.07594 -0.00139 -0.00034 -0.00249 -0.00283 2.07311 R20 2.06976 0.00144 0.00103 0.00279 0.00381 2.07357 R21 2.07359 -0.00213 -0.00059 -0.00460 -0.00519 2.06840 A1 1.98766 -0.00170 -0.01964 0.01345 -0.00635 1.98131 A2 1.98153 -0.00915 -0.01712 -0.04727 -0.06496 1.91657 A3 1.89758 0.00526 0.01653 0.01976 0.03688 1.93446 A4 1.77575 0.01081 0.03885 0.01592 0.05431 1.83006 A5 1.91813 -0.00310 -0.01313 0.01372 0.00038 1.91852 A6 1.89929 -0.00226 -0.00437 -0.01686 -0.02178 1.87751 A7 1.94061 -0.00060 -0.00716 0.00916 0.00419 1.94480 A8 1.90803 0.00044 0.00303 -0.00774 -0.00517 1.90286 A9 1.93531 -0.00272 -0.00194 -0.01330 -0.01608 1.91923 A10 1.91375 0.00009 0.00996 -0.01046 -0.00150 1.91224 A11 1.90430 0.00307 -0.00206 0.02240 0.02022 1.92452 A12 1.86007 -0.00025 -0.00161 -0.00060 -0.00203 1.85804 A13 1.93086 0.00304 0.01767 0.00301 0.02235 1.95321 A14 1.91557 -0.00186 -0.01126 0.00124 -0.01034 1.90523 A15 1.92601 -0.00013 0.00143 -0.00303 -0.00199 1.92402 A16 1.91457 -0.00112 -0.01034 0.00314 -0.00767 1.90690 A17 1.92224 -0.00078 0.00054 -0.00436 -0.00405 1.91819 A18 1.85308 0.00070 0.00028 -0.00010 0.00042 1.85350 A19 1.96753 -0.00096 -0.00599 0.00005 -0.00369 1.96385 A20 1.91152 0.00091 0.00924 -0.00460 0.00352 1.91504 A21 1.90225 0.00211 -0.00206 0.01780 0.01555 1.91780 A22 1.90256 0.00010 0.00129 -0.00293 -0.00194 1.90063 A23 1.92176 -0.00181 -0.00083 -0.01027 -0.01207 1.90968 A24 1.85481 -0.00030 -0.00143 -0.00011 -0.00132 1.85350 A25 1.95654 -0.00138 -0.01773 0.01863 -0.00014 1.95641 A26 1.93472 -0.00408 -0.01150 -0.03332 -0.04520 1.88952 A27 1.92799 0.00475 0.01459 0.02077 0.03476 1.96274 A28 1.75540 0.00513 0.02909 -0.00429 0.02481 1.78020 A29 1.94781 -0.00067 -0.00184 0.02079 0.01851 1.96632 A30 1.93562 -0.00414 -0.01197 -0.02662 -0.03832 1.89729 A31 1.88582 -0.00229 -0.03210 0.04416 0.02045 1.90628 A32 1.90563 -0.00205 -0.05930 0.04227 -0.00503 1.90060 A33 1.86957 0.00879 0.05689 0.00098 0.06007 1.92964 A34 1.89307 -0.00269 -0.06128 0.04143 -0.00838 1.88469 A35 1.88581 0.01255 0.06885 0.01045 0.08069 1.96650 A36 2.01995 -0.01362 -0.00561 -0.12972 -0.14556 1.87439 A37 1.94139 -0.00129 -0.00293 -0.00261 -0.00551 1.93588 A38 1.95444 -0.00043 -0.00737 0.00641 -0.00096 1.95348 A39 1.92902 0.00145 0.00858 -0.00189 0.00664 1.93566 A40 1.87221 0.00086 0.00413 -0.00173 0.00247 1.87469 A41 1.88222 -0.00027 -0.00312 0.00139 -0.00174 1.88048 A42 1.88156 -0.00030 0.00083 -0.00170 -0.00095 1.88061 D1 -0.98602 -0.00183 -0.02589 0.05229 0.02749 -0.95854 D2 1.12939 -0.00181 -0.01613 0.03996 0.02486 1.15425 D3 -3.10801 -0.00345 -0.01741 0.02666 0.01005 -3.09796 D4 1.03550 0.00458 -0.00122 0.04912 0.04799 1.08349 D5 -3.13227 0.00460 0.00855 0.03679 0.04536 -3.08691 D6 -1.08649 0.00296 0.00727 0.02349 0.03055 -1.05593 D7 -3.13102 -0.00059 -0.00716 0.01051 0.00334 -3.12769 D8 -1.01560 -0.00057 0.00261 -0.00182 0.00070 -1.01490 D9 1.03018 -0.00221 0.00132 -0.01513 -0.01411 1.01607 D10 0.95607 0.00472 0.05649 -0.08379 -0.02426 0.93181 D11 3.01173 -0.00092 -0.03609 0.01394 -0.02553 2.98620 D12 -1.07182 -0.01328 -0.05356 -0.11871 -0.16974 -1.24156 D13 -1.18286 0.00962 0.06442 -0.04396 0.02275 -1.16011 D14 0.87280 0.00398 -0.02816 0.05377 0.02148 0.89428 D15 3.07243 -0.00838 -0.04563 -0.07888 -0.12273 2.94970 D16 3.08979 0.00804 0.05606 -0.03821 0.01978 3.10957 D17 -1.13773 0.00240 -0.03652 0.05952 0.01851 -1.11922 D18 1.06191 -0.00996 -0.05399 -0.07313 -0.12571 0.93620 D19 0.94558 -0.00000 -0.00681 0.00230 -0.00365 0.94193 D20 -1.16955 0.00065 0.00282 -0.00439 -0.00161 -1.17116 D21 3.07732 0.00098 0.00819 -0.00322 0.00512 3.08244 D22 -1.16649 -0.00023 -0.01245 0.01303 0.00112 -1.16537 D23 3.00157 0.00043 -0.00281 0.00634 0.00316 3.00473 D24 0.96526 0.00075 0.00256 0.00750 0.00989 0.97514 D25 3.08556 -0.00174 -0.01498 0.00688 -0.00724 3.07831 D26 0.97043 -0.00108 -0.00535 0.00019 -0.00520 0.96523 D27 -1.06589 -0.00076 0.00002 0.00135 0.00153 -1.06436 D28 -0.95601 0.00076 0.00964 -0.00133 0.00717 -0.94884 D29 1.16541 0.00088 0.01368 -0.00830 0.00471 1.17012 D30 -3.09534 0.00220 0.01595 -0.00100 0.01399 -3.08135 D31 1.15971 -0.00033 -0.00051 0.00423 0.00357 1.16328 D32 -3.00205 -0.00021 0.00354 -0.00275 0.00111 -3.00094 D33 -0.97962 0.00111 0.00580 0.00455 0.01039 -0.96923 D34 -3.08997 -0.00059 -0.00575 0.00341 -0.00270 -3.09267 D35 -0.96854 -0.00047 -0.00171 -0.00356 -0.00516 -0.97370 D36 1.05389 0.00085 0.00056 0.00374 0.00412 1.05801 D37 0.96939 0.00082 0.01917 -0.04361 -0.02546 0.94394 D38 -0.97683 -0.00226 0.00037 -0.02944 -0.02925 -1.00608 D39 -3.12958 0.00253 0.01396 0.01323 0.02698 -3.10260 D40 -1.15710 0.00023 0.01055 -0.03571 -0.02612 -1.18322 D41 -3.10333 -0.00285 -0.00825 -0.02155 -0.02991 -3.13324 D42 1.02711 0.00195 0.00534 0.02112 0.02632 1.05343 D43 3.09775 0.00156 0.01201 -0.02809 -0.01672 3.08103 D44 1.15152 -0.00152 -0.00679 -0.01392 -0.02051 1.13101 D45 -1.00123 0.00328 0.00680 0.02874 0.03572 -0.96551 D46 -0.93298 -0.00429 -0.05298 0.07440 0.01874 -0.91424 D47 -2.99669 0.00089 0.03736 -0.02307 0.01807 -2.97862 D48 1.08430 0.01131 0.05203 0.10380 0.15309 1.23739 D49 1.12331 -0.00675 -0.05932 0.04128 -0.02004 1.10327 D50 -0.94040 -0.00156 0.03102 -0.05619 -0.02070 -0.96110 D51 3.14059 0.00886 0.04568 0.07068 0.11432 -3.02828 D52 -3.10624 -0.00901 -0.05754 0.01692 -0.04276 3.13419 D53 1.11324 -0.00382 0.03280 -0.08055 -0.04343 1.06981 D54 -1.08896 0.00660 0.04746 0.04632 0.09159 -0.99736 D55 1.01078 -0.00187 0.00088 -0.02711 -0.02659 0.98419 D56 3.10551 -0.00196 -0.00071 -0.02675 -0.02788 3.07764 D57 -1.07955 -0.00164 0.00110 -0.02591 -0.02517 -1.10472 D58 -3.08325 -0.00060 -0.01297 0.02820 0.01568 -3.06757 D59 -0.98851 -0.00069 -0.01456 0.02856 0.01439 -0.97412 D60 1.10961 -0.00037 -0.01274 0.02940 0.01710 1.12671 D61 -1.14145 0.00289 0.01421 0.01945 0.03363 -1.10782 D62 0.95329 0.00280 0.01262 0.01981 0.03234 0.98562 D63 3.05140 0.00312 0.01443 0.02065 0.03505 3.08645 Item Value Threshold Converged? Maximum Force 0.096126 0.000450 NO RMS Force 0.009649 0.000300 NO Maximum Displacement 0.377177 0.001800 NO RMS Displacement 0.052850 0.001200 NO Predicted change in Energy=-1.527507D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009638 -0.027086 -0.031372 2 6 0 0.006426 -0.043412 1.499399 3 6 0 1.435404 -0.003919 2.064447 4 6 0 2.240348 1.182157 1.507121 5 6 0 2.257879 1.211507 -0.027854 6 6 0 0.797541 1.178921 -0.641177 7 1 0 0.887428 1.034118 -1.713344 8 17 0 -0.051253 2.634643 -0.393359 9 1 0 2.677869 0.259323 -0.386250 10 6 0 3.104555 2.360845 -0.581185 11 1 0 4.130496 2.312400 -0.195698 12 1 0 3.163845 2.335617 -1.676580 13 1 0 2.684919 3.329491 -0.291926 14 1 0 1.815146 2.124104 1.875740 15 1 0 3.272381 1.143461 1.883698 16 1 0 1.950248 -0.943176 1.810918 17 1 0 1.409025 0.044541 3.160711 18 1 0 -0.556758 0.822908 1.864760 19 1 0 -0.522207 -0.934325 1.863747 20 1 0 0.523299 -0.920671 -0.412265 21 1 0 -1.014287 -0.041257 -0.423767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530862 0.000000 3 C 2.534917 1.537146 0.000000 4 C 2.967373 2.548036 1.537961 0.000000 5 C 2.566849 2.996058 2.555670 1.535356 0.000000 6 C 1.564323 2.588828 3.020990 2.587835 1.584239 7 H 2.173867 3.501279 3.955945 3.496241 2.179559 8 Cl 2.686921 3.279914 3.900381 3.312549 2.736969 9 H 2.706922 3.283889 2.760241 2.151256 1.100679 10 C 3.947534 4.439334 3.921421 2.548957 1.531017 11 H 4.741484 5.042932 4.211545 2.783828 2.178723 12 H 4.270608 5.071086 4.738799 3.509881 2.191505 13 H 4.300189 4.664724 4.269122 2.836416 2.176684 14 H 3.394784 2.848022 2.169861 1.097243 2.156970 15 H 3.960198 3.496115 2.173392 1.099272 2.165151 16 H 2.828289 2.164501 1.100702 2.166447 2.849277 17 H 3.486088 2.176000 1.097651 2.172470 3.499901 18 H 2.153744 1.095982 2.166155 2.842669 3.413968 19 H 2.167353 1.098147 2.176735 3.498341 3.988938 20 H 1.098827 2.165918 2.794007 3.324784 2.775378 21 H 1.096629 2.177252 3.491932 3.977150 3.526079 6 7 8 9 10 6 C 0.000000 7 H 1.085628 0.000000 8 Cl 1.703230 2.277095 0.000000 9 H 2.108621 2.359484 3.618053 0.000000 10 C 2.592847 2.820929 3.173227 2.153244 0.000000 11 H 3.548495 3.801940 4.198802 2.522214 1.097043 12 H 2.830088 2.622466 3.474612 2.492413 1.097288 13 H 2.882555 3.243477 2.824844 3.071625 1.094550 14 H 2.874677 3.863969 2.982098 3.055863 2.784799 15 H 3.535688 4.317253 4.295947 2.507550 2.754240 16 H 3.441627 4.178480 4.654636 2.608253 4.239238 17 H 4.014359 5.000773 4.633838 3.773198 4.716129 18 H 2.870644 3.864338 2.938881 3.980890 4.664023 19 H 3.533014 4.319423 4.248983 4.089959 5.476243 20 H 2.129764 2.376256 3.601489 2.456671 4.178488 21 H 2.195181 2.536919 2.844081 3.704560 4.770716 11 12 13 14 15 11 H 0.000000 12 H 1.768605 0.000000 13 H 1.770149 1.770430 0.000000 14 H 3.112420 3.805615 2.628353 0.000000 15 H 2.535087 3.756141 3.139615 1.756491 0.000000 16 H 4.402132 4.938212 4.818442 3.070939 2.471313 17 H 4.880068 5.632744 4.933508 2.478037 2.512067 18 H 5.332394 5.354649 4.630629 2.705395 3.842580 19 H 6.035742 6.067406 5.754364 3.849331 4.326255 20 H 4.848868 4.378856 4.769796 4.021753 4.133950 21 H 5.662200 4.967480 5.006341 4.240544 5.010337 16 17 18 19 20 16 H 0.000000 17 H 1.757967 0.000000 18 H 3.067088 2.479848 0.000000 19 H 2.473035 2.523875 1.757573 0.000000 20 H 2.641824 3.805562 3.064545 2.504696 0.000000 21 H 3.820437 4.327618 2.488669 2.504483 1.771347 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955650 -1.071612 0.941892 2 6 0 -1.946085 -0.662996 -0.151547 3 6 0 -1.967037 0.861243 -0.349222 4 6 0 -0.560584 1.425247 -0.612109 5 6 0 0.445263 1.028609 0.477968 6 6 0 0.495326 -0.539106 0.700621 7 1 0 1.092779 -0.733004 1.586083 8 17 0 1.226897 -1.363604 -0.597839 9 1 0 0.062712 1.385165 1.446481 10 6 0 1.831126 1.635710 0.243818 11 1 0 1.772294 2.728556 0.168126 12 1 0 2.525016 1.400025 1.060525 13 1 0 2.270060 1.260096 -0.685854 14 1 0 -0.193252 1.066945 -1.581970 15 1 0 -0.605204 2.521062 -0.686928 16 1 0 -2.386394 1.336527 0.550662 17 1 0 -2.637178 1.127631 -1.176740 18 1 0 -1.662502 -1.151031 -1.091004 19 1 0 -2.951334 -1.028110 0.097635 20 1 0 -1.260207 -0.633988 1.902700 21 1 0 -0.938184 -2.161166 1.065025 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0231884 1.6529746 1.1361941 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.8993445603 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.90D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509388/Gau-16438.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.995918 0.008428 0.012211 -0.089040 Ang= 10.36 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.785313718 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0056 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 0.007019564 0.003882085 -0.008057308 2 6 0.002024356 0.001273955 0.000937016 3 6 -0.000013524 -0.000234203 0.000373319 4 6 -0.001304254 -0.000790717 0.000661681 5 6 -0.010694640 -0.002260568 -0.009641755 6 6 0.030186289 -0.049450922 0.014535614 7 1 0.000455023 -0.000779578 -0.005886274 8 17 -0.027792695 0.048749329 0.006780611 9 1 0.003355599 0.000100909 0.001256930 10 6 0.001006833 -0.000003483 -0.000484889 11 1 -0.000608324 -0.000658723 0.000357061 12 1 -0.000892052 -0.000408763 0.000267821 13 1 0.000204458 0.000486117 0.000073811 14 1 -0.000698776 0.000805751 0.000630975 15 1 -0.000569303 -0.000024503 -0.001141342 16 1 0.000014392 0.000291050 -0.000362151 17 1 -0.000256043 0.000138957 -0.000203829 18 1 -0.000651271 0.000934413 0.000875303 19 1 0.000345651 0.000271355 -0.001096429 20 1 -0.002171401 -0.002714743 0.000929034 21 1 0.001040116 0.000392282 -0.000805197 ------------------------------------------------------------------- Cartesian Forces: Max 0.049450922 RMS 0.010681297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056502148 RMS 0.005286723 Search for a local minimum. Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.57D-02 DEPred=-1.53D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 4.0363D+00 1.3286D+00 Trust test= 1.03D+00 RLast= 4.43D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00454 0.00503 0.00631 0.01792 Eigenvalues --- 0.01978 0.03262 0.03621 0.04021 0.04316 Eigenvalues --- 0.04755 0.04781 0.04891 0.05273 0.05399 Eigenvalues --- 0.05508 0.05549 0.05654 0.06273 0.06527 Eigenvalues --- 0.07549 0.08004 0.08151 0.08213 0.08292 Eigenvalues --- 0.08493 0.09728 0.09970 0.12123 0.13197 Eigenvalues --- 0.15601 0.15939 0.16005 0.16020 0.17203 Eigenvalues --- 0.18056 0.21932 0.26903 0.27015 0.27765 Eigenvalues --- 0.28454 0.29073 0.29133 0.31978 0.33634 Eigenvalues --- 0.33710 0.33727 0.33837 0.33942 0.33978 Eigenvalues --- 0.34002 0.34039 0.34078 0.34175 0.34389 Eigenvalues --- 0.34479 0.73218 RFO step: Lambda=-6.35432365D-03 EMin= 3.30691633D-03 Quartic linear search produced a step of 0.36338. Iteration 1 RMS(Cart)= 0.02912753 RMS(Int)= 0.00108301 Iteration 2 RMS(Cart)= 0.00111809 RMS(Int)= 0.00044201 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00044200 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89291 0.00063 -0.00065 0.00196 0.00124 2.89415 R2 2.95614 -0.00831 0.01582 -0.04744 -0.03138 2.92477 R3 2.07648 0.00087 0.00342 0.00097 0.00440 2.08088 R4 2.07233 -0.00069 0.00001 -0.00207 -0.00205 2.07028 R5 2.90479 -0.00198 0.00884 -0.00745 0.00104 2.90583 R6 2.07111 0.00137 -0.00141 0.00488 0.00347 2.07458 R7 2.07520 -0.00075 -0.00105 -0.00122 -0.00227 2.07293 R8 2.90632 -0.00158 0.00903 -0.00683 0.00196 2.90828 R9 2.08003 -0.00016 -0.00045 -0.00012 -0.00057 2.07946 R10 2.07426 -0.00019 0.00063 -0.00088 -0.00026 2.07400 R11 2.90140 0.00003 -0.00026 -0.00181 -0.00201 2.89939 R12 2.07349 0.00117 -0.00174 0.00441 0.00267 2.07616 R13 2.07732 -0.00092 -0.00146 -0.00164 -0.00310 2.07423 R14 2.99378 -0.01091 0.01657 -0.06182 -0.04490 2.94888 R15 2.07998 0.00078 0.00185 0.00201 0.00385 2.08384 R16 2.89320 -0.00068 0.00303 -0.00227 0.00075 2.89396 R17 2.05154 0.00595 0.00237 0.08483 0.08719 2.13873 R18 3.21864 0.05650 0.03445 0.07144 0.10589 3.32453 R19 2.07311 -0.00042 -0.00103 0.00000 -0.00102 2.07209 R20 2.07357 -0.00030 0.00139 -0.00200 -0.00061 2.07296 R21 2.06840 0.00037 -0.00189 0.00203 0.00015 2.06855 A1 1.98131 -0.00183 -0.00231 -0.00278 -0.00535 1.97596 A2 1.91657 -0.00061 -0.02361 0.00410 -0.01937 1.89720 A3 1.93446 0.00107 0.01340 -0.00526 0.00824 1.94270 A4 1.83006 0.00294 0.01974 0.01719 0.03722 1.86729 A5 1.91852 -0.00057 0.00014 -0.00256 -0.00266 1.91585 A6 1.87751 -0.00091 -0.00791 -0.00997 -0.01802 1.85949 A7 1.94480 0.00015 0.00152 0.00663 0.00760 1.95240 A8 1.90286 0.00072 -0.00188 0.00340 0.00147 1.90432 A9 1.91923 -0.00105 -0.00584 -0.00753 -0.01305 1.90618 A10 1.91224 -0.00064 -0.00055 -0.00776 -0.00790 1.90435 A11 1.92452 0.00071 0.00735 0.00258 0.00991 1.93443 A12 1.85804 0.00011 -0.00074 0.00246 0.00159 1.85963 A13 1.95321 -0.00258 0.00812 -0.01684 -0.00863 1.94458 A14 1.90523 0.00076 -0.00376 0.00937 0.00551 1.91074 A15 1.92402 0.00071 -0.00072 -0.00178 -0.00248 1.92154 A16 1.90690 0.00075 -0.00279 0.00473 0.00174 1.90863 A17 1.91819 0.00072 -0.00147 0.00270 0.00135 1.91954 A18 1.85350 -0.00022 0.00015 0.00304 0.00319 1.85670 A19 1.96385 0.00013 -0.00134 0.00338 0.00139 1.96524 A20 1.91504 -0.00036 0.00128 -0.00720 -0.00546 1.90958 A21 1.91780 0.00043 0.00565 0.00375 0.00932 1.92712 A22 1.90063 0.00032 -0.00070 0.00411 0.00350 1.90412 A23 1.90968 -0.00071 -0.00439 -0.00884 -0.01291 1.89677 A24 1.85350 0.00018 -0.00048 0.00488 0.00427 1.85777 A25 1.95641 -0.00098 -0.00005 -0.00277 -0.00298 1.95343 A26 1.88952 -0.00030 -0.01643 -0.00445 -0.02105 1.86846 A27 1.96274 0.00073 0.01263 -0.00492 0.00754 1.97028 A28 1.78020 0.00185 0.00901 0.01837 0.02780 1.80800 A29 1.96632 -0.00014 0.00673 0.00565 0.01176 1.97807 A30 1.89729 -0.00110 -0.01393 -0.01062 -0.02467 1.87263 A31 1.90628 0.00316 0.00743 0.04477 0.05120 1.95747 A32 1.90060 -0.00179 -0.00183 0.01649 0.01350 1.91410 A33 1.92964 0.00057 0.02183 -0.02205 -0.00279 1.92685 A34 1.88469 -0.00160 -0.00305 0.01552 0.01119 1.89588 A35 1.96650 -0.00048 0.02932 -0.03207 -0.00495 1.96156 A36 1.87439 -0.00007 -0.05289 -0.02150 -0.07338 1.80101 A37 1.93588 -0.00112 -0.00200 -0.00493 -0.00694 1.92894 A38 1.95348 -0.00110 -0.00035 -0.00525 -0.00561 1.94787 A39 1.93566 0.00088 0.00241 0.00268 0.00511 1.94076 A40 1.87469 0.00108 0.00090 0.00359 0.00446 1.87914 A41 1.88048 0.00018 -0.00063 0.00358 0.00296 1.88344 A42 1.88061 0.00015 -0.00035 0.00082 0.00048 1.88109 D1 -0.95854 -0.00069 0.00999 0.02950 0.03900 -0.91954 D2 1.15425 -0.00091 0.00903 0.02629 0.03496 1.18921 D3 -3.09796 -0.00096 0.00365 0.02695 0.03038 -3.06758 D4 1.08349 0.00145 0.01744 0.05214 0.06934 1.15283 D5 -3.08691 0.00123 0.01648 0.04893 0.06530 -3.02160 D6 -1.05593 0.00118 0.01110 0.04959 0.06072 -0.99521 D7 -3.12769 0.00061 0.00121 0.03914 0.04013 -3.08756 D8 -1.01490 0.00039 0.00026 0.03593 0.03609 -0.97881 D9 1.01607 0.00034 -0.00513 0.03660 0.03151 1.04759 D10 0.93181 0.00161 -0.00881 -0.04553 -0.05433 0.87748 D11 2.98620 0.00047 -0.00928 0.00810 -0.00069 2.98551 D12 -1.24156 -0.00037 -0.06168 -0.02101 -0.08307 -1.32463 D13 -1.16011 0.00145 0.00827 -0.06025 -0.05199 -1.21210 D14 0.89428 0.00030 0.00781 -0.00663 0.00165 0.89593 D15 2.94970 -0.00053 -0.04460 -0.03573 -0.08073 2.86897 D16 3.10957 0.00122 0.00719 -0.05654 -0.04951 3.06006 D17 -1.11922 0.00008 0.00673 -0.00292 0.00413 -1.11509 D18 0.93620 -0.00076 -0.04568 -0.03202 -0.07825 0.85795 D19 0.94193 0.00065 -0.00133 0.01054 0.00871 0.95064 D20 -1.17116 0.00086 -0.00058 0.00915 0.00841 -1.16275 D21 3.08244 0.00029 0.00186 0.00103 0.00274 3.08519 D22 -1.16537 0.00008 0.00041 0.00718 0.00727 -1.15810 D23 3.00473 0.00029 0.00115 0.00579 0.00697 3.01170 D24 0.97514 -0.00029 0.00359 -0.00234 0.00130 0.97645 D25 3.07831 -0.00009 -0.00263 0.00729 0.00428 3.08259 D26 0.96523 0.00012 -0.00189 0.00590 0.00397 0.96920 D27 -1.06436 -0.00045 0.00056 -0.00222 -0.00169 -1.06605 D28 -0.94884 -0.00026 0.00261 -0.01707 -0.01425 -0.96309 D29 1.17012 -0.00002 0.00171 -0.01463 -0.01271 1.15741 D30 -3.08135 0.00025 0.00508 -0.01074 -0.00532 -3.08667 D31 1.16328 -0.00047 0.00130 -0.01301 -0.01175 1.15152 D32 -3.00094 -0.00023 0.00040 -0.01057 -0.01021 -3.01116 D33 -0.96923 0.00004 0.00378 -0.00668 -0.00282 -0.97205 D34 -3.09267 0.00010 -0.00098 -0.00509 -0.00613 -3.09879 D35 -0.97370 0.00035 -0.00188 -0.00265 -0.00458 -0.97829 D36 1.05801 0.00061 0.00150 0.00124 0.00281 1.06082 D37 0.94394 0.00057 -0.00925 -0.01267 -0.02134 0.92260 D38 -1.00608 -0.00096 -0.01063 -0.03069 -0.04104 -1.04712 D39 -3.10260 0.00017 0.00980 -0.01140 -0.00125 -3.10385 D40 -1.18322 0.00072 -0.00949 -0.00865 -0.01778 -1.20101 D41 -3.13324 -0.00081 -0.01087 -0.02667 -0.03748 3.11246 D42 1.05343 0.00031 0.00956 -0.00738 0.00230 1.05573 D43 3.08103 0.00071 -0.00608 -0.01190 -0.01772 3.06331 D44 1.13101 -0.00082 -0.00745 -0.02992 -0.03742 1.09359 D45 -0.96551 0.00030 0.01298 -0.01063 0.00237 -0.96314 D46 -0.91424 -0.00171 0.00681 0.03624 0.04315 -0.87109 D47 -2.97862 -0.00042 0.00657 -0.01723 -0.01101 -2.98962 D48 1.23739 0.00100 0.05563 0.01835 0.07465 1.31205 D49 1.10327 -0.00146 -0.00728 0.04001 0.03270 1.13597 D50 -0.96110 -0.00017 -0.00752 -0.01346 -0.02146 -0.98256 D51 -3.02828 0.00124 0.04154 0.02212 0.06420 -2.96408 D52 3.13419 -0.00176 -0.01554 0.04058 0.02525 -3.12375 D53 1.06981 -0.00047 -0.01578 -0.01289 -0.02891 1.04091 D54 -0.99736 0.00094 0.03328 0.02269 0.05675 -0.94061 D55 0.98419 0.00026 -0.00966 0.01841 0.00858 0.99277 D56 3.07764 0.00013 -0.01013 0.01606 0.00578 3.08342 D57 -1.10472 0.00018 -0.00914 0.01539 0.00609 -1.09863 D58 -3.06757 -0.00059 0.00570 0.01521 0.02117 -3.04640 D59 -0.97412 -0.00072 0.00523 0.01286 0.01837 -0.95575 D60 1.12671 -0.00067 0.00621 0.01219 0.01868 1.14538 D61 -1.10782 0.00092 0.01222 0.03420 0.04630 -1.06152 D62 0.98562 0.00078 0.01175 0.03185 0.04350 1.02913 D63 3.08645 0.00084 0.01274 0.03118 0.04381 3.13026 Item Value Threshold Converged? Maximum Force 0.056502 0.000450 NO RMS Force 0.005287 0.000300 NO Maximum Displacement 0.151271 0.001800 NO RMS Displacement 0.029140 0.001200 NO Predicted change in Energy=-3.804820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001698 -0.021913 -0.026403 2 6 0 0.012680 -0.046298 1.504852 3 6 0 1.444588 -0.017679 2.064618 4 6 0 2.239926 1.178668 1.512620 5 6 0 2.261386 1.215240 -0.021086 6 6 0 0.824738 1.141343 -0.625799 7 1 0 0.910650 1.009658 -1.746591 8 17 0 -0.048568 2.660145 -0.465819 9 1 0 2.733839 0.278398 -0.360355 10 6 0 3.095007 2.373047 -0.577678 11 1 0 4.122143 2.324950 -0.196900 12 1 0 3.144424 2.345066 -1.673173 13 1 0 2.673024 3.340258 -0.286740 14 1 0 1.801379 2.113296 1.888375 15 1 0 3.274583 1.152005 1.878095 16 1 0 1.960961 -0.952512 1.799426 17 1 0 1.420099 0.022079 3.161140 18 1 0 -0.538668 0.824308 1.883356 19 1 0 -0.526155 -0.934573 1.856870 20 1 0 0.443250 -0.957868 -0.398622 21 1 0 -1.025644 0.012573 -0.414420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531516 0.000000 3 C 2.542465 1.537699 0.000000 4 C 2.972349 2.541894 1.538996 0.000000 5 C 2.579171 2.996105 2.556836 1.534292 0.000000 6 C 1.547720 2.570915 2.994309 2.564562 1.560479 7 H 2.203535 3.534583 3.983193 3.523917 2.200936 8 Cl 2.718219 3.348452 3.975345 3.368412 2.760693 9 H 2.772160 3.314985 2.762303 2.135994 1.102719 10 C 3.953393 4.437443 3.926981 2.554809 1.531416 11 H 4.747936 5.040483 4.215647 2.789116 2.173657 12 H 4.267613 5.062241 4.737413 3.511107 2.187613 13 H 4.304196 4.664333 4.279448 2.845653 2.180761 14 H 3.387709 2.830262 2.167814 1.098656 2.159665 15 H 3.967267 3.495032 2.179869 1.097633 2.153476 16 H 2.837551 2.168824 1.100400 2.168411 2.846694 17 H 3.490540 2.174579 1.097515 2.174266 3.501137 18 H 2.156758 1.097818 2.162198 2.825526 3.408817 19 H 2.157480 1.096947 2.183502 3.497927 3.989837 20 H 1.101153 2.153964 2.820317 3.383146 2.858418 21 H 1.095543 2.182931 3.499799 3.967015 3.522171 6 7 8 9 10 6 C 0.000000 7 H 1.131768 0.000000 8 Cl 1.759266 2.298822 0.000000 9 H 2.111824 2.404248 3.664100 0.000000 10 C 2.583317 2.827826 3.158639 2.136639 0.000000 11 H 3.529555 3.800687 4.192792 2.478404 1.096501 12 H 2.815472 2.603546 3.428145 2.482577 1.096966 13 H 2.892464 3.266317 2.810994 3.063349 1.094628 14 H 2.866982 3.901845 3.043612 3.048461 2.796848 15 H 3.503047 4.329757 4.337252 2.462976 2.748457 16 H 3.399551 4.186586 4.713898 2.603292 4.242172 17 H 3.993508 5.031965 4.719238 3.767298 4.723465 18 H 2.873194 3.912978 3.021443 4.005191 4.653910 19 H 3.506849 4.339283 4.306387 4.124917 5.475417 20 H 2.145654 2.430359 3.651906 2.603194 4.261323 21 H 2.177779 2.553056 2.822580 3.769257 4.751658 11 12 13 14 15 11 H 0.000000 12 H 1.770796 0.000000 13 H 1.771685 1.770542 0.000000 14 H 3.127158 3.813411 2.645057 0.000000 15 H 2.529776 3.748579 3.136374 1.759124 0.000000 16 H 4.404292 4.932904 4.825660 3.071247 2.482092 17 H 4.886787 5.633839 4.946515 2.477599 2.522309 18 H 5.320015 5.341046 4.621070 2.671579 3.827309 19 H 6.037313 6.057259 5.753607 3.835090 4.335881 20 H 4.934759 4.453111 4.843377 4.062871 4.201363 21 H 5.647488 4.941098 4.976941 4.208083 5.004586 16 17 18 19 20 16 H 0.000000 17 H 1.759722 0.000000 18 H 3.067943 2.472462 0.000000 19 H 2.487844 2.530653 1.759125 0.000000 20 H 2.671122 3.819219 3.057407 2.455104 0.000000 21 H 3.840874 4.332018 2.485123 2.511043 1.760584 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903579 -1.145181 0.912560 2 6 0 -1.918657 -0.768583 -0.170644 3 6 0 -2.034749 0.755150 -0.341762 4 6 0 -0.661639 1.396882 -0.608702 5 6 0 0.369774 1.054518 0.474362 6 6 0 0.480903 -0.484453 0.707413 7 1 0 1.128468 -0.666377 1.617612 8 17 0 1.362530 -1.295362 -0.581065 9 1 0 -0.027577 1.433391 1.430686 10 6 0 1.723429 1.732365 0.243327 11 1 0 1.602861 2.820469 0.181618 12 1 0 2.425495 1.520952 1.059257 13 1 0 2.182854 1.391075 -0.689765 14 1 0 -0.284340 1.059592 -1.583856 15 1 0 -0.755145 2.488664 -0.672477 16 1 0 -2.471961 1.194236 0.567596 17 1 0 -2.724792 0.991022 -1.161972 18 1 0 -1.608541 -1.214800 -1.124542 19 1 0 -2.892203 -1.208533 0.078244 20 1 0 -1.283149 -0.800835 1.887183 21 1 0 -0.787861 -2.231898 0.989183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0347265 1.6185057 1.1163475 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 480.5911966795 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.83D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509388/Gau-16438.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999487 -0.001412 0.004459 -0.031674 Ang= -3.67 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.789551810 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006227888 -0.000480160 -0.004035799 2 6 -0.000638772 0.002950325 0.001754785 3 6 0.000004718 0.000094404 -0.001173240 4 6 -0.001524103 0.001385800 0.002045920 5 6 -0.004848813 -0.004835187 -0.005835837 6 6 0.016905556 -0.026411656 -0.021861958 7 1 0.000015460 -0.001111332 0.021418925 8 17 -0.015800293 0.026816653 0.006265269 9 1 -0.000359454 -0.000354191 0.000010466 10 6 0.000032471 0.000885992 0.000313069 11 1 -0.000292784 -0.000446272 0.000150062 12 1 -0.000560292 -0.000266636 0.000217378 13 1 0.000309277 0.000140098 0.000029611 14 1 -0.000079411 0.000295018 0.000286093 15 1 -0.000184770 -0.000286743 0.000614550 16 1 -0.000009722 0.000035152 -0.000320530 17 1 -0.000055157 0.000061662 -0.000336155 18 1 -0.000312832 0.000080737 0.000378798 19 1 0.000511807 -0.000120758 0.000467471 20 1 0.000367291 0.000795218 -0.000577110 21 1 0.000291935 0.000771875 0.000188234 ------------------------------------------------------------------- Cartesian Forces: Max 0.026816653 RMS 0.007006874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031564748 RMS 0.003544196 Search for a local minimum. Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.24D-03 DEPred=-3.80D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 4.0363D+00 1.0181D+00 Trust test= 1.11D+00 RLast= 3.39D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00328 0.00444 0.00492 0.00578 0.01767 Eigenvalues --- 0.01932 0.03079 0.03389 0.03651 0.04045 Eigenvalues --- 0.04663 0.04771 0.04807 0.05103 0.05428 Eigenvalues --- 0.05511 0.05530 0.05629 0.06596 0.07333 Eigenvalues --- 0.08122 0.08178 0.08288 0.08354 0.08458 Eigenvalues --- 0.09082 0.10308 0.11811 0.12739 0.15817 Eigenvalues --- 0.15902 0.16004 0.16008 0.16368 0.17528 Eigenvalues --- 0.18751 0.21912 0.26757 0.26988 0.27796 Eigenvalues --- 0.28483 0.29069 0.29161 0.31984 0.33634 Eigenvalues --- 0.33710 0.33727 0.33838 0.33941 0.33978 Eigenvalues --- 0.34002 0.34042 0.34084 0.34178 0.34369 Eigenvalues --- 0.34474 0.44440 RFO step: Lambda=-9.00522344D-03 EMin= 3.28098378D-03 Quartic linear search produced a step of 0.09388. Iteration 1 RMS(Cart)= 0.02933892 RMS(Int)= 0.00169591 Iteration 2 RMS(Cart)= 0.00174104 RMS(Int)= 0.00020080 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00020075 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89415 0.00163 0.00012 0.00622 0.00632 2.90046 R2 2.92477 -0.00569 -0.00295 -0.02940 -0.03219 2.89258 R3 2.08088 -0.00033 0.00041 0.00380 0.00421 2.08509 R4 2.07028 -0.00031 -0.00019 -0.00273 -0.00292 2.06735 R5 2.90583 -0.00215 0.00010 -0.00186 -0.00194 2.90389 R6 2.07458 0.00035 0.00033 0.00360 0.00393 2.07850 R7 2.07293 -0.00000 -0.00021 -0.00195 -0.00217 2.07076 R8 2.90828 -0.00225 0.00018 -0.00052 -0.00048 2.90780 R9 2.07946 0.00004 -0.00005 -0.00045 -0.00050 2.07895 R10 2.07400 -0.00033 -0.00002 -0.00100 -0.00102 2.07298 R11 2.89939 0.00196 -0.00019 0.00523 0.00505 2.90444 R12 2.07616 0.00038 0.00025 0.00279 0.00304 2.07920 R13 2.07423 0.00004 -0.00029 -0.00278 -0.00307 2.07116 R14 2.94888 -0.00649 -0.00422 -0.04178 -0.04582 2.90306 R15 2.08384 0.00014 0.00036 0.00424 0.00460 2.08844 R16 2.89396 -0.00030 0.00007 0.00139 0.00147 2.89542 R17 2.13873 -0.02108 0.00819 -0.22323 -0.21504 1.92369 R18 3.32453 0.03156 0.00994 0.14534 0.15528 3.47982 R19 2.07209 -0.00020 -0.00010 -0.00144 -0.00154 2.07055 R20 2.07296 -0.00024 -0.00006 -0.00088 -0.00094 2.07203 R21 2.06855 0.00001 0.00001 -0.00054 -0.00053 2.06802 A1 1.97596 0.00021 -0.00050 -0.00796 -0.00856 1.96739 A2 1.89720 0.00126 -0.00182 -0.01515 -0.01693 1.88028 A3 1.94270 -0.00071 0.00077 0.00842 0.00922 1.95193 A4 1.86729 -0.00059 0.00349 0.03397 0.03765 1.90493 A5 1.91585 -0.00039 -0.00025 -0.00508 -0.00537 1.91048 A6 1.85949 0.00026 -0.00169 -0.01377 -0.01551 1.84398 A7 1.95240 -0.00097 0.00071 0.00069 0.00108 1.95348 A8 1.90432 0.00046 0.00014 0.00449 0.00462 1.90895 A9 1.90618 0.00063 -0.00122 -0.00794 -0.00895 1.89723 A10 1.90435 0.00052 -0.00074 -0.00478 -0.00532 1.89903 A11 1.93443 -0.00041 0.00093 0.00622 0.00715 1.94157 A12 1.85963 -0.00018 0.00015 0.00139 0.00150 1.86113 A13 1.94458 -0.00042 -0.00081 -0.00606 -0.00695 1.93763 A14 1.91074 0.00006 0.00052 0.00467 0.00516 1.91590 A15 1.92154 0.00013 -0.00023 -0.00322 -0.00339 1.91814 A16 1.90863 0.00009 0.00016 0.00133 0.00142 1.91005 A17 1.91954 0.00012 0.00013 0.00028 0.00049 1.92003 A18 1.85670 0.00005 0.00030 0.00352 0.00381 1.86051 A19 1.96524 -0.00091 0.00013 -0.00262 -0.00291 1.96233 A20 1.90958 0.00047 -0.00051 -0.00323 -0.00350 1.90608 A21 1.92712 -0.00040 0.00087 0.00553 0.00640 1.93352 A22 1.90412 0.00029 0.00033 0.00453 0.00493 1.90905 A23 1.89677 0.00078 -0.00121 -0.00677 -0.00778 1.88899 A24 1.85777 -0.00018 0.00040 0.00288 0.00322 1.86099 A25 1.95343 0.00030 -0.00028 -0.00424 -0.00456 1.94887 A26 1.86846 0.00068 -0.00198 -0.01809 -0.02020 1.84826 A27 1.97028 -0.00109 0.00071 0.00649 0.00716 1.97744 A28 1.80800 -0.00021 0.00261 0.02429 0.02712 1.83513 A29 1.97807 0.00023 0.00110 0.01248 0.01342 1.99149 A30 1.87263 0.00022 -0.00232 -0.02274 -0.02527 1.84736 A31 1.95747 0.00024 0.00481 0.03890 0.04343 2.00090 A32 1.91410 -0.00117 0.00127 0.00804 0.00813 1.92224 A33 1.92685 -0.00068 -0.00026 -0.01107 -0.01184 1.91502 A34 1.89588 -0.00078 0.00105 0.00936 0.00928 1.90516 A35 1.96156 -0.00007 -0.00046 0.00015 -0.00055 1.96101 A36 1.80101 0.00258 -0.00689 -0.05213 -0.05893 1.74208 A37 1.92894 -0.00069 -0.00065 -0.01068 -0.01136 1.91758 A38 1.94787 -0.00073 -0.00053 -0.00934 -0.00990 1.93797 A39 1.94076 0.00066 0.00048 0.00959 0.01010 1.95086 A40 1.87914 0.00064 0.00042 0.00658 0.00691 1.88605 A41 1.88344 0.00007 0.00028 0.00353 0.00384 1.88728 A42 1.88109 0.00009 0.00004 0.00092 0.00099 1.88208 D1 -0.91954 -0.00083 0.00366 0.02050 0.02394 -0.89560 D2 1.18921 -0.00049 0.00328 0.01797 0.02108 1.21029 D3 -3.06758 -0.00010 0.00285 0.01772 0.02045 -3.04713 D4 1.15283 -0.00059 0.00651 0.04790 0.05429 1.20712 D5 -3.02160 -0.00025 0.00613 0.04537 0.05143 -2.97017 D6 -0.99521 0.00014 0.00570 0.04512 0.05080 -0.94441 D7 -3.08756 0.00009 0.00377 0.02673 0.03043 -3.05713 D8 -0.97881 0.00043 0.00339 0.02420 0.02757 -0.95123 D9 1.04759 0.00081 0.00296 0.02395 0.02694 1.07452 D10 0.87748 0.00166 -0.00510 -0.03023 -0.03556 0.84192 D11 2.98551 0.00003 -0.00006 0.01274 0.01287 2.99839 D12 -1.32463 0.00210 -0.00780 -0.05133 -0.05910 -1.38373 D13 -1.21210 0.00037 -0.00488 -0.02938 -0.03450 -1.24660 D14 0.89593 -0.00126 0.00015 0.01360 0.01393 0.90986 D15 2.86897 0.00081 -0.00758 -0.05048 -0.05804 2.81093 D16 3.06006 0.00058 -0.00465 -0.02898 -0.03388 3.02618 D17 -1.11509 -0.00105 0.00039 0.01400 0.01455 -1.10054 D18 0.85795 0.00102 -0.00735 -0.05008 -0.05742 0.80053 D19 0.95064 0.00017 0.00082 0.01315 0.01373 0.96437 D20 -1.16275 0.00029 0.00079 0.01229 0.01302 -1.14973 D21 3.08519 0.00013 0.00026 0.00714 0.00734 3.09252 D22 -1.15810 -0.00014 0.00068 0.01030 0.01082 -1.14728 D23 3.01170 -0.00002 0.00065 0.00943 0.01011 3.02181 D24 0.97645 -0.00018 0.00012 0.00429 0.00443 0.98088 D25 3.08259 0.00001 0.00040 0.00786 0.00806 3.09065 D26 0.96920 0.00013 0.00037 0.00700 0.00735 0.97655 D27 -1.06605 -0.00003 -0.00016 0.00185 0.00167 -1.06438 D28 -0.96309 0.00002 -0.00134 -0.01344 -0.01466 -0.97775 D29 1.15741 0.00012 -0.00119 -0.01170 -0.01279 1.14462 D30 -3.08667 -0.00006 -0.00050 -0.00690 -0.00722 -3.09389 D31 1.15152 -0.00012 -0.00110 -0.01062 -0.01175 1.13978 D32 -3.01116 -0.00002 -0.00096 -0.00888 -0.00987 -3.02103 D33 -0.97205 -0.00020 -0.00027 -0.00408 -0.00430 -0.97636 D34 -3.09879 0.00006 -0.00058 -0.00543 -0.00602 -3.10481 D35 -0.97829 0.00016 -0.00043 -0.00369 -0.00414 -0.98243 D36 1.06082 -0.00002 0.00026 0.00111 0.00142 1.06224 D37 0.92260 0.00060 -0.00200 -0.01470 -0.01645 0.90615 D38 -1.04712 0.00031 -0.00385 -0.03122 -0.03496 -1.08208 D39 -3.10385 0.00023 -0.00012 0.00453 0.00452 -3.09933 D40 -1.20101 0.00040 -0.00167 -0.01205 -0.01353 -1.21454 D41 3.11246 0.00012 -0.00352 -0.02856 -0.03204 3.08042 D42 1.05573 0.00004 0.00022 0.00719 0.00744 1.06317 D43 3.06331 0.00004 -0.00166 -0.01422 -0.01575 3.04756 D44 1.09359 -0.00025 -0.00351 -0.03074 -0.03426 1.05933 D45 -0.96314 -0.00033 0.00022 0.00502 0.00522 -0.95792 D46 -0.87109 -0.00147 0.00405 0.02571 0.03003 -0.84106 D47 -2.98962 0.00037 -0.00103 -0.01580 -0.01701 -3.00663 D48 1.31205 -0.00225 0.00701 0.04172 0.04892 1.36097 D49 1.13597 -0.00066 0.00307 0.01614 0.01933 1.15531 D50 -0.98256 0.00119 -0.00201 -0.02536 -0.02770 -1.01026 D51 -2.96408 -0.00143 0.00603 0.03216 0.03823 -2.92585 D52 -3.12375 -0.00041 0.00237 0.00957 0.01225 -3.11149 D53 1.04091 0.00143 -0.00271 -0.03194 -0.03478 1.00612 D54 -0.94061 -0.00119 0.00533 0.02558 0.03115 -0.90946 D55 0.99277 0.00042 0.00081 0.00758 0.00834 1.00110 D56 3.08342 0.00028 0.00054 0.00257 0.00312 3.08654 D57 -1.09863 0.00035 0.00057 0.00395 0.00451 -1.09412 D58 -3.04640 0.00007 0.00199 0.01843 0.02050 -3.02590 D59 -0.95575 -0.00007 0.00172 0.01341 0.01529 -0.94047 D60 1.14538 0.00001 0.00175 0.01480 0.01667 1.16205 D61 -1.06152 0.00007 0.00435 0.04063 0.04484 -1.01668 D62 1.02913 -0.00007 0.00408 0.03562 0.03963 1.06876 D63 3.13026 0.00001 0.00411 0.03700 0.04101 -3.11191 Item Value Threshold Converged? Maximum Force 0.031565 0.000450 NO RMS Force 0.003544 0.000300 NO Maximum Displacement 0.224394 0.001800 NO RMS Displacement 0.030470 0.001200 NO Predicted change in Energy=-5.018843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001096 -0.022409 -0.034106 2 6 0 0.017928 -0.048053 1.500420 3 6 0 1.450142 -0.027750 2.056939 4 6 0 2.236193 1.178460 1.513885 5 6 0 2.263063 1.217526 -0.022349 6 6 0 0.850932 1.107664 -0.617186 7 1 0 0.920982 1.008048 -1.627847 8 17 0 -0.074870 2.696593 -0.521828 9 1 0 2.782567 0.295116 -0.339587 10 6 0 3.090370 2.378112 -0.584678 11 1 0 4.116576 2.322293 -0.204788 12 1 0 3.130594 2.338522 -1.679693 13 1 0 2.673955 3.349116 -0.299458 14 1 0 1.784142 2.106407 1.894862 15 1 0 3.271009 1.162616 1.874637 16 1 0 1.969725 -0.957468 1.781338 17 1 0 1.424386 0.003725 3.153158 18 1 0 -0.525028 0.827008 1.886738 19 1 0 -0.528988 -0.933323 1.843869 20 1 0 0.388860 -0.990827 -0.391246 21 1 0 -1.019498 0.048816 -0.427314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534858 0.000000 3 C 2.545307 1.536673 0.000000 4 C 2.973857 2.534801 1.538742 0.000000 5 C 2.581472 2.993518 2.556363 1.536966 0.000000 6 C 1.530686 2.552221 2.966338 2.542720 1.536234 7 H 2.109996 3.422998 3.864005 3.410176 2.103018 8 Cl 2.763383 3.410451 4.049413 3.433638 2.811236 9 H 2.818319 3.338656 2.760966 2.124660 1.105154 10 C 3.952569 4.435518 3.931496 2.563738 1.532191 11 H 4.741517 5.032414 4.212836 2.792496 2.165480 12 H 4.253168 5.049510 4.731340 3.513494 2.180832 13 H 4.312017 4.672771 4.295759 2.862096 2.188445 14 H 3.382285 2.813680 2.166206 1.100263 2.166835 15 H 3.969163 3.491174 2.183062 1.096010 2.148843 16 H 2.838011 2.171512 1.100135 2.169038 2.840763 17 H 3.491609 2.170794 1.096974 2.173994 3.501506 18 H 2.164637 1.099897 2.158906 2.808358 3.401554 19 H 2.152957 1.095800 2.186874 3.494960 3.988042 20 H 1.103380 2.145883 2.836802 3.427531 2.919854 21 H 1.093997 2.191300 3.503783 3.955234 3.507861 6 7 8 9 10 6 C 0.000000 7 H 1.017972 0.000000 8 Cl 1.841439 2.250819 0.000000 9 H 2.113885 2.373475 3.737011 0.000000 10 C 2.574914 2.769752 3.181844 2.119832 0.000000 11 H 3.508537 3.736865 4.220052 2.430473 1.095687 12 H 2.800142 2.579774 3.426933 2.468302 1.096469 13 H 2.906625 3.212184 2.833950 3.056194 1.094349 14 H 2.859852 3.789580 3.105582 3.044732 2.815702 15 H 3.474043 4.220653 4.392156 2.427740 2.749235 16 H 3.356990 4.072549 4.778818 2.593839 4.240280 17 H 3.970267 4.911221 4.796335 3.758834 4.731241 18 H 2.870830 3.804737 3.082074 4.022389 4.645958 19 H 3.482326 4.233692 4.356493 4.152462 5.473865 20 H 2.160607 2.409945 3.718758 2.717747 4.322652 21 H 2.157711 2.475251 2.812823 3.811045 4.726670 11 12 13 14 15 11 H 0.000000 12 H 1.774195 0.000000 13 H 1.773269 1.770556 0.000000 14 H 3.145694 3.826782 2.674160 0.000000 15 H 2.526627 3.746429 3.140692 1.761228 0.000000 16 H 4.394371 4.918323 4.834492 3.071589 2.489337 17 H 4.888706 5.631951 4.967254 2.476692 2.527382 18 H 5.306114 5.326131 4.623199 2.639923 3.810862 19 H 6.031360 6.042599 5.761248 3.820095 4.339802 20 H 4.990731 4.501307 4.905627 4.094625 4.251861 21 H 5.621163 4.902497 4.954787 4.181696 4.994795 16 17 18 19 20 16 H 0.000000 17 H 1.761584 0.000000 18 H 3.069081 2.466136 0.000000 19 H 2.499613 2.531396 1.760858 0.000000 20 H 2.687074 3.824166 3.054329 2.416917 0.000000 21 H 3.850482 4.335249 2.490968 2.522592 1.750895 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847873 -1.189494 0.910271 2 6 0 -1.878126 -0.872985 -0.182519 3 6 0 -2.088432 0.639760 -0.352042 4 6 0 -0.753924 1.355225 -0.625764 5 6 0 0.292000 1.083924 0.467260 6 6 0 0.462911 -0.420392 0.727720 7 1 0 1.062893 -0.552851 1.539350 8 17 0 1.491219 -1.241869 -0.560169 9 1 0 -0.133851 1.492207 1.401777 10 6 0 1.609352 1.834134 0.245051 11 1 0 1.418728 2.911391 0.184151 12 1 0 2.306757 1.658550 1.072723 13 1 0 2.102739 1.522687 -0.680784 14 1 0 -0.359344 1.025693 -1.598541 15 1 0 -0.901298 2.438881 -0.697925 16 1 0 -2.547203 1.055923 0.557153 17 1 0 -2.791240 0.829412 -1.172678 18 1 0 -1.535459 -1.292792 -1.139658 19 1 0 -2.818201 -1.379435 0.063540 20 1 0 -1.294478 -0.917877 1.881979 21 1 0 -0.636212 -2.261048 0.971919 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0288393 1.5843961 1.0962845 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 478.3635973157 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.72D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509388/Gau-16438.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999507 0.004095 0.005709 -0.030585 Ang= 3.60 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.787640114 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0056 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 0.002890449 -0.003393920 0.004683376 2 6 -0.003612664 0.003188654 0.000852903 3 6 -0.000002961 0.000513171 -0.001740250 4 6 -0.000836564 0.003235299 0.001534317 5 6 0.001567528 -0.003878930 0.004018576 6 6 -0.002423511 0.003678214 0.044158796 7 1 0.005751206 -0.009705044 -0.059950867 8 17 -0.002478013 0.004384094 0.006347559 9 1 -0.004126073 -0.001067512 -0.001524132 10 6 -0.001266814 0.000824492 0.000714263 11 1 0.000333956 0.000123438 -0.000375271 12 1 0.000262021 0.000323205 -0.000091645 13 1 -0.000112332 -0.000194491 0.000238773 14 1 0.000492827 -0.000342732 -0.000515627 15 1 0.000423234 -0.000446782 0.001979959 16 1 -0.000044624 -0.000232426 -0.000178725 17 1 0.000263957 -0.000133128 -0.000085289 18 1 0.000138245 -0.000914828 -0.000637363 19 1 0.000528421 -0.000541365 0.001818167 20 1 0.003175684 0.003669811 -0.002314506 21 1 -0.000923973 0.000910779 0.001066987 ------------------------------------------------------------------- Cartesian Forces: Max 0.059950867 RMS 0.009708825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060865665 RMS 0.005610793 Search for a local minimum. Step number 9 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 1.91D-03 DEPred=-5.02D-03 R=-3.81D-01 Trust test=-3.81D-01 RLast= 3.62D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00438 0.00500 0.00589 0.01781 Eigenvalues --- 0.01941 0.03118 0.03623 0.04069 0.04328 Eigenvalues --- 0.04727 0.04784 0.04801 0.05157 0.05430 Eigenvalues --- 0.05496 0.05605 0.05657 0.06601 0.07415 Eigenvalues --- 0.08051 0.08184 0.08255 0.08445 0.08861 Eigenvalues --- 0.09518 0.10824 0.12116 0.13605 0.15876 Eigenvalues --- 0.15952 0.16004 0.16047 0.17747 0.18115 Eigenvalues --- 0.21636 0.26002 0.26960 0.27798 0.28111 Eigenvalues --- 0.29044 0.29140 0.30486 0.33104 0.33643 Eigenvalues --- 0.33711 0.33727 0.33840 0.33946 0.33990 Eigenvalues --- 0.34002 0.34052 0.34103 0.34186 0.34457 Eigenvalues --- 0.34752 0.42126 RFO step: Lambda=-2.63826039D-03 EMin= 3.29184440D-03 Quartic linear search produced a step of -0.56460. Iteration 1 RMS(Cart)= 0.02606959 RMS(Int)= 0.00044582 Iteration 2 RMS(Cart)= 0.00043654 RMS(Int)= 0.00010539 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00010539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90046 0.00100 -0.00357 0.00865 0.00510 2.90556 R2 2.89258 -0.00051 0.01817 -0.01180 0.00633 2.89891 R3 2.08509 -0.00135 -0.00238 -0.00137 -0.00375 2.08134 R4 2.06735 0.00054 0.00165 -0.00011 0.00154 2.06889 R5 2.90389 -0.00113 0.00109 -0.00229 -0.00115 2.90274 R6 2.07850 -0.00102 -0.00222 -0.00091 -0.00313 2.07538 R7 2.07076 0.00074 0.00122 0.00097 0.00220 2.07296 R8 2.90780 -0.00175 0.00027 -0.00341 -0.00310 2.90470 R9 2.07895 0.00022 0.00028 0.00030 0.00058 2.07954 R10 2.07298 -0.00010 0.00058 -0.00079 -0.00022 2.07276 R11 2.90444 0.00185 -0.00285 0.00945 0.00658 2.91103 R12 2.07920 -0.00067 -0.00171 -0.00066 -0.00238 2.07682 R13 2.07116 0.00106 0.00173 0.00110 0.00283 2.07399 R14 2.90306 -0.00015 0.02587 -0.01671 0.00911 2.91217 R15 2.08844 -0.00061 -0.00260 0.00056 -0.00204 2.08640 R16 2.89542 0.00021 -0.00083 0.00313 0.00230 2.89773 R17 1.92369 0.06087 0.12141 0.02433 0.14574 2.06943 R18 3.47982 0.00536 -0.08767 0.07585 -0.01182 3.46799 R19 2.07055 0.00018 0.00087 -0.00020 0.00067 2.07121 R20 2.07203 0.00009 0.00053 -0.00034 0.00020 2.07222 R21 2.06802 -0.00007 0.00030 -0.00111 -0.00082 2.06720 A1 1.96739 0.00269 0.00483 0.00587 0.01082 1.97821 A2 1.88028 0.00279 0.00956 0.01167 0.02130 1.90157 A3 1.95193 -0.00263 -0.00521 -0.01025 -0.01544 1.93649 A4 1.90493 -0.00436 -0.02125 -0.00153 -0.02300 1.88193 A5 1.91048 -0.00002 0.00303 -0.00732 -0.00431 1.90617 A6 1.84398 0.00139 0.00875 0.00182 0.01058 1.85457 A7 1.95348 -0.00156 -0.00061 -0.00386 -0.00435 1.94913 A8 1.90895 -0.00029 -0.00261 0.00285 0.00025 1.90919 A9 1.89723 0.00211 0.00506 0.00429 0.00921 1.90644 A10 1.89903 0.00153 0.00300 0.00585 0.00879 1.90782 A11 1.94157 -0.00139 -0.00403 -0.00869 -0.01269 1.92888 A12 1.86113 -0.00034 -0.00085 -0.00012 -0.00095 1.86018 A13 1.93763 0.00159 0.00392 0.00274 0.00670 1.94432 A14 1.91590 -0.00064 -0.00291 -0.00234 -0.00526 1.91064 A15 1.91814 -0.00029 0.00192 0.00037 0.00226 1.92040 A16 1.91005 -0.00059 -0.00080 -0.00338 -0.00414 1.90592 A17 1.92003 -0.00036 -0.00028 0.00163 0.00128 1.92132 A18 1.86051 0.00022 -0.00215 0.00085 -0.00129 1.85922 A19 1.96233 -0.00154 0.00164 -0.00914 -0.00732 1.95501 A20 1.90608 0.00123 0.00197 0.00499 0.00689 1.91297 A21 1.93352 -0.00104 -0.00361 -0.00567 -0.00928 1.92424 A22 1.90905 -0.00010 -0.00278 0.00347 0.00064 1.90969 A23 1.88899 0.00190 0.00439 0.00635 0.01064 1.89964 A24 1.86099 -0.00039 -0.00182 0.00059 -0.00122 1.85977 A25 1.94887 0.00224 0.00257 0.00396 0.00658 1.95545 A26 1.84826 0.00124 0.01140 -0.00123 0.01026 1.85852 A27 1.97744 -0.00251 -0.00404 -0.00393 -0.00793 1.96950 A28 1.83513 -0.00228 -0.01531 -0.00339 -0.01879 1.81634 A29 1.99149 -0.00039 -0.00758 0.00721 -0.00032 1.99117 A30 1.84736 0.00182 0.01427 -0.00387 0.01050 1.85786 A31 2.00090 -0.00356 -0.02452 0.00531 -0.01922 1.98168 A32 1.92224 0.00077 -0.00459 0.00396 -0.00003 1.92221 A33 1.91502 -0.00011 0.00668 -0.01993 -0.01338 1.90164 A34 1.90516 0.00149 -0.00524 0.00947 0.00470 1.90986 A35 1.96101 -0.00069 0.00031 -0.00614 -0.00625 1.95476 A36 1.74208 0.00308 0.03327 0.00816 0.04147 1.78355 A37 1.91758 0.00051 0.00641 -0.00407 0.00236 1.91994 A38 1.93797 0.00059 0.00559 -0.00373 0.00187 1.93985 A39 1.95086 -0.00060 -0.00570 0.00441 -0.00131 1.94955 A40 1.88605 -0.00052 -0.00390 0.00127 -0.00259 1.88346 A41 1.88728 0.00001 -0.00217 0.00170 -0.00048 1.88679 A42 1.88208 -0.00001 -0.00056 0.00056 -0.00001 1.88207 D1 -0.89560 -0.00042 -0.01352 0.01417 0.00067 -0.89493 D2 1.21029 0.00030 -0.01190 0.02096 0.00907 1.21936 D3 -3.04713 0.00091 -0.01154 0.02476 0.01323 -3.03390 D4 1.20712 -0.00232 -0.03065 0.02376 -0.00680 1.20033 D5 -2.97017 -0.00160 -0.02904 0.03054 0.00160 -2.96857 D6 -0.94441 -0.00099 -0.02868 0.03434 0.00577 -0.93865 D7 -3.05713 -0.00041 -0.01718 0.02732 0.01012 -3.04700 D8 -0.95123 0.00031 -0.01557 0.03411 0.01852 -0.93272 D9 1.07452 0.00092 -0.01521 0.03791 0.02269 1.09721 D10 0.84192 0.00040 0.02008 -0.01476 0.00547 0.84739 D11 2.99839 0.00034 -0.00727 0.00491 -0.00244 2.99594 D12 -1.38373 0.00430 0.03337 0.00635 0.03953 -1.34420 D13 -1.24660 -0.00186 0.01948 -0.03214 -0.01240 -1.25901 D14 0.90986 -0.00192 -0.00787 -0.01247 -0.02032 0.88955 D15 2.81093 0.00204 0.03277 -0.01103 0.02166 2.83259 D16 3.02618 -0.00109 0.01913 -0.02945 -0.01014 3.01604 D17 -1.10054 -0.00115 -0.00822 -0.00978 -0.01805 -1.11859 D18 0.80053 0.00281 0.03242 -0.00834 0.02392 0.82445 D19 0.96437 -0.00064 -0.00775 0.00095 -0.00671 0.95765 D20 -1.14973 -0.00051 -0.00735 0.00496 -0.00237 -1.15210 D21 3.09252 -0.00023 -0.00414 0.00508 0.00097 3.09349 D22 -1.14728 -0.00031 -0.00611 -0.00410 -0.01016 -1.15743 D23 3.02181 -0.00017 -0.00571 -0.00009 -0.00581 3.01600 D24 0.98088 0.00010 -0.00250 0.00004 -0.00247 0.97841 D25 3.09065 -0.00002 -0.00455 -0.00247 -0.00692 3.08373 D26 0.97655 0.00012 -0.00415 0.00155 -0.00257 0.97398 D27 -1.06438 0.00039 -0.00094 0.00167 0.00077 -1.06361 D28 -0.97775 0.00049 0.00828 -0.00883 -0.00054 -0.97829 D29 1.14462 0.00019 0.00722 -0.00700 0.00020 1.14483 D30 -3.09389 -0.00015 0.00408 -0.00660 -0.00259 -3.09647 D31 1.13978 0.00032 0.00663 -0.01223 -0.00556 1.13422 D32 -3.02103 0.00002 0.00557 -0.01041 -0.00482 -3.02584 D33 -0.97636 -0.00031 0.00243 -0.01000 -0.00761 -0.98396 D34 -3.10481 0.00003 0.00340 -0.01223 -0.00880 -3.11361 D35 -0.98243 -0.00026 0.00234 -0.01041 -0.00806 -0.99049 D36 1.06224 -0.00060 -0.00080 -0.01001 -0.01085 1.05139 D37 0.90615 0.00065 0.00929 0.00399 0.01323 0.91938 D38 -1.08208 0.00156 0.01974 0.00675 0.02646 -1.05562 D39 -3.09933 -0.00010 -0.00255 0.01422 0.01166 -3.08767 D40 -1.21454 0.00018 0.00764 0.00131 0.00892 -1.20562 D41 3.08042 0.00109 0.01809 0.00408 0.02215 3.10256 D42 1.06317 -0.00056 -0.00420 0.01155 0.00734 1.07051 D43 3.04756 -0.00035 0.00889 -0.00474 0.00412 3.05168 D44 1.05933 0.00056 0.01934 -0.00197 0.01735 1.07667 D45 -0.95792 -0.00109 -0.00295 0.00550 0.00254 -0.95538 D46 -0.84106 -0.00033 -0.01695 0.00519 -0.01193 -0.85299 D47 -3.00663 0.00008 0.00960 -0.01138 -0.00167 -3.00830 D48 1.36097 -0.00409 -0.02762 -0.02331 -0.05097 1.30999 D49 1.15531 0.00093 -0.01092 0.00374 -0.00729 1.14801 D50 -1.01026 0.00134 0.01564 -0.01283 0.00297 -1.00730 D51 -2.92585 -0.00283 -0.02158 -0.02476 -0.04634 -2.97219 D52 -3.11149 0.00151 -0.00692 0.00064 -0.00645 -3.11794 D53 1.00612 0.00191 0.01964 -0.01593 0.00381 1.00993 D54 -0.90946 -0.00226 -0.01759 -0.02785 -0.04550 -0.95496 D55 1.00110 0.00032 -0.00471 0.05695 0.05226 1.05337 D56 3.08654 0.00038 -0.00176 0.05353 0.05176 3.13830 D57 -1.09412 0.00035 -0.00255 0.05468 0.05214 -1.04198 D58 -3.02590 0.00085 -0.01157 0.06562 0.05402 -2.97188 D59 -0.94047 0.00090 -0.00863 0.06221 0.05351 -0.88695 D60 1.16205 0.00088 -0.00941 0.06336 0.05390 1.21595 D61 -1.01668 -0.00099 -0.02532 0.06285 0.03760 -0.97908 D62 1.06876 -0.00093 -0.02237 0.05944 0.03709 1.10585 D63 -3.11191 -0.00095 -0.02316 0.06059 0.03748 -3.07443 Item Value Threshold Converged? Maximum Force 0.060866 0.000450 NO RMS Force 0.005611 0.000300 NO Maximum Displacement 0.162909 0.001800 NO RMS Displacement 0.026069 0.001200 NO Predicted change in Energy=-3.632771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005704 -0.024339 -0.033945 2 6 0 0.015813 -0.050609 1.503356 3 6 0 1.446184 -0.013450 2.062058 4 6 0 2.229175 1.192802 1.519319 5 6 0 2.258938 1.216365 -0.020662 6 6 0 0.846373 1.113052 -0.627986 7 1 0 0.924482 0.996495 -1.714055 8 17 0 -0.085283 2.686563 -0.473139 9 1 0 2.756698 0.283595 -0.338719 10 6 0 3.098741 2.369912 -0.582274 11 1 0 4.135946 2.280062 -0.239584 12 1 0 3.103589 2.358369 -1.678775 13 1 0 2.717029 3.342814 -0.259149 14 1 0 1.776891 2.123197 1.890283 15 1 0 3.260773 1.175636 1.893536 16 1 0 1.971920 -0.940002 1.786231 17 1 0 1.420719 0.016330 3.158217 18 1 0 -0.546220 0.811657 1.886437 19 1 0 -0.510275 -0.947495 1.852861 20 1 0 0.412057 -0.976203 -0.410653 21 1 0 -1.017311 0.045442 -0.417591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537559 0.000000 3 C 2.543291 1.536063 0.000000 4 C 2.972858 2.538758 1.537103 0.000000 5 C 2.572273 2.993236 2.551615 1.540449 0.000000 6 C 1.534036 2.566428 2.977434 2.555273 1.541056 7 H 2.170029 3.503404 3.943500 3.492201 2.167186 8 Cl 2.747756 3.377700 4.007828 3.399695 2.803852 9 H 2.784902 3.319244 2.751257 2.134770 1.104077 10 C 3.949681 4.439957 3.924774 2.560943 1.533410 11 H 4.734073 5.044339 4.218125 2.812766 2.168533 12 H 4.240242 5.046135 4.729307 3.514392 2.183333 13 H 4.328940 4.681699 4.274057 2.832579 2.188266 14 H 3.384031 2.824277 2.168902 1.099004 2.169429 15 H 3.968703 3.490800 2.176020 1.097510 2.160900 16 H 2.831517 2.167347 1.100445 2.164780 2.827926 17 H 3.491966 2.171821 1.096859 2.173402 3.499710 18 H 2.165958 1.098241 2.163635 2.825397 3.416098 19 H 2.162981 1.096963 2.178058 3.492379 3.982577 20 H 1.101398 2.162675 2.847914 3.425097 2.893167 21 H 1.094812 2.183257 3.495846 3.950662 3.501774 6 7 8 9 10 6 C 0.000000 7 H 1.095095 0.000000 8 Cl 1.835184 2.327193 0.000000 9 H 2.102621 2.399332 3.724135 0.000000 10 C 2.579719 2.809734 3.201592 2.128152 0.000000 11 H 3.511988 3.759669 4.247183 2.428586 1.096040 12 H 2.783881 2.569913 3.424934 2.494147 1.096572 13 H 2.933809 3.291685 2.886072 3.060511 1.093917 14 H 2.868438 3.871345 3.061182 3.051656 2.814551 15 H 3.491607 4.301751 4.368082 2.456174 2.753577 16 H 3.363083 4.135112 4.742237 2.574583 4.223159 17 H 3.983467 4.994598 4.752361 3.752976 4.727196 18 H 2.890065 3.893670 3.048825 4.017392 4.669950 19 H 3.498706 4.308192 4.335582 4.122101 5.473579 20 H 2.144959 2.419293 3.696905 2.662632 4.294672 21 H 2.158095 2.521087 2.801300 3.782338 4.729922 11 12 13 14 15 11 H 0.000000 12 H 1.772897 0.000000 13 H 1.772894 1.770282 0.000000 14 H 3.182150 3.814919 2.644122 0.000000 15 H 2.556538 3.766294 3.102639 1.760621 0.000000 16 H 4.376728 4.915912 4.804298 3.071164 2.479634 17 H 4.903264 5.631491 4.942096 2.484634 2.515792 18 H 5.347790 5.331431 4.653933 2.667770 3.824360 19 H 6.031817 6.038311 5.769128 3.829057 4.327834 20 H 4.949735 4.468987 4.897935 4.094308 4.249104 21 H 5.619721 4.891015 4.984282 4.177429 4.992059 16 17 18 19 20 16 H 0.000000 17 H 1.760892 0.000000 18 H 3.069101 2.473625 0.000000 19 H 2.483100 2.522232 1.759839 0.000000 20 H 2.694584 3.839187 3.064532 2.444384 0.000000 21 H 3.842321 4.327961 2.473369 2.529419 1.756957 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870052 -1.153978 0.929126 2 6 0 -1.896763 -0.824771 -0.167038 3 6 0 -2.056059 0.690969 -0.358465 4 6 0 -0.703974 1.366007 -0.639307 5 6 0 0.327487 1.075186 0.467262 6 6 0 0.471674 -0.434474 0.741105 7 1 0 1.107162 -0.586169 1.619955 8 17 0 1.424280 -1.284392 -0.577259 9 1 0 -0.095634 1.478625 1.403847 10 6 0 1.659856 1.800887 0.244783 11 1 0 1.498379 2.884855 0.229252 12 1 0 2.371149 1.577310 1.048864 13 1 0 2.124088 1.512730 -0.702904 14 1 0 -0.311618 1.018004 -1.605103 15 1 0 -0.832739 2.452389 -0.727174 16 1 0 -2.498742 1.130666 0.547999 17 1 0 -2.756142 0.894648 -1.177915 18 1 0 -1.576839 -1.278838 -1.114459 19 1 0 -2.859593 -1.283071 0.090348 20 1 0 -1.280384 -0.852483 1.905755 21 1 0 -0.694864 -2.232958 0.990139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0088658 1.5995668 1.1067165 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 478.3567061272 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.78D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/509388/Gau-16438.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999855 0.005609 0.002606 -0.015881 Ang= 1.95 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999885 0.001490 -0.003050 0.014753 Ang= 1.73 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.792764309 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0058 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 0.001038126 -0.001899621 0.001426226 2 6 -0.000599334 0.001478985 -0.000455511 3 6 -0.000058764 0.000243684 -0.000621738 4 6 -0.000971269 0.001069738 -0.000210016 5 6 0.001159516 -0.002278641 0.001041107 6 6 0.001887517 -0.002798929 -0.004442100 7 1 0.000613057 -0.001296408 0.001258492 8 17 -0.001625455 0.005044653 0.003106317 9 1 -0.001987378 -0.000724394 -0.000537165 10 6 -0.000985676 -0.000348756 0.000038460 11 1 -0.000033200 0.000192132 -0.000033945 12 1 0.000182981 0.000191606 -0.000053572 13 1 -0.000515223 0.000134801 0.000189080 14 1 -0.000017521 -0.000029873 -0.000422209 15 1 -0.000014576 0.000024199 0.000162910 16 1 -0.000068565 -0.000105076 0.000058616 17 1 0.000104991 -0.000056234 0.000128790 18 1 0.000220206 -0.000038370 -0.000456540 19 1 0.000055796 0.000027521 0.000089645 20 1 0.001756141 0.001343751 -0.000351801 21 1 -0.000141372 -0.000174767 0.000084954 ------------------------------------------------------------------- Cartesian Forces: Max 0.005044653 RMS 0.001285282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005413194 RMS 0.000795554 Search for a local minimum. Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 8 10 DE= -3.21D-03 DEPred=-3.63D-03 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 2.0182D+00 9.7655D-01 Trust test= 8.84D-01 RLast= 3.26D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00440 0.00508 0.00601 0.01815 Eigenvalues --- 0.01891 0.03185 0.03637 0.04061 0.04428 Eigenvalues --- 0.04723 0.04789 0.04795 0.05173 0.05426 Eigenvalues --- 0.05492 0.05594 0.05667 0.06610 0.07404 Eigenvalues --- 0.08115 0.08162 0.08217 0.08481 0.08752 Eigenvalues --- 0.09442 0.10634 0.12128 0.13567 0.15767 Eigenvalues --- 0.15974 0.15998 0.16043 0.17741 0.18190 Eigenvalues --- 0.20769 0.24019 0.26970 0.27724 0.28000 Eigenvalues --- 0.28873 0.29133 0.29331 0.31858 0.33634 Eigenvalues --- 0.33710 0.33727 0.33838 0.33944 0.33981 Eigenvalues --- 0.34003 0.34016 0.34089 0.34180 0.34430 Eigenvalues --- 0.34514 0.40073 RFO step: Lambda=-8.11314194D-04 EMin= 3.30924141D-03 Quartic linear search produced a step of 0.07293. Iteration 1 RMS(Cart)= 0.02543502 RMS(Int)= 0.00043257 Iteration 2 RMS(Cart)= 0.00047367 RMS(Int)= 0.00006237 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90556 -0.00094 0.00083 -0.00306 -0.00222 2.90335 R2 2.89891 -0.00088 -0.00189 0.00351 0.00157 2.90048 R3 2.08134 -0.00039 0.00003 -0.00183 -0.00180 2.07954 R4 2.06889 0.00009 -0.00010 0.00087 0.00076 2.06966 R5 2.90274 -0.00084 -0.00023 0.00283 0.00265 2.90538 R6 2.07538 -0.00030 0.00006 -0.00167 -0.00161 2.07376 R7 2.07296 -0.00002 0.00000 0.00049 0.00050 2.07346 R8 2.90470 -0.00101 -0.00026 0.00284 0.00263 2.90734 R9 2.07954 0.00004 0.00001 0.00020 0.00020 2.07974 R10 2.07276 0.00012 -0.00009 0.00060 0.00051 2.07328 R11 2.91103 -0.00083 0.00085 -0.00097 -0.00013 2.91090 R12 2.07682 -0.00016 0.00005 -0.00126 -0.00121 2.07561 R13 2.07399 0.00004 -0.00002 0.00056 0.00054 2.07453 R14 2.91217 -0.00230 -0.00268 -0.00124 -0.00396 2.90822 R15 2.08640 -0.00013 0.00019 -0.00099 -0.00081 2.08560 R16 2.89773 -0.00066 0.00027 0.00010 0.00038 2.89810 R17 2.06943 -0.00107 -0.00505 0.00014 -0.00491 2.06452 R18 3.46799 0.00541 0.01046 0.01128 0.02174 3.48974 R19 2.07121 -0.00006 -0.00006 0.00029 0.00022 2.07144 R20 2.07222 0.00005 -0.00005 0.00011 0.00006 2.07228 R21 2.06720 0.00036 -0.00010 0.00075 0.00065 2.06786 A1 1.97821 0.00018 0.00016 -0.00769 -0.00780 1.97041 A2 1.90157 0.00126 0.00032 0.00388 0.00417 1.90574 A3 1.93649 -0.00078 -0.00045 0.00150 0.00113 1.93762 A4 1.88193 -0.00136 0.00107 -0.01215 -0.01104 1.87089 A5 1.90617 0.00029 -0.00071 0.00808 0.00750 1.91367 A6 1.85457 0.00043 -0.00036 0.00687 0.00649 1.86106 A7 1.94913 -0.00008 -0.00024 -0.00153 -0.00191 1.94722 A8 1.90919 -0.00038 0.00036 -0.00428 -0.00388 1.90532 A9 1.90644 0.00030 0.00002 0.00148 0.00154 1.90798 A10 1.90782 0.00046 0.00025 0.00187 0.00213 1.90995 A11 1.92888 -0.00037 -0.00040 0.00036 0.00002 1.92890 A12 1.86018 0.00007 0.00004 0.00221 0.00223 1.86241 A13 1.94432 -0.00009 -0.00002 0.00341 0.00331 1.94763 A14 1.91064 -0.00014 -0.00001 -0.00266 -0.00267 1.90797 A15 1.92040 0.00019 -0.00008 0.00134 0.00130 1.92170 A16 1.90592 0.00003 -0.00020 -0.00124 -0.00141 1.90451 A17 1.92132 0.00007 0.00013 0.00075 0.00089 1.92221 A18 1.85922 -0.00006 0.00018 -0.00189 -0.00172 1.85750 A19 1.95501 -0.00039 -0.00075 0.00187 0.00099 1.95600 A20 1.91297 0.00053 0.00025 0.00009 0.00038 1.91335 A21 1.92424 -0.00020 -0.00021 0.00145 0.00128 1.92553 A22 1.90969 -0.00031 0.00041 -0.00567 -0.00524 1.90445 A23 1.89964 0.00041 0.00021 0.00123 0.00149 1.90113 A24 1.85977 -0.00003 0.00015 0.00092 0.00104 1.86082 A25 1.95545 0.00061 0.00015 -0.00927 -0.00935 1.94610 A26 1.85852 0.00050 -0.00072 0.01035 0.00959 1.86812 A27 1.96950 -0.00052 -0.00006 -0.00247 -0.00253 1.96698 A28 1.81634 -0.00056 0.00061 -0.00558 -0.00489 1.81145 A29 1.99117 -0.00086 0.00096 -0.00520 -0.00424 1.98693 A30 1.85786 0.00097 -0.00108 0.01494 0.01381 1.87166 A31 1.98168 -0.00073 0.00177 -0.01157 -0.01018 1.97150 A32 1.92221 -0.00018 0.00059 0.00669 0.00737 1.92958 A33 1.90164 0.00113 -0.00184 0.00378 0.00187 1.90351 A34 1.90986 0.00017 0.00102 0.00661 0.00774 1.91760 A35 1.95476 -0.00165 -0.00050 -0.01085 -0.01129 1.94347 A36 1.78355 0.00148 -0.00127 0.00762 0.00632 1.78986 A37 1.91994 0.00031 -0.00066 0.00327 0.00261 1.92255 A38 1.93985 0.00046 -0.00059 0.00334 0.00275 1.94260 A39 1.94955 -0.00074 0.00064 -0.00558 -0.00494 1.94462 A40 1.88346 -0.00023 0.00032 -0.00039 -0.00009 1.88337 A41 1.88679 0.00015 0.00024 0.00016 0.00041 1.88720 A42 1.88207 0.00005 0.00007 -0.00080 -0.00073 1.88134 D1 -0.89493 -0.00024 0.00180 -0.01698 -0.01512 -0.91005 D2 1.21936 0.00003 0.00220 -0.01852 -0.01629 1.20307 D3 -3.03390 0.00007 0.00246 -0.01744 -0.01494 -3.04884 D4 1.20033 -0.00098 0.00346 -0.03464 -0.03118 1.16915 D5 -2.96857 -0.00070 0.00387 -0.03618 -0.03235 -3.00093 D6 -0.93865 -0.00067 0.00413 -0.03510 -0.03100 -0.96965 D7 -3.04700 -0.00015 0.00296 -0.02308 -0.02008 -3.06708 D8 -0.93272 0.00012 0.00336 -0.02463 -0.02125 -0.95396 D9 1.09721 0.00015 0.00362 -0.02355 -0.01989 1.07732 D10 0.84739 0.00056 -0.00219 0.04541 0.04320 0.89059 D11 2.99594 0.00012 0.00076 0.05078 0.05153 3.04747 D12 -1.34420 0.00238 -0.00143 0.06522 0.06385 -1.28035 D13 -1.25901 -0.00019 -0.00342 0.05379 0.05033 -1.20868 D14 0.88955 -0.00063 -0.00047 0.05917 0.05866 0.94821 D15 2.83259 0.00163 -0.00265 0.07360 0.07098 2.90357 D16 3.01604 -0.00012 -0.00321 0.04800 0.04476 3.06080 D17 -1.11859 -0.00055 -0.00026 0.05338 0.05309 -1.06550 D18 0.82445 0.00171 -0.00244 0.06781 0.06541 0.88986 D19 0.95765 -0.00026 0.00051 -0.01308 -0.01258 0.94507 D20 -1.15210 -0.00015 0.00078 -0.01195 -0.01117 -1.16327 D21 3.09349 -0.00010 0.00061 -0.00887 -0.00827 3.08522 D22 -1.15743 -0.00004 0.00005 -0.00797 -0.00791 -1.16534 D23 3.01600 0.00007 0.00031 -0.00684 -0.00649 3.00951 D24 0.97841 0.00011 0.00014 -0.00376 -0.00360 0.97481 D25 3.08373 -0.00019 0.00008 -0.01199 -0.01191 3.07182 D26 0.97398 -0.00008 0.00035 -0.01085 -0.01050 0.96348 D27 -1.06361 -0.00003 0.00018 -0.00778 -0.00760 -1.07121 D28 -0.97829 0.00034 -0.00111 0.01404 0.01298 -0.96531 D29 1.14483 0.00006 -0.00092 0.00816 0.00726 1.15209 D30 -3.09647 0.00022 -0.00072 0.01019 0.00951 -3.08697 D31 1.13422 0.00013 -0.00126 0.01207 0.01083 1.14505 D32 -3.02584 -0.00015 -0.00107 0.00619 0.00510 -3.02074 D33 -0.98396 0.00001 -0.00087 0.00822 0.00735 -0.97661 D34 -3.11361 0.00012 -0.00108 0.00948 0.00844 -3.10517 D35 -0.99049 -0.00016 -0.00089 0.00361 0.00271 -0.98778 D36 1.05139 -0.00000 -0.00069 0.00563 0.00496 1.05635 D37 0.91938 0.00067 -0.00023 0.01304 0.01274 0.93212 D38 -1.05562 0.00075 -0.00062 0.01838 0.01779 -1.03783 D39 -3.08767 -0.00045 0.00118 -0.00479 -0.00361 -3.09129 D40 -1.20562 0.00047 -0.00034 0.01560 0.01523 -1.19039 D41 3.10256 0.00055 -0.00072 0.02095 0.02029 3.12285 D42 1.07051 -0.00065 0.00108 -0.00222 -0.00112 1.06939 D43 3.05168 0.00045 -0.00085 0.01695 0.01605 3.06772 D44 1.07667 0.00053 -0.00123 0.02230 0.02110 1.09778 D45 -0.95538 -0.00067 0.00057 -0.00087 -0.00030 -0.95568 D46 -0.85299 -0.00085 0.00132 -0.04154 -0.04015 -0.89314 D47 -3.00830 -0.00023 -0.00136 -0.04702 -0.04832 -3.05662 D48 1.30999 -0.00122 -0.00015 -0.05414 -0.05421 1.25579 D49 1.14801 -0.00030 0.00088 -0.03679 -0.03591 1.11210 D50 -1.00730 0.00033 -0.00180 -0.04227 -0.04408 -1.05138 D51 -2.97219 -0.00066 -0.00059 -0.04940 -0.04997 -3.02216 D52 -3.11794 0.00010 0.00042 -0.02485 -0.02444 3.14080 D53 1.00993 0.00073 -0.00226 -0.03033 -0.03260 0.97732 D54 -0.95496 -0.00026 -0.00105 -0.03745 -0.03849 -0.99345 D55 1.05337 0.00028 0.00442 0.00794 0.01241 1.06577 D56 3.13830 0.00049 0.00400 0.01170 0.01576 -3.12912 D57 -1.04198 0.00037 0.00413 0.00917 0.01336 -1.02863 D58 -2.97188 -0.00012 0.00543 -0.01230 -0.00692 -2.97880 D59 -0.88695 0.00009 0.00502 -0.00854 -0.00356 -0.89051 D60 1.21595 -0.00003 0.00515 -0.01107 -0.00597 1.20998 D61 -0.97908 -0.00064 0.00601 -0.01251 -0.00651 -0.98560 D62 1.10585 -0.00043 0.00560 -0.00874 -0.00315 1.10269 D63 -3.07443 -0.00055 0.00572 -0.01128 -0.00556 -3.08000 Item Value Threshold Converged? Maximum Force 0.005413 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.176270 0.001800 NO RMS Displacement 0.025521 0.001200 NO Predicted change in Energy=-4.500498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018656 -0.034687 -0.040796 2 6 0 0.011685 -0.053084 1.495464 3 6 0 1.437767 -0.002411 2.067751 4 6 0 2.227517 1.196443 1.514563 5 6 0 2.260279 1.207024 -0.025432 6 6 0 0.843488 1.122689 -0.620406 7 1 0 0.901728 1.044966 -1.708575 8 17 0 -0.081944 2.702553 -0.379860 9 1 0 2.736408 0.264103 -0.345188 10 6 0 3.102993 2.356494 -0.591571 11 1 0 4.142501 2.263339 -0.256448 12 1 0 3.100329 2.349885 -1.688150 13 1 0 2.724902 3.329080 -0.262128 14 1 0 1.775866 2.131981 1.871185 15 1 0 3.258076 1.181305 1.892549 16 1 0 1.966769 -0.932437 1.810016 17 1 0 1.403098 0.041368 3.163459 18 1 0 -0.560219 0.808155 1.863502 19 1 0 -0.511400 -0.951899 1.845348 20 1 0 0.464747 -0.969775 -0.411733 21 1 0 -1.001302 0.005102 -0.437786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536386 0.000000 3 C 2.541828 1.537463 0.000000 4 C 2.968819 2.543933 1.538497 0.000000 5 C 2.562607 2.992854 2.553561 1.540379 0.000000 6 C 1.534866 2.559540 2.974089 2.545401 1.538962 7 H 2.174155 3.501964 3.955372 3.488449 2.169076 8 Cl 2.759995 3.334539 3.951855 3.345268 2.801470 9 H 2.751019 3.303441 2.753139 2.141705 1.103650 10 C 3.941349 4.440492 3.925482 2.558902 1.533611 11 H 4.725836 5.049619 4.225057 2.818139 2.170698 12 H 4.230445 5.044738 4.733308 3.514200 2.185508 13 H 4.322925 4.678644 4.264256 2.819958 2.185182 14 H 3.381998 2.833375 2.169927 1.098363 2.165031 15 H 3.963622 3.495776 2.178395 1.097795 2.162154 16 H 2.833126 2.166693 1.100553 2.165042 2.834133 17 H 3.491377 2.174203 1.097130 2.175482 3.501791 18 H 2.161441 1.097387 2.165799 2.836194 3.417949 19 H 2.163279 1.097226 2.179505 3.496635 3.980323 20 H 1.100446 2.164021 2.833796 3.392708 2.848090 21 H 1.095216 2.183342 3.496689 3.956795 3.500366 6 7 8 9 10 6 C 0.000000 7 H 1.092494 0.000000 8 Cl 1.846689 2.341088 0.000000 9 H 2.096679 2.415496 3.726977 0.000000 10 C 2.574581 2.795241 3.210670 2.138502 0.000000 11 H 3.509563 3.754426 4.249009 2.445796 1.096158 12 H 2.781981 2.556770 3.458737 2.507284 1.096602 13 H 2.921685 3.260881 2.878329 3.066124 1.094262 14 H 2.845351 3.841926 2.973922 3.053510 2.806571 15 H 3.485486 4.305700 4.316686 2.474038 2.752449 16 H 3.375241 4.174316 4.712318 2.582432 4.227965 17 H 3.974928 4.999529 4.673583 3.760044 4.727547 18 H 2.870387 3.866923 2.974923 4.005253 4.673741 19 H 3.495652 4.314483 4.300117 4.101874 5.472466 20 H 2.136678 2.435555 3.712935 2.585986 4.249323 21 H 2.164625 2.513512 2.850407 3.747817 4.732645 11 12 13 14 15 11 H 0.000000 12 H 1.772960 0.000000 13 H 1.773534 1.770115 0.000000 14 H 3.185128 3.804018 2.623878 0.000000 15 H 2.563433 3.769863 3.088664 1.761020 0.000000 16 H 4.383727 4.929073 4.798861 3.070968 2.478344 17 H 4.912967 5.634532 4.928576 2.485879 2.521034 18 H 5.359787 5.328299 4.654608 2.685119 3.836595 19 H 6.034409 6.035890 5.765578 3.839606 4.331482 20 H 4.899287 4.426700 4.859098 4.068370 4.211834 21 H 5.620607 4.887207 4.996426 4.191375 4.995620 16 17 18 19 20 16 H 0.000000 17 H 1.760064 0.000000 18 H 3.068906 2.476382 0.000000 19 H 2.478497 2.527706 1.760825 0.000000 20 H 2.682095 3.832089 3.064031 2.459187 0.000000 21 H 3.839406 4.330291 2.476969 2.523600 1.760785 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930385 -1.078495 0.974548 2 6 0 -1.923459 -0.738088 -0.147240 3 6 0 -1.999589 0.777538 -0.393967 4 6 0 -0.608597 1.378244 -0.660926 5 6 0 0.385509 1.062386 0.472545 6 6 0 0.452433 -0.448094 0.759558 7 1 0 1.097048 -0.634035 1.621788 8 17 0 1.323360 -1.351960 -0.594979 9 1 0 -0.035491 1.487916 1.399759 10 6 0 1.756952 1.713521 0.255451 11 1 0 1.655990 2.804503 0.221877 12 1 0 2.449641 1.463815 1.068080 13 1 0 2.211258 1.384547 -0.684119 14 1 0 -0.212317 0.985127 -1.606876 15 1 0 -0.679829 2.467359 -0.778860 16 1 0 -2.441115 1.268066 0.486745 17 1 0 -2.670359 0.989357 -1.235926 18 1 0 -1.611336 -1.243013 -1.070218 19 1 0 -2.912930 -1.135895 0.110834 20 1 0 -1.318189 -0.694036 1.929944 21 1 0 -0.826683 -2.162468 1.091795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9924016 1.6143945 1.1243022 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 479.0308165875 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.80D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509388/Gau-16438.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999618 0.005196 -0.000054 0.027162 Ang= 3.17 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.793332148 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0058 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 0.001299806 0.000421865 0.000672849 2 6 0.000155346 0.000771911 -0.000090671 3 6 0.000135710 -0.000006122 -0.000834111 4 6 -0.000496008 0.000005868 0.000042341 5 6 -0.000026985 -0.000906817 0.000901039 6 6 -0.000350983 -0.000696422 -0.001081061 7 1 0.000312040 -0.001052112 -0.000333364 8 17 -0.000728804 0.001657762 0.001189937 9 1 -0.000633677 -0.000208798 -0.000305363 10 6 -0.000593622 -0.000653621 0.000205570 11 1 -0.000117484 0.000175343 -0.000014293 12 1 0.000146289 -0.000032856 -0.000054495 13 1 -0.000244148 -0.000029877 0.000100407 14 1 0.000125405 0.000058146 -0.000199981 15 1 -0.000243528 -0.000189298 0.000229701 16 1 -0.000066496 -0.000048133 0.000055462 17 1 0.000005724 0.000136119 -0.000072655 18 1 -0.000016775 -0.000008749 -0.000071037 19 1 0.000230414 0.000171774 0.000144805 20 1 0.000946673 0.000370351 -0.000462736 21 1 0.000161105 0.000063668 -0.000022343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657762 RMS 0.000511171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001938674 RMS 0.000415897 Search for a local minimum. Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 8 10 11 DE= -5.68D-04 DEPred=-4.50D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 2.0182D+00 7.0474D-01 Trust test= 1.26D+00 RLast= 2.35D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00335 0.00447 0.00506 0.00603 0.01802 Eigenvalues --- 0.01929 0.03233 0.03658 0.04036 0.04198 Eigenvalues --- 0.04710 0.04780 0.04815 0.05167 0.05444 Eigenvalues --- 0.05524 0.05566 0.05675 0.06612 0.07186 Eigenvalues --- 0.08138 0.08152 0.08193 0.08352 0.08659 Eigenvalues --- 0.08902 0.10470 0.11947 0.12885 0.15865 Eigenvalues --- 0.15913 0.15993 0.16022 0.17489 0.18208 Eigenvalues --- 0.19953 0.22600 0.26967 0.27573 0.27882 Eigenvalues --- 0.28695 0.29112 0.29369 0.31522 0.33632 Eigenvalues --- 0.33710 0.33727 0.33836 0.33944 0.33973 Eigenvalues --- 0.34007 0.34012 0.34096 0.34186 0.34444 Eigenvalues --- 0.34586 0.40061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-2.40987634D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.44353 -0.44353 Iteration 1 RMS(Cart)= 0.01313808 RMS(Int)= 0.00011403 Iteration 2 RMS(Cart)= 0.00011770 RMS(Int)= 0.00004252 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90335 -0.00034 -0.00098 -0.00089 -0.00188 2.90147 R2 2.90048 -0.00186 0.00070 -0.00683 -0.00617 2.89431 R3 2.07954 0.00023 -0.00080 0.00109 0.00029 2.07983 R4 2.06966 -0.00014 0.00034 -0.00056 -0.00022 2.06944 R5 2.90538 -0.00101 0.00117 -0.00417 -0.00296 2.90242 R6 2.07376 -0.00002 -0.00072 0.00004 -0.00067 2.07309 R7 2.07346 -0.00020 0.00022 -0.00070 -0.00048 2.07298 R8 2.90734 -0.00132 0.00117 -0.00453 -0.00332 2.90401 R9 2.07974 -0.00000 0.00009 -0.00002 0.00007 2.07981 R10 2.07328 -0.00007 0.00023 -0.00038 -0.00015 2.07312 R11 2.91090 -0.00047 -0.00006 -0.00070 -0.00075 2.91014 R12 2.07561 -0.00007 -0.00054 -0.00028 -0.00081 2.07479 R13 2.07453 -0.00015 0.00024 -0.00053 -0.00029 2.07424 R14 2.90822 -0.00089 -0.00176 0.00041 -0.00138 2.90684 R15 2.08560 -0.00001 -0.00036 -0.00010 -0.00045 2.08514 R16 2.89810 -0.00094 0.00017 -0.00351 -0.00335 2.89476 R17 2.06452 0.00042 -0.00218 0.00275 0.00057 2.06509 R18 3.48974 0.00194 0.00964 0.00194 0.01158 3.50132 R19 2.07144 -0.00013 0.00010 -0.00038 -0.00028 2.07116 R20 2.07228 0.00005 0.00003 0.00014 0.00016 2.07244 R21 2.06786 0.00009 0.00029 0.00002 0.00031 2.06816 A1 1.97041 0.00050 -0.00346 0.00221 -0.00146 1.96896 A2 1.90574 0.00044 0.00185 0.00331 0.00513 1.91087 A3 1.93762 -0.00025 0.00050 0.00092 0.00150 1.93912 A4 1.87089 -0.00070 -0.00490 -0.00750 -0.01234 1.85856 A5 1.91367 -0.00027 0.00333 -0.00125 0.00216 1.91583 A6 1.86106 0.00025 0.00288 0.00205 0.00489 1.86595 A7 1.94722 -0.00015 -0.00085 -0.00212 -0.00307 1.94414 A8 1.90532 -0.00014 -0.00172 0.00140 -0.00030 1.90502 A9 1.90798 0.00034 0.00068 0.00189 0.00261 1.91058 A10 1.90995 0.00039 0.00095 0.00254 0.00352 1.91348 A11 1.92890 -0.00041 0.00001 -0.00355 -0.00351 1.92539 A12 1.86241 -0.00002 0.00099 -0.00001 0.00097 1.86338 A13 1.94763 -0.00006 0.00147 -0.00231 -0.00087 1.94676 A14 1.90797 -0.00005 -0.00118 0.00123 0.00005 1.90803 A15 1.92170 0.00006 0.00058 -0.00048 0.00010 1.92181 A16 1.90451 0.00004 -0.00063 0.00261 0.00198 1.90649 A17 1.92221 -0.00000 0.00040 -0.00181 -0.00140 1.92081 A18 1.85750 0.00001 -0.00076 0.00098 0.00021 1.85771 A19 1.95600 -0.00038 0.00044 0.00006 0.00039 1.95639 A20 1.91335 0.00043 0.00017 0.00258 0.00278 1.91613 A21 1.92553 -0.00029 0.00057 -0.00415 -0.00355 1.92197 A22 1.90445 -0.00013 -0.00232 -0.00114 -0.00343 1.90102 A23 1.90113 0.00044 0.00066 0.00280 0.00350 1.90463 A24 1.86082 -0.00006 0.00046 -0.00015 0.00030 1.86111 A25 1.94610 0.00060 -0.00415 0.00573 0.00144 1.94754 A26 1.86812 0.00010 0.00426 0.00074 0.00497 1.87309 A27 1.96698 -0.00029 -0.00112 -0.00139 -0.00250 1.96448 A28 1.81145 -0.00021 -0.00217 -0.00250 -0.00462 1.80683 A29 1.98693 -0.00056 -0.00188 -0.00285 -0.00472 1.98222 A30 1.87166 0.00038 0.00612 0.00014 0.00623 1.87789 A31 1.97150 -0.00093 -0.00451 -0.00664 -0.01138 1.96012 A32 1.92958 -0.00008 0.00327 -0.00337 -0.00001 1.92957 A33 1.90351 0.00043 0.00083 0.00028 0.00103 1.90454 A34 1.91760 0.00033 0.00344 0.00105 0.00456 1.92217 A35 1.94347 -0.00016 -0.00501 0.00237 -0.00266 1.94081 A36 1.78986 0.00055 0.00280 0.00763 0.01040 1.80027 A37 1.92255 0.00022 0.00116 0.00172 0.00288 1.92542 A38 1.94260 0.00013 0.00122 0.00051 0.00173 1.94433 A39 1.94462 -0.00041 -0.00219 -0.00258 -0.00477 1.93985 A40 1.88337 -0.00011 -0.00004 -0.00025 -0.00030 1.88307 A41 1.88720 0.00005 0.00018 -0.00025 -0.00006 1.88714 A42 1.88134 0.00012 -0.00032 0.00087 0.00055 1.88189 D1 -0.91005 -0.00041 -0.00671 -0.01170 -0.01839 -0.92843 D2 1.20307 -0.00011 -0.00723 -0.00893 -0.01615 1.18692 D3 -3.04884 -0.00002 -0.00662 -0.00709 -0.01369 -3.06253 D4 1.16915 -0.00067 -0.01383 -0.01748 -0.03134 1.13780 D5 -3.00093 -0.00037 -0.01435 -0.01471 -0.02911 -3.03003 D6 -0.96965 -0.00029 -0.01375 -0.01287 -0.02665 -0.99629 D7 -3.06708 -0.00024 -0.00890 -0.01240 -0.02128 -3.08836 D8 -0.95396 0.00006 -0.00942 -0.00964 -0.01905 -0.97301 D9 1.07732 0.00015 -0.00882 -0.00779 -0.01659 1.06073 D10 0.89059 0.00024 0.01916 0.00272 0.02186 0.91245 D11 3.04747 -0.00007 0.02286 -0.00332 0.01953 3.06701 D12 -1.28035 0.00078 0.02832 0.00414 0.03249 -1.24786 D13 -1.20868 -0.00015 0.02232 0.00228 0.02457 -1.18411 D14 0.94821 -0.00045 0.02602 -0.00375 0.02224 0.97045 D15 2.90357 0.00039 0.03148 0.00371 0.03520 2.93877 D16 3.06080 0.00007 0.01985 0.00457 0.02438 3.08518 D17 -1.06550 -0.00023 0.02355 -0.00146 0.02206 -1.04344 D18 0.88986 0.00061 0.02901 0.00600 0.03502 0.92488 D19 0.94507 -0.00010 -0.00558 0.00603 0.00040 0.94547 D20 -1.16327 -0.00007 -0.00495 0.00341 -0.00156 -1.16483 D21 3.08522 -0.00009 -0.00367 0.00178 -0.00191 3.08332 D22 -1.16534 -0.00008 -0.00351 0.00393 0.00041 -1.16493 D23 3.00951 -0.00006 -0.00288 0.00131 -0.00156 3.00795 D24 0.97481 -0.00008 -0.00160 -0.00032 -0.00190 0.97291 D25 3.07182 -0.00005 -0.00528 0.00450 -0.00081 3.07101 D26 0.96348 -0.00003 -0.00466 0.00188 -0.00278 0.96071 D27 -1.07121 -0.00005 -0.00337 0.00025 -0.00312 -1.07434 D28 -0.96531 0.00013 0.00576 0.00207 0.00785 -0.95746 D29 1.15209 0.00002 0.00322 0.00246 0.00569 1.15778 D30 -3.08697 0.00004 0.00422 0.00137 0.00561 -3.08135 D31 1.14505 0.00006 0.00480 0.00388 0.00869 1.15374 D32 -3.02074 -0.00005 0.00226 0.00427 0.00652 -3.01422 D33 -0.97661 -0.00003 0.00326 0.00319 0.00645 -0.97016 D34 -3.10517 0.00009 0.00374 0.00555 0.00930 -3.09587 D35 -0.98778 -0.00003 0.00120 0.00594 0.00714 -0.98064 D36 1.05635 -0.00001 0.00220 0.00486 0.00706 1.06342 D37 0.93212 0.00044 0.00565 -0.00444 0.00119 0.93331 D38 -1.03783 0.00033 0.00789 -0.00474 0.00317 -1.03466 D39 -3.09129 -0.00004 -0.00160 -0.00459 -0.00619 -3.09748 D40 -1.19039 0.00023 0.00676 -0.00696 -0.00022 -1.19061 D41 3.12285 0.00012 0.00900 -0.00726 0.00176 3.12461 D42 1.06939 -0.00025 -0.00050 -0.00711 -0.00760 1.06179 D43 3.06772 0.00013 0.00712 -0.00770 -0.00061 3.06711 D44 1.09778 0.00002 0.00936 -0.00800 0.00137 1.09915 D45 -0.95568 -0.00035 -0.00013 -0.00786 -0.00799 -0.96368 D46 -0.89314 -0.00038 -0.01781 0.00464 -0.01313 -0.90627 D47 -3.05662 0.00014 -0.02143 0.01303 -0.00835 -3.06497 D48 1.25579 -0.00063 -0.02404 0.00188 -0.02211 1.23367 D49 1.11210 -0.00009 -0.01593 0.00673 -0.00921 1.10289 D50 -1.05138 0.00043 -0.01955 0.01512 -0.00443 -1.05581 D51 -3.02216 -0.00034 -0.02216 0.00396 -0.01820 -3.04036 D52 3.14080 -0.00004 -0.01084 0.00396 -0.00688 3.13392 D53 0.97732 0.00048 -0.01446 0.01235 -0.00210 0.97522 D54 -0.99345 -0.00028 -0.01707 0.00120 -0.01587 -1.00932 D55 1.06577 -0.00008 0.00550 -0.02080 -0.01528 1.05050 D56 -3.12912 0.00001 0.00699 -0.01966 -0.01263 3.14143 D57 -1.02863 -0.00002 0.00592 -0.01995 -0.01400 -1.04263 D58 -2.97880 0.00002 -0.00307 -0.01651 -0.01960 -2.99840 D59 -0.89051 0.00011 -0.00158 -0.01536 -0.01696 -0.90747 D60 1.20998 0.00008 -0.00265 -0.01566 -0.01832 1.19166 D61 -0.98560 -0.00029 -0.00289 -0.02100 -0.02390 -1.00950 D62 1.10269 -0.00020 -0.00140 -0.01986 -0.02126 1.08143 D63 -3.08000 -0.00023 -0.00247 -0.02015 -0.02263 -3.10262 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.071856 0.001800 NO RMS Displacement 0.013153 0.001200 NO Predicted change in Energy=-1.226830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028507 -0.035795 -0.042893 2 6 0 0.011732 -0.046642 1.492370 3 6 0 1.434706 0.000342 2.068489 4 6 0 2.229572 1.192135 1.512267 5 6 0 2.257583 1.201704 -0.027429 6 6 0 0.839845 1.128181 -0.619692 7 1 0 0.890479 1.057957 -1.709054 8 17 0 -0.085214 2.709319 -0.341836 9 1 0 2.722775 0.255739 -0.353404 10 6 0 3.098826 2.350320 -0.592693 11 1 0 4.136058 2.267652 -0.248383 12 1 0 3.105934 2.339151 -1.689300 13 1 0 2.709324 3.320872 -0.270073 14 1 0 1.786248 2.132193 1.866118 15 1 0 3.259684 1.168547 1.890586 16 1 0 1.959817 -0.934041 1.818526 17 1 0 1.396753 0.051715 3.163677 18 1 0 -0.560321 0.817540 1.852122 19 1 0 -0.512931 -0.942779 1.845943 20 1 0 0.501188 -0.958889 -0.411390 21 1 0 -0.988623 -0.015028 -0.448185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535393 0.000000 3 C 2.537052 1.535895 0.000000 4 C 2.961591 2.540428 1.536738 0.000000 5 C 2.549593 2.985298 2.552110 1.539980 0.000000 6 C 1.531603 2.554758 2.975264 2.545717 1.538233 7 H 2.171493 3.498779 3.960374 3.491143 2.171981 8 Cl 2.763684 3.311953 3.931714 3.331332 2.803650 9 H 2.727726 3.293641 2.754980 2.144951 1.103410 10 C 3.927173 4.429793 3.920916 2.554966 1.531840 11 H 4.713817 5.039469 4.219703 2.809149 2.171114 12 H 4.221561 5.038762 4.731174 3.511935 2.185246 13 H 4.301814 4.660833 4.256694 2.817520 2.180326 14 H 3.381442 2.834770 2.170098 1.097933 2.161825 15 H 3.953389 3.490623 2.174142 1.097640 2.164275 16 H 2.828725 2.165384 1.100588 2.164991 2.838595 17 H 3.487384 2.172838 1.097050 2.172855 3.499523 18 H 2.160088 1.097031 2.166740 2.835370 3.408941 19 H 2.164134 1.096971 2.175384 3.491492 3.972918 20 H 1.100601 2.167040 2.818045 3.363728 2.810785 21 H 1.095101 2.183453 3.493767 3.956942 3.492181 6 7 8 9 10 6 C 0.000000 7 H 1.092797 0.000000 8 Cl 1.852818 2.355475 0.000000 9 H 2.092245 2.416330 3.728940 0.000000 10 C 2.568531 2.791642 3.214020 2.141482 0.000000 11 H 3.507319 3.759084 4.245344 2.460934 1.096008 12 H 2.783104 2.559314 3.483692 2.504403 1.096687 13 H 2.902599 3.240316 2.861571 3.066296 1.094426 14 H 2.843057 3.839042 2.951356 3.053595 2.795745 15 H 3.486939 4.310774 4.306510 2.481326 2.754839 16 H 3.384081 4.189912 4.703550 2.591324 4.230644 17 H 3.972758 5.001235 4.641951 3.764282 4.721330 18 H 2.857766 3.852869 2.935644 3.994833 4.660032 19 H 3.492597 4.313990 4.278684 4.091866 5.462256 20 H 2.124604 2.429640 3.715435 2.532614 4.210874 21 H 2.163247 2.504419 2.872199 3.722469 4.724722 11 12 13 14 15 11 H 0.000000 12 H 1.772713 0.000000 13 H 1.773504 1.770673 0.000000 14 H 3.164027 3.798079 2.613109 0.000000 15 H 2.559541 3.769554 3.099008 1.760746 0.000000 16 H 4.388505 4.932769 4.798780 3.071512 2.472999 17 H 4.904724 5.630724 4.919438 2.482691 2.517655 18 H 5.345178 5.319624 4.632598 2.689777 3.836291 19 H 6.025460 6.030356 5.747971 3.839543 4.323461 20 H 4.863067 4.392587 4.817903 4.048853 4.175449 21 H 5.613636 4.883433 4.983449 4.203150 4.991875 16 17 18 19 20 16 H 0.000000 17 H 1.760167 0.000000 18 H 3.069244 2.477258 0.000000 19 H 2.472916 2.524349 1.760967 0.000000 20 H 2.664721 3.821579 3.066918 2.474722 0.000000 21 H 3.830909 4.328975 2.483551 2.519926 1.764020 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935834 -1.051943 0.993579 2 6 0 -1.917369 -0.727405 -0.141628 3 6 0 -1.987082 0.783784 -0.406998 4 6 0 -0.593110 1.375786 -0.667652 5 6 0 0.392308 1.061272 0.473212 6 6 0 0.453187 -0.447088 0.768687 7 1 0 1.097999 -0.635804 1.630550 8 17 0 1.300231 -1.364377 -0.600267 9 1 0 -0.029569 1.488710 1.398863 10 6 0 1.767913 1.698565 0.253888 11 1 0 1.676829 2.789100 0.193297 12 1 0 2.453866 1.462941 1.076489 13 1 0 2.224208 1.342882 -0.675118 14 1 0 -0.189320 0.976116 -1.607160 15 1 0 -0.662481 2.464012 -0.793211 16 1 0 -2.437369 1.285855 0.462750 17 1 0 -2.647469 0.987072 -1.259103 18 1 0 -1.597896 -1.247391 -1.053237 19 1 0 -2.911370 -1.115774 0.112297 20 1 0 -1.312246 -0.627766 1.936823 21 1 0 -0.849179 -2.133366 1.142782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9889260 1.6213647 1.1327521 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 479.5623462696 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.78D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509388/Gau-16438.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999986 0.003061 -0.000273 0.004211 Ang= 0.60 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.793446094 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224214 0.000393792 0.000020416 2 6 0.000050761 -0.000485222 -0.000102238 3 6 -0.000066808 0.000195109 0.000044622 4 6 0.000009207 -0.000195432 -0.000181201 5 6 0.000146403 -0.000094915 -0.000033488 6 6 -0.000555111 0.000512513 0.000787372 7 1 0.000109694 0.000076098 -0.000120541 8 17 0.000064406 -0.000126405 -0.000270516 9 1 0.000081736 -0.000063910 -0.000059013 10 6 0.000070054 -0.000089360 0.000008016 11 1 0.000000275 0.000092821 0.000006843 12 1 0.000051408 -0.000033391 -0.000010750 13 1 0.000054464 0.000030490 -0.000047803 14 1 -0.000018997 0.000052527 0.000128920 15 1 0.000033885 0.000093542 -0.000185726 16 1 -0.000049699 0.000073576 -0.000005768 17 1 0.000035625 -0.000011441 0.000059321 18 1 -0.000017501 0.000003426 0.000011619 19 1 -0.000134221 0.000042497 -0.000061755 20 1 -0.000104889 -0.000297107 0.000056247 21 1 0.000015094 -0.000169208 -0.000044576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787372 RMS 0.000186791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185668 RMS 0.000084008 Search for a local minimum. Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 8 10 11 12 DE= -1.14D-04 DEPred=-1.23D-04 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 2.0182D+00 3.9335D-01 Trust test= 9.29D-01 RLast= 1.31D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00326 0.00455 0.00490 0.00598 0.01808 Eigenvalues --- 0.01924 0.03245 0.03645 0.04043 0.04192 Eigenvalues --- 0.04697 0.04782 0.04829 0.05177 0.05461 Eigenvalues --- 0.05535 0.05559 0.05691 0.06584 0.07485 Eigenvalues --- 0.08110 0.08142 0.08203 0.08460 0.08599 Eigenvalues --- 0.09363 0.10543 0.11947 0.12971 0.15702 Eigenvalues --- 0.15927 0.16003 0.16027 0.17471 0.17849 Eigenvalues --- 0.19544 0.22444 0.26962 0.27588 0.27884 Eigenvalues --- 0.28641 0.29126 0.29419 0.31647 0.33631 Eigenvalues --- 0.33712 0.33733 0.33838 0.33943 0.33975 Eigenvalues --- 0.34012 0.34037 0.34095 0.34183 0.34445 Eigenvalues --- 0.34540 0.39083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-1.10080213D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08597 -0.07414 -0.01183 Iteration 1 RMS(Cart)= 0.00323831 RMS(Int)= 0.00000905 Iteration 2 RMS(Cart)= 0.00000995 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90147 -0.00014 -0.00019 -0.00003 -0.00022 2.90125 R2 2.89431 0.00012 -0.00051 0.00072 0.00021 2.89452 R3 2.07983 0.00019 0.00000 0.00041 0.00041 2.08025 R4 2.06944 -0.00000 -0.00001 0.00001 0.00000 2.06944 R5 2.90242 0.00006 -0.00022 0.00079 0.00057 2.90299 R6 2.07309 0.00002 -0.00008 0.00018 0.00011 2.07320 R7 2.07298 0.00001 -0.00004 0.00009 0.00005 2.07303 R8 2.90401 0.00009 -0.00025 0.00073 0.00048 2.90450 R9 2.07981 -0.00008 0.00001 -0.00023 -0.00022 2.07959 R10 2.07312 0.00006 -0.00001 0.00014 0.00013 2.07326 R11 2.91014 -0.00015 -0.00007 -0.00055 -0.00062 2.90953 R12 2.07479 0.00009 -0.00008 0.00040 0.00031 2.07511 R13 2.07424 -0.00003 -0.00002 -0.00004 -0.00006 2.07418 R14 2.90684 0.00015 -0.00017 0.00050 0.00033 2.90717 R15 2.08514 0.00011 -0.00005 0.00025 0.00020 2.08534 R16 2.89476 0.00011 -0.00028 0.00059 0.00030 2.89506 R17 2.06509 0.00012 -0.00001 0.00051 0.00050 2.06559 R18 3.50132 -0.00018 0.00125 -0.00305 -0.00180 3.49952 R19 2.07116 -0.00000 -0.00002 0.00005 0.00003 2.07119 R20 2.07244 0.00001 0.00001 -0.00003 -0.00001 2.07243 R21 2.06816 -0.00001 0.00003 -0.00001 0.00002 2.06819 A1 1.96896 0.00007 -0.00022 0.00062 0.00039 1.96935 A2 1.91087 -0.00015 0.00049 -0.00170 -0.00122 1.90965 A3 1.93912 -0.00001 0.00014 0.00008 0.00022 1.93934 A4 1.85856 0.00015 -0.00119 0.00226 0.00108 1.85963 A5 1.91583 -0.00000 0.00027 0.00055 0.00083 1.91665 A6 1.86595 -0.00007 0.00050 -0.00188 -0.00139 1.86456 A7 1.94414 -0.00012 -0.00029 0.00056 0.00027 1.94441 A8 1.90502 0.00001 -0.00007 -0.00046 -0.00053 1.90449 A9 1.91058 -0.00000 0.00024 -0.00018 0.00006 1.91065 A10 1.91348 0.00001 0.00033 -0.00110 -0.00077 1.91271 A11 1.92539 0.00015 -0.00030 0.00173 0.00143 1.92682 A12 1.86338 -0.00005 0.00011 -0.00061 -0.00051 1.86287 A13 1.94676 0.00013 -0.00004 0.00110 0.00106 1.94782 A14 1.90803 -0.00008 -0.00003 -0.00071 -0.00074 1.90729 A15 1.92181 0.00001 0.00002 0.00037 0.00039 1.92220 A16 1.90649 -0.00007 0.00015 -0.00086 -0.00070 1.90579 A17 1.92081 -0.00001 -0.00011 0.00022 0.00011 1.92092 A18 1.85771 0.00002 -0.00000 -0.00019 -0.00020 1.85752 A19 1.95639 0.00002 0.00005 0.00039 0.00042 1.95682 A20 1.91613 -0.00005 0.00024 -0.00067 -0.00042 1.91571 A21 1.92197 0.00011 -0.00029 0.00116 0.00087 1.92285 A22 1.90102 0.00009 -0.00036 0.00124 0.00089 1.90190 A23 1.90463 -0.00016 0.00032 -0.00187 -0.00155 1.90308 A24 1.86111 -0.00001 0.00004 -0.00029 -0.00025 1.86086 A25 1.94754 -0.00009 0.00001 -0.00129 -0.00129 1.94625 A26 1.87309 -0.00000 0.00054 -0.00050 0.00004 1.87313 A27 1.96448 0.00006 -0.00024 0.00098 0.00074 1.96521 A28 1.80683 0.00004 -0.00046 0.00041 -0.00004 1.80679 A29 1.98222 0.00006 -0.00046 0.00153 0.00108 1.98330 A30 1.87789 -0.00008 0.00070 -0.00133 -0.00063 1.87726 A31 1.96012 -0.00003 -0.00110 0.00037 -0.00074 1.95937 A32 1.92957 0.00005 0.00009 0.00013 0.00023 1.92979 A33 1.90454 0.00009 0.00011 0.00122 0.00132 1.90586 A34 1.92217 -0.00017 0.00048 -0.00198 -0.00149 1.92068 A35 1.94081 0.00017 -0.00036 0.00190 0.00153 1.94235 A36 1.80027 -0.00012 0.00097 -0.00178 -0.00081 1.79946 A37 1.92542 0.00008 0.00028 0.00020 0.00048 1.92590 A38 1.94433 -0.00003 0.00018 -0.00041 -0.00023 1.94410 A39 1.93985 0.00010 -0.00047 0.00110 0.00064 1.94048 A40 1.88307 -0.00004 -0.00003 -0.00029 -0.00032 1.88275 A41 1.88714 -0.00009 -0.00000 -0.00056 -0.00056 1.88658 A42 1.88189 -0.00003 0.00004 -0.00009 -0.00005 1.88184 D1 -0.92843 0.00002 -0.00176 0.00361 0.00185 -0.92658 D2 1.18692 -0.00004 -0.00158 0.00228 0.00070 1.18762 D3 -3.06253 -0.00009 -0.00135 0.00118 -0.00017 -3.06270 D4 1.13780 0.00016 -0.00306 0.00570 0.00263 1.14044 D5 -3.03003 0.00010 -0.00289 0.00437 0.00149 -3.02855 D6 -0.99629 0.00005 -0.00266 0.00327 0.00061 -0.99568 D7 -3.08836 -0.00002 -0.00207 0.00237 0.00030 -3.08806 D8 -0.97301 -0.00008 -0.00189 0.00104 -0.00085 -0.97386 D9 1.06073 -0.00013 -0.00166 -0.00006 -0.00172 1.05901 D10 0.91245 0.00014 0.00239 -0.00002 0.00237 0.91481 D11 3.06701 -0.00006 0.00229 -0.00222 0.00007 3.06707 D12 -1.24786 -0.00012 0.00355 -0.00360 -0.00005 -1.24791 D13 -1.18411 0.00018 0.00271 0.00022 0.00293 -1.18118 D14 0.97045 -0.00002 0.00261 -0.00198 0.00063 0.97108 D15 2.93877 -0.00008 0.00387 -0.00335 0.00051 2.93928 D16 3.08518 0.00018 0.00263 0.00094 0.00357 3.08875 D17 -1.04344 -0.00002 0.00252 -0.00126 0.00127 -1.04217 D18 0.92488 -0.00008 0.00378 -0.00263 0.00115 0.92603 D19 0.94547 -0.00010 -0.00011 -0.00395 -0.00406 0.94141 D20 -1.16483 -0.00004 -0.00027 -0.00310 -0.00337 -1.16819 D21 3.08332 -0.00002 -0.00026 -0.00266 -0.00292 3.08039 D22 -1.16493 -0.00004 -0.00006 -0.00299 -0.00305 -1.16799 D23 3.00795 0.00002 -0.00021 -0.00215 -0.00236 3.00560 D24 0.97291 0.00004 -0.00021 -0.00171 -0.00191 0.97100 D25 3.07101 -0.00008 -0.00021 -0.00261 -0.00282 3.06819 D26 0.96071 -0.00002 -0.00036 -0.00176 -0.00212 0.95859 D27 -1.07434 -0.00000 -0.00036 -0.00132 -0.00168 -1.07601 D28 -0.95746 0.00000 0.00083 0.00091 0.00174 -0.95571 D29 1.15778 0.00009 0.00057 0.00228 0.00286 1.16063 D30 -3.08135 0.00012 0.00060 0.00222 0.00282 -3.07853 D31 1.15374 -0.00006 0.00087 0.00015 0.00103 1.15476 D32 -3.01422 0.00002 0.00062 0.00152 0.00214 -3.01208 D33 -0.97016 0.00005 0.00064 0.00146 0.00210 -0.96806 D34 -3.09587 -0.00009 0.00090 -0.00046 0.00044 -3.09543 D35 -0.98064 -0.00000 0.00065 0.00091 0.00155 -0.97909 D36 1.06342 0.00002 0.00067 0.00085 0.00151 1.06493 D37 0.93331 -0.00000 0.00025 0.00150 0.00175 0.93506 D38 -1.03466 -0.00001 0.00048 0.00195 0.00243 -1.03223 D39 -3.09748 0.00006 -0.00058 0.00333 0.00275 -3.09473 D40 -1.19061 -0.00001 0.00016 0.00123 0.00140 -1.18921 D41 3.12461 -0.00002 0.00039 0.00168 0.00207 3.12669 D42 1.06179 0.00005 -0.00067 0.00306 0.00240 1.06419 D43 3.06711 0.00004 0.00014 0.00192 0.00206 3.06917 D44 1.09915 0.00004 0.00037 0.00237 0.00274 1.10188 D45 -0.96368 0.00011 -0.00069 0.00375 0.00306 -0.96061 D46 -0.90627 -0.00008 -0.00160 -0.00208 -0.00368 -0.90995 D47 -3.06497 0.00000 -0.00129 -0.00106 -0.00235 -3.06731 D48 1.23367 0.00014 -0.00254 0.00117 -0.00137 1.23231 D49 1.10289 -0.00010 -0.00122 -0.00302 -0.00424 1.09865 D50 -1.05581 -0.00002 -0.00090 -0.00200 -0.00291 -1.05872 D51 -3.04036 0.00013 -0.00216 0.00023 -0.00193 -3.04228 D52 3.13392 -0.00014 -0.00088 -0.00361 -0.00450 3.12943 D53 0.97522 -0.00006 -0.00057 -0.00260 -0.00316 0.97206 D54 -1.00932 0.00009 -0.00182 -0.00037 -0.00218 -1.01150 D55 1.05050 -0.00003 -0.00117 -0.00687 -0.00803 1.04246 D56 3.14143 -0.00004 -0.00090 -0.00737 -0.00827 3.13316 D57 -1.04263 -0.00002 -0.00105 -0.00701 -0.00806 -1.05068 D58 -2.99840 -0.00004 -0.00177 -0.00648 -0.00825 -3.00665 D59 -0.90747 -0.00005 -0.00150 -0.00698 -0.00848 -0.91595 D60 1.19166 -0.00004 -0.00165 -0.00662 -0.00827 1.18339 D61 -1.00950 -0.00000 -0.00213 -0.00597 -0.00811 -1.01761 D62 1.08143 -0.00002 -0.00187 -0.00647 -0.00834 1.07309 D63 -3.10262 -0.00000 -0.00201 -0.00612 -0.00813 -3.11075 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.015874 0.001800 NO RMS Displacement 0.003238 0.001200 NO Predicted change in Energy=-5.504358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028295 -0.035005 -0.042857 2 6 0 0.011605 -0.049281 1.492261 3 6 0 1.434566 0.000988 2.068937 4 6 0 2.229062 1.192998 1.511949 5 6 0 2.256834 1.202641 -0.027425 6 6 0 0.837969 1.131241 -0.617699 7 1 0 0.888498 1.063381 -1.707484 8 17 0 -0.086911 2.711029 -0.337914 9 1 0 2.719945 0.255612 -0.353634 10 6 0 3.100712 2.348973 -0.593831 11 1 0 4.136239 2.268912 -0.243770 12 1 0 3.113810 2.332070 -1.690304 13 1 0 2.709532 3.321250 -0.278473 14 1 0 1.785946 2.132936 1.866890 15 1 0 3.259799 1.169965 1.888504 16 1 0 1.960850 -0.932777 1.819641 17 1 0 1.396574 0.052837 3.164173 18 1 0 -0.562334 0.813137 1.853411 19 1 0 -0.511991 -0.946822 1.843938 20 1 0 0.501762 -0.957601 -0.412247 21 1 0 -0.988816 -0.016291 -0.448303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535276 0.000000 3 C 2.537434 1.536196 0.000000 4 C 2.961214 2.541802 1.536993 0.000000 5 C 2.549194 2.986270 2.552416 1.539655 0.000000 6 C 1.531713 2.555081 2.975132 2.544475 1.538408 7 H 2.171954 3.499332 3.960836 3.489793 2.171251 8 Cl 2.764242 3.313391 3.930922 3.330186 2.804421 9 H 2.725073 3.291716 2.754248 2.144774 1.103516 10 C 3.927680 4.432379 3.921659 2.555457 1.532000 11 H 4.714191 5.039883 4.217953 2.806681 2.171613 12 H 4.223450 5.042145 4.731352 3.512077 2.185219 13 H 4.302208 4.666346 4.261456 2.822396 2.180932 14 H 3.381781 2.837377 2.170137 1.098099 2.162318 15 H 3.952813 3.492038 2.174980 1.097608 2.162821 16 H 2.830135 2.165016 1.100473 2.164609 2.838886 17 H 3.487829 2.173444 1.097121 2.173212 3.499771 18 H 2.159635 1.097088 2.166483 2.837743 3.411300 19 H 2.164097 1.097000 2.176707 3.493196 3.973485 20 H 1.100820 2.166206 2.818739 3.363208 2.809806 21 H 1.095103 2.183511 3.494220 3.957234 3.492445 6 7 8 9 10 6 C 0.000000 7 H 1.093064 0.000000 8 Cl 1.851868 2.354122 0.000000 9 H 2.092436 2.416525 3.729311 0.000000 10 C 2.569717 2.790494 3.218309 2.141224 0.000000 11 H 3.508946 3.760795 4.247272 2.464008 1.096024 12 H 2.787817 2.561617 3.495309 2.500699 1.096681 13 H 2.900683 3.233606 2.862864 3.066577 1.094438 14 H 2.841696 3.837383 2.950075 3.054084 2.798291 15 H 3.485371 4.308777 4.304913 2.480860 2.752700 16 H 3.385507 4.192278 4.703796 2.590680 4.230133 17 H 3.972097 5.001238 4.640186 3.763960 4.722174 18 H 2.858046 3.853247 2.937674 3.994401 4.665372 19 H 3.492906 4.314497 4.280310 4.089081 5.464120 20 H 2.125677 2.431372 3.716303 2.528963 4.209625 21 H 2.163947 2.505102 2.874699 3.719919 4.726510 11 12 13 14 15 11 H 0.000000 12 H 1.772515 0.000000 13 H 1.773165 1.770645 0.000000 14 H 3.161843 3.802171 2.620627 0.000000 15 H 2.553904 3.765590 3.102678 1.760689 0.000000 16 H 4.386433 4.930341 4.802016 3.071062 2.472556 17 H 4.902124 5.631141 4.925261 2.482210 2.519308 18 H 5.347339 5.327205 4.641193 2.693784 3.838913 19 H 6.025405 6.032283 5.753197 3.842649 4.325410 20 H 4.862940 4.390690 4.816711 4.049076 4.174537 21 H 5.615173 4.887628 4.984556 4.204593 4.991853 16 17 18 19 20 16 H 0.000000 17 H 1.760003 0.000000 18 H 3.068520 2.476585 0.000000 19 H 2.473000 2.526848 1.760705 0.000000 20 H 2.666623 3.822625 3.066109 2.473496 0.000000 21 H 3.831977 4.329532 2.483491 2.519448 1.763289 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937958 -1.048184 0.995261 2 6 0 -1.920577 -0.723050 -0.138678 3 6 0 -1.984633 0.787803 -0.409087 4 6 0 -0.588609 1.375726 -0.669493 5 6 0 0.395244 1.060679 0.472134 6 6 0 0.452713 -0.448102 0.767048 7 1 0 1.098626 -0.637191 1.628345 8 17 0 1.296303 -1.368811 -0.600455 9 1 0 -0.027255 1.488525 1.397440 10 6 0 1.771883 1.696973 0.255296 11 1 0 1.681295 2.787090 0.186687 12 1 0 2.453523 1.467301 1.083141 13 1 0 2.233499 1.335442 -0.668825 14 1 0 -0.185905 0.974093 -1.608823 15 1 0 -0.653826 2.464088 -0.795812 16 1 0 -2.434045 1.293535 0.458844 17 1 0 -2.643743 0.991143 -1.262259 18 1 0 -1.604293 -1.246648 -1.049398 19 1 0 -2.915258 -1.108094 0.117758 20 1 0 -1.312888 -0.621108 1.938043 21 1 0 -0.855256 -2.129465 1.147714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9868258 1.6213536 1.1324152 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 479.5060973076 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.79D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509388/Gau-16438.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000470 0.000004 0.001214 Ang= 0.15 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -734.793452222 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242258 0.000086785 -0.000034502 2 6 0.000020296 0.000015452 0.000015094 3 6 0.000003048 -0.000017363 -0.000051382 4 6 0.000010389 -0.000044426 0.000010524 5 6 -0.000014939 -0.000070105 0.000009398 6 6 -0.000218906 0.000218775 0.000144343 7 1 0.000008932 -0.000039713 0.000025544 8 17 0.000028621 -0.000017037 -0.000102604 9 1 0.000032459 -0.000011880 -0.000013556 10 6 -0.000073003 -0.000039915 0.000016370 11 1 -0.000018701 0.000007995 0.000012274 12 1 0.000011437 -0.000026210 -0.000022360 13 1 0.000007622 0.000018474 -0.000004733 14 1 0.000035365 0.000008815 0.000005839 15 1 -0.000012506 -0.000003972 0.000018130 16 1 0.000009777 -0.000006964 0.000001821 17 1 -0.000000208 0.000009825 -0.000004502 18 1 -0.000042275 -0.000001697 0.000017203 19 1 0.000013142 0.000025731 -0.000023300 20 1 -0.000030533 -0.000082796 -0.000014955 21 1 -0.000012274 -0.000029771 -0.000004647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242258 RMS 0.000061043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098449 RMS 0.000030785 Search for a local minimum. Step number 13 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 8 10 11 12 13 DE= -6.13D-06 DEPred=-5.50D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 2.0182D+00 9.1396D-02 Trust test= 1.11D+00 RLast= 3.05D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 -1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00283 0.00461 0.00516 0.00640 0.01809 Eigenvalues --- 0.01903 0.03259 0.03610 0.04008 0.04274 Eigenvalues --- 0.04718 0.04781 0.04802 0.05174 0.05450 Eigenvalues --- 0.05525 0.05560 0.05716 0.06554 0.07079 Eigenvalues --- 0.08112 0.08152 0.08198 0.08430 0.08599 Eigenvalues --- 0.08811 0.10663 0.11945 0.12964 0.15802 Eigenvalues --- 0.15915 0.15993 0.16050 0.17485 0.18598 Eigenvalues --- 0.19899 0.22343 0.27002 0.27597 0.27848 Eigenvalues --- 0.28607 0.29181 0.29490 0.32117 0.33656 Eigenvalues --- 0.33693 0.33765 0.33841 0.33867 0.33979 Eigenvalues --- 0.34009 0.34015 0.34114 0.34203 0.34439 Eigenvalues --- 0.34521 0.39542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-1.65240716D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26060 -0.14644 -0.19770 0.08354 Iteration 1 RMS(Cart)= 0.00146976 RMS(Int)= 0.00000931 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000906 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90125 -0.00001 -0.00009 -0.00006 -0.00015 2.90111 R2 2.89452 -0.00009 -0.00078 0.00048 -0.00029 2.89423 R3 2.08025 0.00006 0.00029 -0.00007 0.00022 2.08047 R4 2.06944 0.00001 -0.00009 0.00015 0.00006 2.06950 R5 2.90299 -0.00003 -0.00041 0.00029 -0.00012 2.90287 R6 2.07320 0.00003 0.00009 0.00005 0.00013 2.07333 R7 2.07303 -0.00003 -0.00008 -0.00002 -0.00010 2.07293 R8 2.90450 -0.00005 -0.00047 0.00036 -0.00013 2.90437 R9 2.07959 0.00001 -0.00007 0.00009 0.00002 2.07961 R10 2.07326 -0.00000 -0.00002 0.00002 -0.00000 2.07326 R11 2.90953 0.00000 -0.00024 0.00026 0.00002 2.90955 R12 2.07511 -0.00000 0.00009 -0.00004 0.00005 2.07516 R13 2.07418 -0.00001 -0.00009 0.00009 -0.00000 2.07417 R14 2.90717 0.00000 0.00026 -0.00009 0.00018 2.90735 R15 2.08534 0.00003 0.00007 0.00003 0.00010 2.08544 R16 2.89506 -0.00007 -0.00033 0.00008 -0.00026 2.89480 R17 2.06559 -0.00002 0.00061 -0.00056 0.00005 2.06564 R18 3.49952 -0.00004 -0.00096 0.00009 -0.00087 3.49865 R19 2.07119 -0.00001 -0.00004 0.00001 -0.00003 2.07116 R20 2.07243 0.00002 0.00001 0.00005 0.00007 2.07249 R21 2.06819 0.00001 -0.00001 0.00009 0.00008 2.06826 A1 1.96935 0.00005 0.00059 -0.00030 0.00033 1.96967 A2 1.90965 -0.00004 -0.00008 -0.00007 -0.00015 1.90950 A3 1.93934 -0.00001 0.00013 -0.00036 -0.00024 1.93911 A4 1.85963 0.00004 -0.00020 0.00075 0.00054 1.86018 A5 1.91665 -0.00003 -0.00017 0.00033 0.00014 1.91680 A6 1.86456 -0.00001 -0.00035 -0.00031 -0.00065 1.86391 A7 1.94441 -0.00003 -0.00012 -0.00014 -0.00024 1.94416 A8 1.90449 0.00001 0.00015 0.00015 0.00030 1.90478 A9 1.91065 -0.00000 0.00019 -0.00043 -0.00025 1.91039 A10 1.91271 0.00004 0.00002 0.00038 0.00040 1.91311 A11 1.92682 -0.00001 -0.00003 0.00005 0.00001 1.92683 A12 1.86287 -0.00001 -0.00021 -0.00000 -0.00021 1.86266 A13 1.94782 0.00002 -0.00010 0.00017 0.00008 1.94790 A14 1.90729 -0.00000 0.00004 -0.00000 0.00003 1.90732 A15 1.92220 -0.00000 0.00001 0.00002 0.00002 1.92223 A16 1.90579 -0.00001 0.00016 -0.00022 -0.00006 1.90573 A17 1.92092 -0.00000 -0.00021 0.00012 -0.00008 1.92084 A18 1.85752 0.00000 0.00012 -0.00012 0.00000 1.85752 A19 1.95682 -0.00005 0.00007 -0.00001 0.00008 1.95690 A20 1.91571 0.00004 0.00018 -0.00002 0.00015 1.91586 A21 1.92285 -0.00001 -0.00028 0.00012 -0.00017 1.92268 A22 1.90190 0.00001 0.00028 -0.00005 0.00022 1.90213 A23 1.90308 0.00004 -0.00013 0.00013 -0.00000 1.90307 A24 1.86086 -0.00002 -0.00012 -0.00019 -0.00030 1.86056 A25 1.94625 0.00006 0.00061 -0.00013 0.00051 1.94676 A26 1.87313 -0.00003 -0.00022 0.00019 -0.00003 1.87310 A27 1.96521 0.00002 0.00012 0.00004 0.00015 1.96537 A28 1.80679 0.00002 -0.00013 0.00011 -0.00004 1.80675 A29 1.98330 -0.00008 0.00010 -0.00059 -0.00050 1.98280 A30 1.87726 0.00001 -0.00061 0.00047 -0.00013 1.87713 A31 1.95937 -0.00010 -0.00064 0.00008 -0.00051 1.95886 A32 1.92979 -0.00001 -0.00056 -0.00009 -0.00067 1.92912 A33 1.90586 0.00010 0.00031 0.00086 0.00118 1.90704 A34 1.92068 0.00001 -0.00051 -0.00025 -0.00079 1.91989 A35 1.94235 0.00005 0.00104 -0.00023 0.00081 1.94315 A36 1.79946 -0.00005 0.00045 -0.00041 0.00005 1.79951 A37 1.92590 -0.00001 0.00023 -0.00031 -0.00008 1.92582 A38 1.94410 -0.00002 -0.00009 -0.00012 -0.00021 1.94389 A39 1.94048 0.00003 0.00003 0.00036 0.00040 1.94088 A40 1.88275 0.00001 -0.00011 0.00005 -0.00006 1.88270 A41 1.88658 -0.00001 -0.00019 -0.00000 -0.00019 1.88638 A42 1.88184 0.00001 0.00011 0.00002 0.00013 1.88197 D1 -0.92658 -0.00005 -0.00035 -0.00040 -0.00077 -0.92735 D2 1.18762 -0.00002 -0.00030 0.00008 -0.00022 1.18740 D3 -3.06270 -0.00003 -0.00036 -0.00008 -0.00044 -3.06315 D4 1.14044 0.00000 -0.00029 0.00030 0.00002 1.14046 D5 -3.02855 0.00004 -0.00023 0.00079 0.00056 -3.02799 D6 -0.99568 0.00003 -0.00029 0.00063 0.00034 -0.99534 D7 -3.08806 -0.00005 -0.00067 -0.00034 -0.00102 -3.08908 D8 -0.97386 -0.00001 -0.00062 0.00015 -0.00047 -0.97433 D9 1.05901 -0.00002 -0.00068 -0.00001 -0.00070 1.05831 D10 0.91481 0.00004 -0.00050 0.00075 0.00025 0.91506 D11 3.06707 -0.00002 -0.00206 0.00042 -0.00164 3.06543 D12 -1.24791 -0.00003 -0.00164 0.00036 -0.00129 -1.24919 D13 -1.18118 0.00003 -0.00064 0.00051 -0.00012 -1.18130 D14 0.97108 -0.00003 -0.00220 0.00018 -0.00201 0.96907 D15 2.93928 -0.00004 -0.00178 0.00013 -0.00166 2.93763 D16 3.08875 0.00004 -0.00003 0.00031 0.00029 3.08904 D17 -1.04217 -0.00002 -0.00159 -0.00002 -0.00160 -1.04377 D18 0.92603 -0.00003 -0.00117 -0.00008 -0.00125 0.92478 D19 0.94141 0.00001 0.00004 0.00007 0.00011 0.94152 D20 -1.16819 0.00001 -0.00012 0.00024 0.00011 -1.16808 D21 3.08039 0.00001 -0.00029 0.00037 0.00008 3.08047 D22 -1.16799 -0.00001 -0.00009 -0.00028 -0.00037 -1.16836 D23 3.00560 -0.00001 -0.00025 -0.00012 -0.00037 3.00523 D24 0.97100 -0.00001 -0.00041 0.00001 -0.00040 0.97059 D25 3.06819 -0.00002 0.00017 -0.00054 -0.00037 3.06782 D26 0.95859 -0.00001 0.00001 -0.00037 -0.00037 0.95822 D27 -1.07601 -0.00001 -0.00016 -0.00024 -0.00040 -1.07641 D28 -0.95571 0.00001 0.00027 0.00032 0.00058 -0.95513 D29 1.16063 0.00001 0.00079 0.00024 0.00102 1.16166 D30 -3.07853 0.00000 0.00058 0.00007 0.00065 -3.07789 D31 1.15476 0.00001 0.00035 0.00028 0.00063 1.15540 D32 -3.01208 0.00001 0.00088 0.00020 0.00108 -3.01100 D33 -0.96806 0.00000 0.00067 0.00003 0.00070 -0.96736 D34 -3.09543 0.00000 0.00047 0.00008 0.00055 -3.09488 D35 -0.97909 0.00000 0.00099 -0.00000 0.00099 -0.97809 D36 1.06493 -0.00000 0.00079 -0.00017 0.00062 1.06555 D37 0.93506 0.00004 -0.00047 -0.00026 -0.00073 0.93433 D38 -1.03223 0.00000 -0.00049 -0.00043 -0.00093 -1.03316 D39 -3.09473 0.00000 0.00031 -0.00115 -0.00084 -3.09557 D40 -1.18921 0.00002 -0.00093 -0.00019 -0.00112 -1.19033 D41 3.12669 -0.00002 -0.00095 -0.00036 -0.00133 3.12536 D42 1.06419 -0.00002 -0.00015 -0.00109 -0.00124 1.06295 D43 3.06917 0.00002 -0.00087 -0.00002 -0.00088 3.06829 D44 1.10188 -0.00002 -0.00089 -0.00019 -0.00109 1.10080 D45 -0.96061 -0.00002 -0.00009 -0.00091 -0.00100 -0.96161 D46 -0.90995 -0.00004 0.00090 -0.00037 0.00052 -0.90943 D47 -3.06731 0.00003 0.00247 -0.00013 0.00233 -3.06498 D48 1.23231 0.00005 0.00165 0.00064 0.00227 1.23458 D49 1.09865 -0.00004 0.00084 -0.00015 0.00070 1.09935 D50 -1.05872 0.00003 0.00242 0.00010 0.00251 -1.05621 D51 -3.04228 0.00005 0.00159 0.00086 0.00245 -3.03983 D52 3.12943 -0.00006 0.00008 0.00019 0.00028 3.12971 D53 0.97206 0.00001 0.00166 0.00044 0.00210 0.97416 D54 -1.01150 0.00003 0.00084 0.00120 0.00204 -1.00947 D55 1.04246 -0.00003 -0.00487 0.00042 -0.00446 1.03800 D56 3.13316 -0.00003 -0.00491 0.00020 -0.00472 3.12844 D57 -1.05068 -0.00002 -0.00481 0.00039 -0.00443 -1.05511 D58 -3.00665 0.00001 -0.00381 -0.00025 -0.00405 -3.01070 D59 -0.91595 0.00000 -0.00385 -0.00046 -0.00431 -0.92026 D60 1.18339 0.00001 -0.00375 -0.00027 -0.00401 1.17938 D61 -1.01761 -0.00001 -0.00430 -0.00014 -0.00444 -1.02204 D62 1.07309 -0.00001 -0.00434 -0.00036 -0.00470 1.06839 D63 -3.11075 -0.00000 -0.00424 -0.00017 -0.00440 -3.11515 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005966 0.001800 NO RMS Displacement 0.001470 0.001200 NO Predicted change in Energy=-8.097175D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028369 -0.034374 -0.042511 2 6 0 0.011650 -0.048899 1.492528 3 6 0 1.434707 0.000517 2.068863 4 6 0 2.229727 1.192192 1.512095 5 6 0 2.256600 1.202827 -0.027300 6 6 0 0.837603 1.131878 -0.617555 7 1 0 0.888969 1.062380 -1.707224 8 17 0 -0.086799 2.711946 -0.340822 9 1 0 2.719700 0.256032 -0.354373 10 6 0 3.099936 2.349414 -0.593628 11 1 0 4.134626 2.271748 -0.240612 12 1 0 3.116073 2.330069 -1.690054 13 1 0 2.706566 3.321855 -0.281380 14 1 0 1.787932 2.132359 1.868162 15 1 0 3.260664 1.167960 1.888022 16 1 0 1.960509 -0.933438 1.819215 17 1 0 1.397021 0.052132 3.164120 18 1 0 -0.562286 0.813419 1.854137 19 1 0 -0.512162 -0.946420 1.843768 20 1 0 0.501403 -0.957318 -0.411936 21 1 0 -0.988864 -0.016087 -0.447750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535199 0.000000 3 C 2.537105 1.536130 0.000000 4 C 2.960953 2.541763 1.536925 0.000000 5 C 2.548708 2.986051 2.552442 1.539666 0.000000 6 C 1.531561 2.555168 2.975458 2.545006 1.538502 7 H 2.171353 3.499007 3.960331 3.489771 2.170780 8 Cl 2.764874 3.315589 3.933626 3.333054 2.804863 9 H 2.724858 3.292045 2.754735 2.144801 1.103567 10 C 3.926920 4.431869 3.921627 2.555483 1.531863 11 H 4.713681 5.038662 4.216839 2.804650 2.171422 12 H 4.223612 5.042396 4.731095 3.511998 2.184975 13 H 4.300473 4.665973 4.262928 2.824781 2.181124 14 H 3.382523 2.837986 2.170207 1.098126 2.162511 15 H 3.952251 3.491884 2.174798 1.097606 2.162826 16 H 2.829753 2.164990 1.100483 2.164511 2.839176 17 H 3.487574 2.173403 1.097121 2.173091 3.499734 18 H 2.159838 1.097159 2.166772 2.838274 3.411387 19 H 2.163805 1.096947 2.176616 3.493083 3.973186 20 H 1.100937 2.166118 2.818310 3.362945 2.809785 21 H 1.095134 2.183297 3.493897 3.957305 3.492216 6 7 8 9 10 6 C 0.000000 7 H 1.093091 0.000000 8 Cl 1.851408 2.353772 0.000000 9 H 2.092525 2.414949 3.729361 0.000000 10 C 2.569264 2.790149 3.217239 2.141044 0.000000 11 H 3.508810 3.761358 4.245497 2.465374 1.096008 12 H 2.788789 2.562679 3.496376 2.498556 1.096716 13 H 2.898627 3.231396 2.859792 3.066720 1.094478 14 H 2.843040 3.838799 2.954682 3.054252 2.798013 15 H 3.485748 4.308350 4.307801 2.480442 2.753225 16 H 3.385897 4.191332 4.705959 2.591466 4.230511 17 H 3.972388 5.000872 4.643377 3.764419 4.722086 18 H 2.858385 3.853754 2.940805 3.994950 4.665051 19 H 3.492750 4.313699 4.282174 4.089334 5.463577 20 H 2.126041 2.430465 3.716791 2.529106 4.209497 21 H 2.163941 2.505120 2.875294 3.719706 4.726010 11 12 13 14 15 11 H 0.000000 12 H 1.772493 0.000000 13 H 1.773060 1.770790 0.000000 14 H 3.158058 3.803150 2.622846 0.000000 15 H 2.552105 3.764841 3.106862 1.760511 0.000000 16 H 4.386673 4.929582 4.803813 3.071041 2.472046 17 H 4.900345 5.630910 4.927217 2.481867 2.519259 18 H 5.345622 5.328399 4.640913 2.695055 3.839505 19 H 6.024441 6.032195 5.752794 3.843164 4.325134 20 H 4.863798 4.390558 4.815716 4.049705 4.173744 21 H 5.614913 4.888586 4.982544 4.205932 4.991622 16 17 18 19 20 16 H 0.000000 17 H 1.760011 0.000000 18 H 3.068750 2.476792 0.000000 19 H 2.472827 2.526939 1.760584 0.000000 20 H 2.666008 3.822212 3.066274 2.472981 0.000000 21 H 3.831379 4.329285 2.483693 2.518694 1.762979 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934751 -1.051393 0.993989 2 6 0 -1.918648 -0.729037 -0.139531 3 6 0 -1.988070 0.781771 -0.408483 4 6 0 -0.594290 1.374937 -0.668615 5 6 0 0.391265 1.061705 0.472060 6 6 0 0.453989 -0.447151 0.766017 7 1 0 1.099420 -0.633563 1.628291 8 17 0 1.302714 -1.364751 -0.599776 9 1 0 -0.031845 1.487571 1.398060 10 6 0 1.765847 1.702060 0.255094 11 1 0 1.671480 2.791620 0.183065 12 1 0 2.446972 1.477364 1.084772 13 1 0 2.230270 1.339596 -0.667300 14 1 0 -0.190641 0.976535 -1.608946 15 1 0 -0.663542 2.463248 -0.793197 16 1 0 -2.439080 1.285134 0.460010 17 1 0 -2.648035 0.983624 -1.261346 18 1 0 -1.601082 -1.251112 -1.050764 19 1 0 -2.911796 -1.117743 0.117096 20 1 0 -1.311327 -0.626350 1.937169 21 1 0 -0.848979 -2.132515 1.146098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9879107 1.6202622 1.1317076 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 479.4751340502 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.79D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509388/Gau-16438.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000110 0.000095 -0.001708 Ang= -0.20 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -734.793452899 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017515 0.000006230 -0.000033997 2 6 0.000006225 0.000026238 0.000010867 3 6 0.000001525 -0.000006486 0.000006945 4 6 -0.000003137 0.000019174 -0.000001916 5 6 -0.000026153 -0.000014930 0.000009370 6 6 -0.000021432 -0.000001939 -0.000015212 7 1 -0.000009074 0.000001918 0.000024594 8 17 -0.000011302 -0.000041412 0.000014659 9 1 0.000003890 0.000011592 0.000013005 10 6 0.000025547 0.000004376 -0.000002541 11 1 0.000009800 0.000000182 -0.000004733 12 1 -0.000000574 0.000001089 -0.000001877 13 1 0.000003738 -0.000024569 -0.000000201 14 1 0.000000410 0.000001845 -0.000012270 15 1 -0.000002441 -0.000002557 0.000002055 16 1 -0.000005647 -0.000004422 -0.000001916 17 1 0.000005629 0.000002151 0.000000036 18 1 0.000009712 -0.000002852 -0.000007668 19 1 0.000002021 -0.000004293 0.000005158 20 1 0.000006253 0.000023898 0.000001251 21 1 -0.000012505 0.000004767 -0.000005607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041412 RMS 0.000012781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052212 RMS 0.000010877 Search for a local minimum. Step number 14 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 8 10 11 12 13 14 DE= -6.78D-07 DEPred=-8.10D-07 R= 8.37D-01 Trust test= 8.37D-01 RLast= 1.57D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 -1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00290 0.00461 0.00517 0.00697 0.01844 Eigenvalues --- 0.01882 0.03258 0.03595 0.03979 0.04271 Eigenvalues --- 0.04691 0.04785 0.04807 0.05153 0.05444 Eigenvalues --- 0.05546 0.05580 0.05715 0.06376 0.06883 Eigenvalues --- 0.08111 0.08153 0.08203 0.08401 0.08581 Eigenvalues --- 0.08682 0.10862 0.11949 0.12929 0.15760 Eigenvalues --- 0.15970 0.15991 0.16186 0.17417 0.18972 Eigenvalues --- 0.19550 0.21953 0.27032 0.27554 0.27786 Eigenvalues --- 0.28616 0.29202 0.29515 0.31921 0.33657 Eigenvalues --- 0.33710 0.33779 0.33812 0.33928 0.33990 Eigenvalues --- 0.34009 0.34044 0.34120 0.34178 0.34453 Eigenvalues --- 0.34509 0.39500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-1.83952659D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65023 0.45031 -0.07628 -0.03565 0.01140 Iteration 1 RMS(Cart)= 0.00042880 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90111 0.00001 0.00001 0.00004 0.00005 2.90115 R2 2.89423 -0.00005 -0.00005 -0.00008 -0.00013 2.89410 R3 2.08047 -0.00002 -0.00001 -0.00003 -0.00004 2.08043 R4 2.06950 0.00001 -0.00003 0.00007 0.00003 2.06954 R5 2.90287 -0.00001 -0.00000 0.00002 0.00002 2.90289 R6 2.07333 -0.00001 -0.00003 0.00001 -0.00002 2.07330 R7 2.07293 0.00000 0.00002 -0.00002 0.00001 2.07294 R8 2.90437 -0.00001 -0.00002 0.00004 0.00002 2.90439 R9 2.07961 0.00000 -0.00003 0.00004 0.00001 2.07962 R10 2.07326 -0.00000 0.00000 -0.00000 -0.00000 2.07326 R11 2.90955 -0.00001 -0.00009 0.00003 -0.00006 2.90949 R12 2.07516 -0.00000 0.00001 -0.00002 -0.00001 2.07514 R13 2.07417 -0.00000 -0.00002 0.00002 -0.00000 2.07417 R14 2.90735 0.00002 -0.00002 0.00010 0.00008 2.90743 R15 2.08544 -0.00001 -0.00002 -0.00002 -0.00003 2.08541 R16 2.89480 0.00001 0.00004 -0.00002 0.00002 2.89482 R17 2.06564 -0.00003 0.00010 -0.00015 -0.00005 2.06560 R18 3.49865 -0.00003 0.00016 -0.00023 -0.00008 3.49858 R19 2.07116 0.00001 0.00000 0.00001 0.00002 2.07117 R20 2.07249 0.00000 -0.00002 0.00002 0.00000 2.07250 R21 2.06826 -0.00002 -0.00002 -0.00002 -0.00004 2.06822 A1 1.96967 -0.00001 -0.00002 -0.00014 -0.00015 1.96952 A2 1.90950 0.00001 0.00001 0.00008 0.00009 1.90959 A3 1.93911 0.00000 0.00013 -0.00009 0.00004 1.93915 A4 1.86018 -0.00000 -0.00025 0.00018 -0.00008 1.86010 A5 1.91680 -0.00000 -0.00000 0.00004 0.00004 1.91683 A6 1.86391 0.00000 0.00013 -0.00006 0.00008 1.86398 A7 1.94416 0.00001 0.00006 0.00001 0.00007 1.94424 A8 1.90478 -0.00001 -0.00012 0.00007 -0.00006 1.90473 A9 1.91039 0.00000 0.00014 -0.00013 0.00001 1.91041 A10 1.91311 0.00000 -0.00016 0.00014 -0.00002 1.91309 A11 1.92683 -0.00001 0.00005 -0.00009 -0.00004 1.92679 A12 1.86266 0.00000 0.00002 0.00001 0.00003 1.86269 A13 1.94790 -0.00001 0.00002 -0.00003 -0.00001 1.94789 A14 1.90732 -0.00000 -0.00005 0.00001 -0.00005 1.90727 A15 1.92223 0.00001 0.00002 0.00002 0.00004 1.92227 A16 1.90573 0.00001 0.00002 0.00002 0.00003 1.90575 A17 1.92084 -0.00000 -0.00000 -0.00001 -0.00001 1.92082 A18 1.85752 -0.00000 0.00000 -0.00000 0.00000 1.85752 A19 1.95690 0.00000 0.00001 -0.00010 -0.00008 1.95682 A20 1.91586 0.00001 -0.00003 0.00011 0.00008 1.91594 A21 1.92268 -0.00001 0.00005 -0.00007 -0.00002 1.92266 A22 1.90213 -0.00001 -0.00001 -0.00005 -0.00006 1.90206 A23 1.90307 0.00000 -0.00009 0.00014 0.00005 1.90312 A24 1.86056 0.00000 0.00008 -0.00003 0.00004 1.86060 A25 1.94676 -0.00001 -0.00017 0.00008 -0.00009 1.94668 A26 1.87310 0.00001 0.00002 -0.00010 -0.00008 1.87303 A27 1.96537 -0.00002 -0.00001 0.00006 0.00005 1.96542 A28 1.80675 -0.00000 -0.00005 0.00007 0.00002 1.80677 A29 1.98280 0.00003 0.00022 -0.00003 0.00019 1.98299 A30 1.87713 -0.00001 -0.00002 -0.00009 -0.00012 1.87702 A31 1.95886 0.00001 -0.00006 -0.00011 -0.00016 1.95871 A32 1.92912 -0.00001 0.00017 -0.00011 0.00006 1.92918 A33 1.90704 -0.00004 -0.00028 0.00010 -0.00017 1.90687 A34 1.91989 0.00000 0.00015 0.00000 0.00015 1.92003 A35 1.94315 0.00003 -0.00006 0.00021 0.00014 1.94329 A36 1.79951 0.00001 0.00008 -0.00009 -0.00001 1.79951 A37 1.92582 0.00001 0.00012 -0.00006 0.00006 1.92588 A38 1.94389 0.00000 0.00006 -0.00004 0.00002 1.94391 A39 1.94088 -0.00001 -0.00013 0.00004 -0.00009 1.94079 A40 1.88270 -0.00000 -0.00002 0.00001 -0.00001 1.88268 A41 1.88638 0.00000 0.00000 -0.00000 0.00000 1.88639 A42 1.88197 0.00000 -0.00003 0.00005 0.00002 1.88199 D1 -0.92735 -0.00001 0.00018 -0.00031 -0.00013 -0.92748 D2 1.18740 -0.00000 -0.00006 -0.00009 -0.00015 1.18725 D3 -3.06315 -0.00000 -0.00002 -0.00012 -0.00014 -3.06329 D4 1.14046 -0.00001 -0.00015 -0.00013 -0.00027 1.14018 D5 -3.02799 -0.00001 -0.00039 0.00010 -0.00029 -3.02827 D6 -0.99534 -0.00001 -0.00035 0.00007 -0.00028 -0.99562 D7 -3.08908 -0.00000 0.00010 -0.00020 -0.00010 -3.08918 D8 -0.97433 0.00000 -0.00014 0.00002 -0.00012 -0.97445 D9 1.05831 0.00000 -0.00011 -0.00000 -0.00011 1.05820 D10 0.91506 0.00000 0.00019 0.00025 0.00044 0.91550 D11 3.06543 0.00001 0.00047 0.00009 0.00056 3.06600 D12 -1.24919 -0.00001 0.00051 -0.00001 0.00049 -1.24870 D13 -1.18130 0.00000 0.00036 0.00012 0.00048 -1.18083 D14 0.96907 0.00000 0.00064 -0.00004 0.00060 0.96967 D15 2.93763 -0.00001 0.00068 -0.00015 0.00053 2.93815 D16 3.08904 0.00000 0.00034 0.00007 0.00041 3.08945 D17 -1.04377 0.00000 0.00062 -0.00009 0.00053 -1.04324 D18 0.92478 -0.00001 0.00066 -0.00020 0.00046 0.92524 D19 0.94152 -0.00000 -0.00029 0.00017 -0.00012 0.94139 D20 -1.16808 -0.00000 -0.00029 0.00017 -0.00012 -1.16820 D21 3.08047 -0.00000 -0.00027 0.00015 -0.00012 3.08035 D22 -1.16836 0.00000 -0.00008 -0.00001 -0.00009 -1.16845 D23 3.00523 -0.00000 -0.00007 -0.00001 -0.00008 3.00514 D24 0.97059 -0.00000 -0.00006 -0.00003 -0.00008 0.97051 D25 3.06782 0.00000 -0.00004 -0.00005 -0.00008 3.06773 D26 0.95822 -0.00000 -0.00003 -0.00005 -0.00008 0.95814 D27 -1.07641 -0.00000 -0.00002 -0.00006 -0.00008 -1.07650 D28 -0.95513 0.00000 0.00001 0.00006 0.00008 -0.95505 D29 1.16166 -0.00000 -0.00001 0.00001 -0.00000 1.16165 D30 -3.07789 0.00000 0.00008 -0.00000 0.00008 -3.07780 D31 1.15540 -0.00000 -0.00003 0.00006 0.00003 1.15543 D32 -3.01100 -0.00001 -0.00006 0.00001 -0.00005 -3.01105 D33 -0.96736 -0.00000 0.00004 -0.00000 0.00004 -0.96732 D34 -3.09488 0.00000 -0.00002 0.00006 0.00004 -3.09484 D35 -0.97809 -0.00000 -0.00005 0.00001 -0.00004 -0.97813 D36 1.06555 -0.00000 0.00005 -0.00000 0.00005 1.06560 D37 0.93433 -0.00000 0.00031 -0.00000 0.00031 0.93464 D38 -1.03316 -0.00000 0.00044 -0.00007 0.00037 -1.03278 D39 -3.09557 0.00001 0.00046 0.00008 0.00054 -3.09503 D40 -1.19033 -0.00001 0.00035 -0.00005 0.00031 -1.19003 D41 3.12536 -0.00001 0.00048 -0.00011 0.00037 3.12573 D42 1.06295 0.00001 0.00050 0.00003 0.00053 1.06349 D43 3.06829 -0.00001 0.00032 -0.00006 0.00026 3.06855 D44 1.10080 -0.00001 0.00045 -0.00012 0.00033 1.10112 D45 -0.96161 0.00001 0.00047 0.00002 0.00049 -0.96112 D46 -0.90943 -0.00001 -0.00041 -0.00019 -0.00060 -0.91003 D47 -3.06498 -0.00001 -0.00070 0.00003 -0.00067 -3.06566 D48 1.23458 -0.00003 -0.00085 0.00002 -0.00083 1.23375 D49 1.09935 -0.00000 -0.00048 -0.00024 -0.00072 1.09862 D50 -1.05621 0.00000 -0.00078 -0.00002 -0.00079 -1.05700 D51 -3.03983 -0.00002 -0.00092 -0.00003 -0.00095 -3.04078 D52 3.12971 -0.00000 -0.00044 -0.00032 -0.00075 3.12895 D53 0.97416 -0.00000 -0.00073 -0.00010 -0.00083 0.97333 D54 -1.00947 -0.00003 -0.00088 -0.00011 -0.00098 -1.01045 D55 1.03800 -0.00000 0.00024 -0.00003 0.00021 1.03821 D56 3.12844 0.00000 0.00034 -0.00008 0.00025 3.12869 D57 -1.05511 0.00000 0.00025 -0.00002 0.00023 -1.05488 D58 -3.01070 -0.00000 0.00019 0.00011 0.00030 -3.01040 D59 -0.92026 0.00000 0.00028 0.00005 0.00034 -0.91992 D60 1.17938 0.00000 0.00019 0.00012 0.00031 1.17969 D61 -1.02204 0.00000 0.00023 0.00012 0.00036 -1.02169 D62 1.06839 0.00001 0.00033 0.00007 0.00040 1.06879 D63 -3.11515 0.00000 0.00024 0.00013 0.00037 -3.11478 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002170 0.001800 NO RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-8.967867D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028498 -0.034449 -0.042678 2 6 0 0.011702 -0.049017 1.492385 3 6 0 1.434688 0.000684 2.068899 4 6 0 2.229571 1.192458 1.512115 5 6 0 2.256465 1.202912 -0.027249 6 6 0 0.837372 1.132121 -0.617406 7 1 0 0.888469 1.063173 -1.707099 8 17 0 -0.087435 2.711729 -0.339674 9 1 0 2.719357 0.255966 -0.354121 10 6 0 3.100244 2.349090 -0.593766 11 1 0 4.134984 2.271004 -0.240962 12 1 0 3.116161 2.329748 -1.690197 13 1 0 2.707330 3.321660 -0.281424 14 1 0 1.787630 2.132618 1.867996 15 1 0 3.260485 1.168373 1.888112 16 1 0 1.960637 -0.933224 1.819372 17 1 0 1.396899 0.052386 3.164149 18 1 0 -0.562425 0.813188 1.853924 19 1 0 -0.511946 -0.946652 1.843591 20 1 0 0.501976 -0.957109 -0.412183 21 1 0 -0.988720 -0.016467 -0.448018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535224 0.000000 3 C 2.537196 1.536141 0.000000 4 C 2.960980 2.541769 1.536936 0.000000 5 C 2.548555 2.985895 2.552353 1.539634 0.000000 6 C 1.531494 2.555002 2.975428 2.544940 1.538545 7 H 2.171318 3.498912 3.960480 3.489786 2.170906 8 Cl 2.764623 3.314813 3.932918 3.332540 2.804996 9 H 2.724346 3.291504 2.754373 2.144701 1.103549 10 C 3.926905 4.431934 3.921591 2.555505 1.531872 11 H 4.713561 5.038695 4.216801 2.804842 2.171481 12 H 4.223435 5.042322 4.731035 3.512018 2.185002 13 H 4.300768 4.666291 4.262924 2.824631 2.181050 14 H 3.382513 2.838051 2.170269 1.098119 2.162433 15 H 3.952273 3.491880 2.174790 1.097605 2.162835 16 H 2.829874 2.164969 1.100487 2.164545 2.839119 17 H 3.487664 2.173441 1.097120 2.173091 3.499655 18 H 2.159809 1.097146 2.166757 2.838296 3.411281 19 H 2.163840 1.096951 2.176602 3.493076 3.973004 20 H 1.100917 2.166190 2.818348 3.362758 2.809287 21 H 1.095151 2.183362 3.494005 3.957400 3.492156 6 7 8 9 10 6 C 0.000000 7 H 1.093067 0.000000 8 Cl 1.851368 2.353716 0.000000 9 H 2.092567 2.415426 3.729485 0.000000 10 C 2.569468 2.790169 3.218286 2.140951 0.000000 11 H 3.508991 3.761419 4.246505 2.465194 1.096018 12 H 2.788919 2.562637 3.497549 2.498624 1.096717 13 H 2.898915 3.231342 2.861140 3.066579 1.094455 14 H 2.842747 3.838425 2.953819 3.054135 2.798230 15 H 3.485744 4.308487 4.307382 2.480506 2.753087 16 H 3.386039 4.191794 4.705503 2.591120 4.230311 17 H 3.972286 5.000924 4.642427 3.764115 4.722093 18 H 2.858080 3.853371 2.939719 3.994503 4.665333 19 H 3.492629 4.313694 4.281426 4.088710 5.463565 20 H 2.125909 2.430581 3.716589 2.528181 4.208910 21 H 2.163922 2.504944 2.875258 3.719257 4.726175 11 12 13 14 15 11 H 0.000000 12 H 1.772494 0.000000 13 H 1.773052 1.770784 0.000000 14 H 3.158628 3.803235 2.622914 0.000000 15 H 2.552156 3.764826 3.106366 1.760532 0.000000 16 H 4.386324 4.929431 4.803638 3.071104 2.472052 17 H 4.900425 5.630889 4.927206 2.481944 2.519256 18 H 5.345974 5.328484 4.641492 2.695153 3.839526 19 H 6.024337 6.032049 5.753079 3.843247 4.325106 20 H 4.863001 4.389841 4.815449 4.049510 4.173535 21 H 5.614957 4.888535 4.983135 4.206020 4.991702 16 17 18 19 20 16 H 0.000000 17 H 1.760015 0.000000 18 H 3.068711 2.476784 0.000000 19 H 2.472737 2.526982 1.760594 0.000000 20 H 2.666101 3.822318 3.066291 2.473188 0.000000 21 H 3.831475 4.329396 2.483746 2.518736 1.763027 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935131 -1.050371 0.994633 2 6 0 -1.918855 -0.727844 -0.139023 3 6 0 -1.987294 0.782880 -0.408758 4 6 0 -0.593096 1.375010 -0.669080 5 6 0 0.392077 1.061577 0.471827 6 6 0 0.453945 -0.447306 0.766047 7 1 0 1.099613 -0.634133 1.628024 8 17 0 1.301138 -1.365960 -0.599934 9 1 0 -0.031100 1.487818 1.397603 10 6 0 1.766934 1.701475 0.255194 11 1 0 1.673033 2.791092 0.183276 12 1 0 2.447858 1.476412 1.084940 13 1 0 2.231303 1.338923 -0.667166 14 1 0 -0.189556 0.975909 -1.609153 15 1 0 -0.661643 2.463310 -0.794141 16 1 0 -2.438058 1.286933 0.459466 17 1 0 -2.647054 0.984758 -1.261773 18 1 0 -1.601634 -1.250572 -1.049987 19 1 0 -2.912275 -1.115735 0.117802 20 1 0 -1.311152 -0.624424 1.937604 21 1 0 -0.850162 -2.131489 1.147345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9872909 1.6206704 1.1318715 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 479.4823238810 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.79D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509388/Gau-16438.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000106 -0.000046 0.000346 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -734.793452982 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012266 -0.000001278 -0.000013132 2 6 -0.000001462 0.000004197 0.000013558 3 6 -0.000003128 -0.000001295 -0.000002522 4 6 0.000000268 0.000009875 0.000003637 5 6 -0.000015839 -0.000019073 -0.000009519 6 6 -0.000000657 0.000013826 -0.000005664 7 1 0.000004502 -0.000003335 0.000010544 8 17 0.000011199 -0.000008757 0.000001979 9 1 -0.000000983 -0.000000778 0.000001050 10 6 -0.000001958 0.000005504 -0.000002539 11 1 -0.000001100 -0.000002246 -0.000001555 12 1 -0.000001976 -0.000000498 -0.000000541 13 1 -0.000000234 0.000000296 -0.000000456 14 1 0.000000894 -0.000000515 -0.000001220 15 1 -0.000001211 -0.000000432 0.000000417 16 1 -0.000000619 0.000001771 -0.000000990 17 1 -0.000000410 0.000000408 -0.000000464 18 1 0.000003371 -0.000002972 -0.000004426 19 1 0.000001038 -0.000001629 0.000004278 20 1 -0.000001299 0.000005015 0.000004109 21 1 -0.000002664 0.000001914 0.000003453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019073 RMS 0.000005813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022254 RMS 0.000003373 Search for a local minimum. Step number 15 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 8 10 11 12 13 14 15 DE= -8.27D-08 DEPred=-8.97D-08 R= 9.23D-01 Trust test= 9.23D-01 RLast= 3.34D-03 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 1 1 -1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00295 0.00463 0.00519 0.00709 0.01862 Eigenvalues --- 0.01917 0.03300 0.03589 0.03956 0.04262 Eigenvalues --- 0.04699 0.04778 0.04803 0.05145 0.05441 Eigenvalues --- 0.05528 0.05558 0.05720 0.06481 0.06907 Eigenvalues --- 0.08113 0.08152 0.08203 0.08416 0.08671 Eigenvalues --- 0.08753 0.10947 0.11923 0.12994 0.15868 Eigenvalues --- 0.15983 0.15993 0.16372 0.17463 0.19182 Eigenvalues --- 0.19904 0.22047 0.27015 0.27523 0.28001 Eigenvalues --- 0.28809 0.29101 0.30656 0.31539 0.33651 Eigenvalues --- 0.33713 0.33774 0.33826 0.33914 0.33989 Eigenvalues --- 0.34016 0.34096 0.34129 0.34199 0.34457 Eigenvalues --- 0.34651 0.39025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-5.17929372D-09. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 0.90446 0.03767 0.06320 -0.00574 0.00041 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00007332 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90115 0.00001 0.00000 0.00002 0.00003 2.90118 R2 2.89410 -0.00001 0.00003 -0.00004 -0.00001 2.89410 R3 2.08043 -0.00001 -0.00001 -0.00001 -0.00002 2.08041 R4 2.06954 0.00000 -0.00001 0.00001 0.00001 2.06954 R5 2.90289 -0.00001 0.00001 -0.00003 -0.00002 2.90287 R6 2.07330 -0.00001 -0.00000 -0.00002 -0.00002 2.07329 R7 2.07294 0.00000 0.00001 0.00000 0.00001 2.07295 R8 2.90439 -0.00000 0.00001 -0.00001 -0.00000 2.90439 R9 2.07962 -0.00000 -0.00000 -0.00000 -0.00000 2.07962 R10 2.07326 -0.00000 0.00000 -0.00000 -0.00000 2.07326 R11 2.90949 0.00000 0.00000 0.00000 0.00000 2.90949 R12 2.07514 -0.00000 0.00000 -0.00001 -0.00000 2.07514 R13 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 R14 2.90743 -0.00002 -0.00002 -0.00004 -0.00005 2.90738 R15 2.08541 -0.00000 -0.00000 -0.00000 -0.00000 2.08540 R16 2.89482 0.00000 0.00002 -0.00001 0.00001 2.89483 R17 2.06560 -0.00001 0.00000 -0.00002 -0.00002 2.06558 R18 3.49858 -0.00001 0.00004 -0.00009 -0.00005 3.49853 R19 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 R20 2.07250 -0.00000 -0.00000 0.00000 -0.00000 2.07249 R21 2.06822 0.00000 -0.00000 0.00000 -0.00000 2.06822 A1 1.96952 0.00000 -0.00000 0.00001 0.00001 1.96953 A2 1.90959 -0.00000 -0.00001 0.00001 -0.00000 1.90959 A3 1.93915 -0.00000 0.00001 -0.00004 -0.00003 1.93912 A4 1.86010 -0.00000 -0.00001 -0.00000 -0.00001 1.86008 A5 1.91683 0.00000 -0.00001 0.00001 0.00000 1.91683 A6 1.86398 0.00000 0.00002 0.00001 0.00003 1.86401 A7 1.94424 -0.00000 0.00001 -0.00001 -0.00000 1.94423 A8 1.90473 -0.00000 -0.00001 -0.00002 -0.00003 1.90470 A9 1.91041 0.00000 0.00001 0.00002 0.00003 1.91044 A10 1.91309 0.00000 -0.00003 0.00003 0.00001 1.91309 A11 1.92679 -0.00000 0.00001 -0.00003 -0.00002 1.92677 A12 1.86269 0.00000 0.00001 0.00001 0.00001 1.86270 A13 1.94789 -0.00000 0.00000 -0.00000 -0.00000 1.94789 A14 1.90727 0.00000 -0.00000 -0.00001 -0.00001 1.90726 A15 1.92227 -0.00000 -0.00000 0.00000 0.00000 1.92227 A16 1.90575 -0.00000 -0.00000 -0.00000 -0.00001 1.90575 A17 1.92082 0.00000 0.00001 0.00001 0.00001 1.92084 A18 1.85752 0.00000 -0.00000 0.00001 0.00001 1.85753 A19 1.95682 -0.00000 0.00001 -0.00004 -0.00003 1.95678 A20 1.91594 0.00000 -0.00002 0.00004 0.00002 1.91596 A21 1.92266 -0.00000 0.00002 -0.00003 -0.00001 1.92265 A22 1.90206 0.00000 -0.00000 0.00000 0.00000 1.90207 A23 1.90312 0.00000 -0.00001 0.00003 0.00001 1.90314 A24 1.86060 -0.00000 0.00001 -0.00000 0.00001 1.86061 A25 1.94668 0.00000 -0.00003 0.00001 -0.00002 1.94666 A26 1.87303 -0.00000 0.00001 0.00002 0.00003 1.87306 A27 1.96542 -0.00000 -0.00001 -0.00001 -0.00002 1.96539 A28 1.80677 0.00000 0.00000 0.00003 0.00003 1.80680 A29 1.98299 -0.00001 0.00002 -0.00006 -0.00005 1.98295 A30 1.87702 0.00000 0.00001 0.00002 0.00004 1.87705 A31 1.95871 -0.00000 0.00005 -0.00006 -0.00002 1.95869 A32 1.92918 0.00000 0.00003 -0.00003 0.00001 1.92918 A33 1.90687 0.00001 -0.00005 0.00007 0.00002 1.90689 A34 1.92003 -0.00000 0.00002 -0.00005 -0.00003 1.92001 A35 1.94329 -0.00001 -0.00005 0.00002 -0.00003 1.94326 A36 1.79951 0.00000 -0.00001 0.00006 0.00005 1.79955 A37 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A38 1.94391 -0.00000 0.00001 -0.00001 0.00000 1.94392 A39 1.94079 -0.00000 -0.00001 -0.00000 -0.00001 1.94078 A40 1.88268 0.00000 0.00000 0.00000 0.00000 1.88269 A41 1.88639 0.00000 0.00001 -0.00000 0.00001 1.88639 A42 1.88199 0.00000 -0.00001 0.00001 -0.00000 1.88199 D1 -0.92748 0.00000 0.00007 -0.00002 0.00006 -0.92743 D2 1.18725 0.00000 0.00004 0.00000 0.00004 1.18729 D3 -3.06329 0.00000 0.00004 0.00001 0.00006 -3.06323 D4 1.14018 0.00000 0.00005 -0.00001 0.00005 1.14023 D5 -3.02827 -0.00000 0.00001 0.00002 0.00003 -3.02824 D6 -0.99562 0.00000 0.00002 0.00002 0.00004 -0.99558 D7 -3.08918 0.00000 0.00008 -0.00002 0.00006 -3.08911 D8 -0.97445 -0.00000 0.00004 0.00001 0.00005 -0.97440 D9 1.05820 0.00000 0.00005 0.00001 0.00006 1.05827 D10 0.91550 0.00000 -0.00005 0.00006 0.00000 0.91550 D11 3.06600 -0.00000 0.00003 -0.00007 -0.00004 3.06596 D12 -1.24870 0.00001 0.00001 0.00002 0.00004 -1.24867 D13 -1.18083 0.00000 -0.00003 0.00004 0.00001 -1.18082 D14 0.96967 -0.00000 0.00005 -0.00009 -0.00003 0.96963 D15 2.93815 0.00001 0.00003 0.00001 0.00004 2.93819 D16 3.08945 -0.00000 -0.00005 0.00003 -0.00002 3.08943 D17 -1.04324 -0.00000 0.00004 -0.00010 -0.00006 -1.04330 D18 0.92524 0.00000 0.00002 -0.00001 0.00001 0.92526 D19 0.94139 -0.00000 -0.00002 -0.00002 -0.00003 0.94136 D20 -1.16820 -0.00000 -0.00001 -0.00000 -0.00001 -1.16822 D21 3.08035 -0.00000 -0.00001 -0.00001 -0.00002 3.08034 D22 -1.16845 0.00000 0.00001 -0.00001 0.00001 -1.16844 D23 3.00514 0.00000 0.00002 0.00001 0.00002 3.00517 D24 0.97051 0.00000 0.00002 -0.00000 0.00002 0.97053 D25 3.06773 0.00000 0.00001 -0.00002 -0.00000 3.06773 D26 0.95814 0.00000 0.00002 -0.00001 0.00001 0.95815 D27 -1.07650 0.00000 0.00002 -0.00001 0.00001 -1.07648 D28 -0.95505 -0.00000 -0.00003 -0.00002 -0.00005 -0.95511 D29 1.16165 -0.00000 -0.00005 -0.00001 -0.00006 1.16160 D30 -3.07780 -0.00000 -0.00003 -0.00001 -0.00004 -3.07785 D31 1.15543 -0.00000 -0.00004 -0.00003 -0.00007 1.15536 D32 -3.01105 -0.00000 -0.00005 -0.00003 -0.00008 -3.01113 D33 -0.96732 -0.00000 -0.00004 -0.00003 -0.00006 -0.96738 D34 -3.09484 0.00000 -0.00004 -0.00002 -0.00006 -3.09490 D35 -0.97813 0.00000 -0.00005 -0.00002 -0.00007 -0.97820 D36 1.06560 0.00000 -0.00004 -0.00002 -0.00005 1.06555 D37 0.93464 0.00000 0.00002 0.00009 0.00011 0.93476 D38 -1.03278 0.00000 0.00003 0.00004 0.00007 -1.03272 D39 -3.09503 -0.00000 0.00001 0.00000 0.00001 -3.09501 D40 -1.19003 0.00000 0.00004 0.00007 0.00011 -1.18992 D41 3.12573 0.00000 0.00005 0.00001 0.00007 3.12580 D42 1.06349 -0.00000 0.00004 -0.00002 0.00001 1.06350 D43 3.06855 0.00000 0.00004 0.00005 0.00009 3.06864 D44 1.10112 -0.00000 0.00005 0.00000 0.00005 1.10117 D45 -0.96112 -0.00000 0.00003 -0.00004 -0.00001 -0.96113 D46 -0.91003 -0.00000 0.00001 -0.00010 -0.00009 -0.91012 D47 -3.06566 -0.00000 -0.00008 0.00001 -0.00007 -3.06572 D48 1.23375 -0.00000 -0.00005 -0.00004 -0.00009 1.23366 D49 1.09862 -0.00000 0.00001 -0.00005 -0.00004 1.09858 D50 -1.05700 0.00000 -0.00008 0.00006 -0.00002 -1.05702 D51 -3.04078 0.00000 -0.00005 0.00001 -0.00005 -3.04083 D52 3.12895 0.00000 0.00003 -0.00004 -0.00000 3.12895 D53 0.97333 0.00000 -0.00006 0.00008 0.00002 0.97335 D54 -1.01045 0.00000 -0.00003 0.00002 -0.00001 -1.01046 D55 1.03821 0.00000 0.00020 0.00004 0.00024 1.03845 D56 3.12869 0.00000 0.00021 0.00004 0.00025 3.12894 D57 -1.05488 0.00000 0.00020 0.00005 0.00024 -1.05464 D58 -3.01040 0.00000 0.00017 -0.00001 0.00016 -3.01024 D59 -0.91992 0.00000 0.00018 -0.00001 0.00017 -0.91975 D60 1.17969 0.00000 0.00017 -0.00001 0.00016 1.17985 D61 -1.02169 0.00000 0.00019 0.00001 0.00020 -1.02149 D62 1.06879 0.00000 0.00020 0.00000 0.00020 1.06899 D63 -3.11478 -0.00000 0.00019 0.00001 0.00019 -3.11459 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000330 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-4.473890D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5315 -DE/DX = 0.0 ! ! R3 R(1,20) 1.1009 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5361 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,19) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5369 -DE/DX = 0.0 ! ! R9 R(3,16) 1.1005 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5396 -DE/DX = 0.0 ! ! R12 R(4,14) 1.0981 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0976 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5385 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1035 -DE/DX = 0.0 ! ! R16 R(5,10) 1.5319 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0931 -DE/DX = 0.0 ! ! R18 R(6,8) 1.8514 -DE/DX = 0.0 ! ! R19 R(10,11) 1.096 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0967 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.845 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.4115 -DE/DX = 0.0 ! ! A3 A(2,1,21) 111.105 -DE/DX = 0.0 ! ! A4 A(6,1,20) 106.5757 -DE/DX = 0.0 ! ! A5 A(6,1,21) 109.8264 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.7984 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3965 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.1329 -DE/DX = 0.0 ! ! A9 A(1,2,19) 109.4582 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.6119 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.3968 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.7243 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.6058 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.2788 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.1377 -DE/DX = 0.0 ! ! A16 A(4,3,16) 109.1917 -DE/DX = 0.0 ! ! A17 A(4,3,17) 110.0551 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.428 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.1173 -DE/DX = 0.0 ! ! A20 A(3,4,14) 109.7753 -DE/DX = 0.0 ! ! A21 A(3,4,15) 110.1603 -DE/DX = 0.0 ! ! A22 A(5,4,14) 108.9803 -DE/DX = 0.0 ! ! A23 A(5,4,15) 109.041 -DE/DX = 0.0 ! ! A24 A(14,4,15) 106.6048 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.5363 -DE/DX = 0.0 ! ! A26 A(4,5,9) 107.3164 -DE/DX = 0.0 ! ! A27 A(4,5,10) 112.61 -DE/DX = 0.0 ! ! A28 A(6,5,9) 103.5205 -DE/DX = 0.0 ! ! A29 A(6,5,10) 113.617 -DE/DX = 0.0 ! ! A30 A(9,5,10) 107.5451 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.2256 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.5336 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.2555 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.0099 -DE/DX = 0.0 ! ! A35 A(5,6,8) 111.3425 -DE/DX = 0.0 ! ! A36 A(7,6,8) 103.1041 -DE/DX = 0.0 ! ! A37 A(5,10,11) 110.3448 -DE/DX = 0.0 ! ! A38 A(5,10,12) 111.3781 -DE/DX = 0.0 ! ! A39 A(5,10,13) 111.199 -DE/DX = 0.0 ! ! A40 A(11,10,12) 107.8697 -DE/DX = 0.0 ! ! A41 A(11,10,13) 108.0821 -DE/DX = 0.0 ! ! A42 A(12,10,13) 107.83 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.1408 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 68.0241 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -175.5135 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 65.3277 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -173.5073 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -57.045 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -176.9967 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -55.8318 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 60.6306 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 52.4543 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 175.6686 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -71.5454 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -67.6564 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 55.5578 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 168.3438 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 177.0122 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -59.7735 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 53.0125 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 53.9379 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -66.933 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 176.4911 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -66.947 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 172.182 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 55.6062 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 175.7681 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 54.8972 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -61.6786 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.7206 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 66.5578 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -176.3452 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 66.2011 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -172.5205 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -55.4235 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -177.3211 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -56.0427 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 61.0542 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 53.5512 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -59.1742 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) -177.3321 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -68.1835 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 179.0912 -DE/DX = 0.0 ! ! D42 D(14,4,5,10) 60.9333 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 175.8151 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 63.0897 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) -55.0682 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -52.1411 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -175.6492 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 70.6885 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 62.9466 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -60.5615 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -174.2239 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) 179.2758 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 55.7678 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -57.8946 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) 59.4851 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 179.2606 -DE/DX = 0.0 ! ! D57 D(4,5,10,13) -60.4404 -DE/DX = 0.0 ! ! D58 D(6,5,10,11) -172.483 -DE/DX = 0.0 ! ! D59 D(6,5,10,12) -52.7075 -DE/DX = 0.0 ! ! D60 D(6,5,10,13) 67.5915 -DE/DX = 0.0 ! ! D61 D(9,5,10,11) -58.5384 -DE/DX = 0.0 ! ! D62 D(9,5,10,12) 61.2372 -DE/DX = 0.0 ! ! D63 D(9,5,10,13) -178.4638 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028498 -0.034449 -0.042678 2 6 0 0.011702 -0.049017 1.492385 3 6 0 1.434688 0.000684 2.068899 4 6 0 2.229571 1.192458 1.512115 5 6 0 2.256465 1.202912 -0.027249 6 6 0 0.837372 1.132121 -0.617406 7 1 0 0.888469 1.063173 -1.707099 8 17 0 -0.087435 2.711729 -0.339674 9 1 0 2.719357 0.255966 -0.354121 10 6 0 3.100244 2.349090 -0.593766 11 1 0 4.134984 2.271004 -0.240962 12 1 0 3.116161 2.329748 -1.690197 13 1 0 2.707330 3.321660 -0.281424 14 1 0 1.787630 2.132618 1.867996 15 1 0 3.260485 1.168373 1.888112 16 1 0 1.960637 -0.933224 1.819372 17 1 0 1.396899 0.052386 3.164149 18 1 0 -0.562425 0.813188 1.853924 19 1 0 -0.511946 -0.946652 1.843591 20 1 0 0.501976 -0.957109 -0.412183 21 1 0 -0.988720 -0.016467 -0.448018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535224 0.000000 3 C 2.537196 1.536141 0.000000 4 C 2.960980 2.541769 1.536936 0.000000 5 C 2.548555 2.985895 2.552353 1.539634 0.000000 6 C 1.531494 2.555002 2.975428 2.544940 1.538545 7 H 2.171318 3.498912 3.960480 3.489786 2.170906 8 Cl 2.764623 3.314813 3.932918 3.332540 2.804996 9 H 2.724346 3.291504 2.754373 2.144701 1.103549 10 C 3.926905 4.431934 3.921591 2.555505 1.531872 11 H 4.713561 5.038695 4.216801 2.804842 2.171481 12 H 4.223435 5.042322 4.731035 3.512018 2.185002 13 H 4.300768 4.666291 4.262924 2.824631 2.181050 14 H 3.382513 2.838051 2.170269 1.098119 2.162433 15 H 3.952273 3.491880 2.174790 1.097605 2.162835 16 H 2.829874 2.164969 1.100487 2.164545 2.839119 17 H 3.487664 2.173441 1.097120 2.173091 3.499655 18 H 2.159809 1.097146 2.166757 2.838296 3.411281 19 H 2.163840 1.096951 2.176602 3.493076 3.973004 20 H 1.100917 2.166190 2.818348 3.362758 2.809287 21 H 1.095151 2.183362 3.494005 3.957400 3.492156 6 7 8 9 10 6 C 0.000000 7 H 1.093067 0.000000 8 Cl 1.851368 2.353716 0.000000 9 H 2.092567 2.415426 3.729485 0.000000 10 C 2.569468 2.790169 3.218286 2.140951 0.000000 11 H 3.508991 3.761419 4.246505 2.465194 1.096018 12 H 2.788919 2.562637 3.497549 2.498624 1.096717 13 H 2.898915 3.231342 2.861140 3.066579 1.094455 14 H 2.842747 3.838425 2.953819 3.054135 2.798230 15 H 3.485744 4.308487 4.307382 2.480506 2.753087 16 H 3.386039 4.191794 4.705503 2.591120 4.230311 17 H 3.972286 5.000924 4.642427 3.764115 4.722093 18 H 2.858080 3.853371 2.939719 3.994503 4.665333 19 H 3.492629 4.313694 4.281426 4.088710 5.463565 20 H 2.125909 2.430581 3.716589 2.528181 4.208910 21 H 2.163922 2.504944 2.875258 3.719257 4.726175 11 12 13 14 15 11 H 0.000000 12 H 1.772494 0.000000 13 H 1.773052 1.770784 0.000000 14 H 3.158628 3.803235 2.622914 0.000000 15 H 2.552156 3.764826 3.106366 1.760532 0.000000 16 H 4.386324 4.929431 4.803638 3.071104 2.472052 17 H 4.900425 5.630889 4.927206 2.481944 2.519256 18 H 5.345974 5.328484 4.641492 2.695153 3.839526 19 H 6.024337 6.032049 5.753079 3.843247 4.325106 20 H 4.863001 4.389841 4.815449 4.049510 4.173535 21 H 5.614957 4.888535 4.983135 4.206020 4.991702 16 17 18 19 20 16 H 0.000000 17 H 1.760015 0.000000 18 H 3.068711 2.476784 0.000000 19 H 2.472737 2.526982 1.760594 0.000000 20 H 2.666101 3.822318 3.066291 2.473188 0.000000 21 H 3.831475 4.329396 2.483746 2.518736 1.763027 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935131 -1.050371 0.994633 2 6 0 -1.918855 -0.727844 -0.139023 3 6 0 -1.987294 0.782880 -0.408758 4 6 0 -0.593096 1.375010 -0.669080 5 6 0 0.392077 1.061577 0.471827 6 6 0 0.453945 -0.447306 0.766047 7 1 0 1.099613 -0.634133 1.628024 8 17 0 1.301138 -1.365960 -0.599934 9 1 0 -0.031100 1.487818 1.397603 10 6 0 1.766934 1.701475 0.255194 11 1 0 1.673033 2.791092 0.183276 12 1 0 2.447858 1.476412 1.084940 13 1 0 2.231303 1.338923 -0.667166 14 1 0 -0.189556 0.975909 -1.609153 15 1 0 -0.661643 2.463310 -0.794141 16 1 0 -2.438058 1.286933 0.459466 17 1 0 -2.647054 0.984758 -1.261773 18 1 0 -1.601634 -1.250572 -1.049987 19 1 0 -2.912275 -1.115735 0.117802 20 1 0 -1.311152 -0.624424 1.937604 21 1 0 -0.850162 -2.131489 1.147345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9872909 1.6206704 1.1318715 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52010 -10.24566 -10.19942 -10.19225 -10.18225 Alpha occ. eigenvalues -- -10.18190 -10.18064 -10.17513 -9.43643 -7.19994 Alpha occ. eigenvalues -- -7.19084 -7.19074 -0.86414 -0.79961 -0.76815 Alpha occ. eigenvalues -- -0.73161 -0.67586 -0.61284 -0.59233 -0.54166 Alpha occ. eigenvalues -- -0.48708 -0.45704 -0.44534 -0.44079 -0.41799 Alpha occ. eigenvalues -- -0.39424 -0.38908 -0.37359 -0.36330 -0.35303 Alpha occ. eigenvalues -- -0.33767 -0.32323 -0.31363 -0.31056 -0.28397 Alpha occ. eigenvalues -- -0.28163 Alpha virt. eigenvalues -- 0.02867 0.07481 0.10820 0.11912 0.13183 Alpha virt. eigenvalues -- 0.15062 0.15485 0.16075 0.16806 0.16976 Alpha virt. eigenvalues -- 0.18014 0.18499 0.18868 0.19251 0.20216 Alpha virt. eigenvalues -- 0.23620 0.25118 0.26049 0.26692 0.27180 Alpha virt. eigenvalues -- 0.28125 0.41317 0.44194 0.47491 0.48953 Alpha virt. eigenvalues -- 0.49955 0.51323 0.52973 0.55068 0.56540 Alpha virt. eigenvalues -- 0.58003 0.58914 0.62712 0.64411 0.65938 Alpha virt. eigenvalues -- 0.66677 0.69418 0.70273 0.72643 0.74958 Alpha virt. eigenvalues -- 0.75903 0.78308 0.82065 0.83106 0.86171 Alpha virt. eigenvalues -- 0.86359 0.87469 0.88285 0.89370 0.90602 Alpha virt. eigenvalues -- 0.90873 0.91891 0.92757 0.93496 0.95623 Alpha virt. eigenvalues -- 0.95866 0.97149 0.97984 0.99997 1.01586 Alpha virt. eigenvalues -- 1.06994 1.08591 1.10696 1.17132 1.23824 Alpha virt. eigenvalues -- 1.34731 1.39425 1.40672 1.43404 1.46658 Alpha virt. eigenvalues -- 1.52357 1.60995 1.69228 1.69903 1.72606 Alpha virt. eigenvalues -- 1.74265 1.80368 1.85598 1.88366 1.88943 Alpha virt. eigenvalues -- 1.91140 1.93981 1.97286 1.98823 2.01245 Alpha virt. eigenvalues -- 2.03438 2.06290 2.10308 2.15250 2.18586 Alpha virt. eigenvalues -- 2.19687 2.24177 2.29195 2.30956 2.37046 Alpha virt. eigenvalues -- 2.38150 2.39124 2.42291 2.44866 2.52272 Alpha virt. eigenvalues -- 2.61142 2.62853 2.70547 2.71345 2.78412 Alpha virt. eigenvalues -- 2.79824 4.09469 4.21517 4.23226 4.31061 Alpha virt. eigenvalues -- 4.35235 4.54372 4.55432 4.61172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070648 0.379493 -0.045738 -0.015535 -0.035509 0.348706 2 C 0.379493 4.998777 0.381846 -0.039939 -0.017353 -0.041075 3 C -0.045738 0.381846 4.997433 0.371705 -0.033915 -0.012315 4 C -0.015535 -0.039939 0.371705 5.033660 0.385965 -0.044601 5 C -0.035509 -0.017353 -0.033915 0.385965 4.946009 0.347183 6 C 0.348706 -0.041075 -0.012315 -0.044601 0.347183 5.177588 7 H -0.039643 0.004693 -0.000178 0.005445 -0.040983 0.367877 8 Cl -0.060843 -0.007426 -0.000104 -0.007687 -0.057413 0.229916 9 H -0.003288 -0.001257 -0.002538 -0.047783 0.366516 -0.046915 10 C 0.004445 0.000207 0.004076 -0.046558 0.378010 -0.046581 11 H -0.000131 0.000003 0.000019 -0.003932 -0.028838 0.005105 12 H 0.000033 0.000004 -0.000166 0.004682 -0.029757 -0.003831 13 H 0.000077 -0.000016 0.000075 -0.005079 -0.030435 -0.007512 14 H -0.000321 -0.004035 -0.036626 0.373594 -0.038620 -0.008195 15 H 0.000046 0.004657 -0.031639 0.367271 -0.035026 0.005614 16 H -0.003653 -0.042394 0.372222 -0.041622 -0.004961 -0.001194 17 H 0.004853 -0.032715 0.369424 -0.031111 0.004306 0.000118 18 H -0.038922 0.377941 -0.037689 -0.003651 -0.000669 -0.005953 19 H -0.033468 0.370039 -0.032469 0.004665 0.000180 0.004969 20 H 0.358833 -0.039161 -0.003457 -0.000726 -0.003560 -0.036030 21 H 0.371144 -0.031268 0.004587 0.000029 0.004613 -0.033878 7 8 9 10 11 12 1 C -0.039643 -0.060843 -0.003288 0.004445 -0.000131 0.000033 2 C 0.004693 -0.007426 -0.001257 0.000207 0.000003 0.000004 3 C -0.000178 -0.000104 -0.002538 0.004076 0.000019 -0.000166 4 C 0.005445 -0.007687 -0.047783 -0.046558 -0.003932 0.004682 5 C -0.040983 -0.057413 0.366516 0.378010 -0.028838 -0.029757 6 C 0.367877 0.229916 -0.046915 -0.046581 0.005105 -0.003831 7 H 0.585680 -0.051200 -0.003549 -0.004336 -0.000095 0.004806 8 Cl -0.051200 17.053110 0.005647 -0.008292 0.000128 -0.000114 9 H -0.003549 0.005647 0.636183 -0.043173 -0.004175 -0.002721 10 C -0.004336 -0.008292 -0.043173 5.105907 0.368124 0.367312 11 H -0.000095 0.000128 -0.004175 0.368124 0.576968 -0.030368 12 H 0.004806 -0.000114 -0.002721 0.367312 -0.030368 0.578433 13 H -0.000097 0.008289 0.005227 0.377253 -0.029417 -0.029211 14 H 0.000035 0.008434 0.006169 -0.003866 -0.000251 -0.000032 15 H -0.000137 -0.000102 -0.005028 -0.003770 0.004379 -0.000038 16 H -0.000055 0.000054 0.005414 0.000017 -0.000004 0.000001 17 H 0.000013 -0.000008 -0.000033 -0.000135 -0.000003 0.000002 18 H 0.000045 0.008555 0.000110 -0.000023 -0.000000 0.000000 19 H -0.000128 -0.000086 -0.000046 0.000005 -0.000000 -0.000000 20 H -0.003006 0.005667 0.003895 -0.000062 -0.000004 -0.000005 21 H -0.002858 -0.001366 -0.000080 -0.000133 0.000002 -0.000003 13 14 15 16 17 18 1 C 0.000077 -0.000321 0.000046 -0.003653 0.004853 -0.038922 2 C -0.000016 -0.004035 0.004657 -0.042394 -0.032715 0.377941 3 C 0.000075 -0.036626 -0.031639 0.372222 0.369424 -0.037689 4 C -0.005079 0.373594 0.367271 -0.041622 -0.031111 -0.003651 5 C -0.030435 -0.038620 -0.035026 -0.004961 0.004306 -0.000669 6 C -0.007512 -0.008195 0.005614 -0.001194 0.000118 -0.005953 7 H -0.000097 0.000035 -0.000137 -0.000055 0.000013 0.000045 8 Cl 0.008289 0.008434 -0.000102 0.000054 -0.000008 0.008555 9 H 0.005227 0.006169 -0.005028 0.005414 -0.000033 0.000110 10 C 0.377253 -0.003866 -0.003770 0.000017 -0.000135 -0.000023 11 H -0.029417 -0.000251 0.004379 -0.000004 -0.000003 -0.000000 12 H -0.029211 -0.000032 -0.000038 0.000001 0.000002 0.000000 13 H 0.538866 0.004024 -0.000289 0.000004 0.000001 -0.000009 14 H 0.004024 0.578801 -0.035822 0.005559 -0.004076 0.003298 15 H -0.000289 -0.035822 0.605025 -0.004573 -0.002251 -0.000035 16 H 0.000004 0.005559 -0.004573 0.620887 -0.037008 0.005573 17 H 0.000001 -0.004076 -0.002251 -0.037008 0.599273 -0.004147 18 H -0.000009 0.003298 -0.000035 0.005573 -0.004147 0.572421 19 H -0.000000 -0.000035 -0.000160 -0.004671 -0.002054 -0.035113 20 H -0.000006 0.000092 -0.000035 0.004602 -0.000043 0.005550 21 H 0.000003 -0.000023 0.000012 -0.000042 -0.000148 -0.003788 19 20 21 1 C -0.033468 0.358833 0.371144 2 C 0.370039 -0.039161 -0.031268 3 C -0.032469 -0.003457 0.004587 4 C 0.004665 -0.000726 0.000029 5 C 0.000180 -0.003560 0.004613 6 C 0.004969 -0.036030 -0.033878 7 H -0.000128 -0.003006 -0.002858 8 Cl -0.000086 0.005667 -0.001366 9 H -0.000046 0.003895 -0.000080 10 C 0.000005 -0.000062 -0.000133 11 H -0.000000 -0.000004 0.000002 12 H -0.000000 -0.000005 -0.000003 13 H -0.000000 -0.000006 0.000003 14 H -0.000035 0.000092 -0.000023 15 H -0.000160 -0.000035 0.000012 16 H -0.004671 0.004602 -0.000042 17 H -0.002054 -0.000043 -0.000148 18 H -0.035113 0.005550 -0.003788 19 H 0.600396 -0.004692 -0.002144 20 H -0.004692 0.605218 -0.033065 21 H -0.002144 -0.033065 0.571999 Mulliken charges: 1 1 C -0.261228 2 C -0.261018 3 C -0.264551 4 C -0.258793 5 C -0.075743 6 C -0.198998 7 H 0.177672 8 Cl -0.125159 9 H 0.131424 10 C -0.448427 11 H 0.142491 12 H 0.140975 13 H 0.168252 14 H 0.151896 15 H 0.131900 16 H 0.125845 17 H 0.135743 18 H 0.156505 19 H 0.134813 20 H 0.139996 21 H 0.156406 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035173 2 C 0.030300 3 C -0.002964 4 C 0.025004 5 C 0.055681 6 C -0.021326 8 Cl -0.125159 10 C 0.003291 Electronic spatial extent (au): = 1190.1043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2818 Y= 1.2657 Z= 1.4004 Tot= 2.2816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0574 YY= -59.0092 ZZ= -56.4782 XY= 2.0815 XZ= 1.0780 YZ= -1.1426 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8758 YY= -0.8276 ZZ= 1.7034 XY= 2.0815 XZ= 1.0780 YZ= -1.1426 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1038 YYY= -1.5476 ZZZ= -0.9027 XYY= -1.3590 XXY= -0.5063 XXZ= 0.4181 XZZ= 2.3955 YZZ= -2.6351 YYZ= 0.4591 XYZ= -0.3728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -763.1196 YYYY= -598.3754 ZZZZ= -237.7184 XXXY= -2.6838 XXXZ= -1.7198 YYYX= -2.6175 YYYZ= 1.2577 ZZZX= -1.8219 ZZZY= 4.2011 XXYY= -231.6009 XXZZ= -160.7895 YYZZ= -139.9056 XXYZ= 0.7021 YYXZ= -2.5445 ZZXY= -5.1186 N-N= 4.794823238810D+02 E-N=-2.687129644592D+03 KE= 7.305951985349D+02 B after Tr= 0.209608 -0.279060 0.081148 Rot= 0.999716 0.018619 0.013156 -0.006876 Ang= 2.73 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 Cl,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=1.53522386 B2=1.53614106 B3=1.53693572 B4=1.53963418 B5=1.53149384 B6=1.09306686 B7=1.85136818 B8=1.10354903 B9=1.53187183 B10=1.09601804 B11=1.09671713 B12=1.09445464 B13=1.09811893 B14=1.0976047 B15=1.10048655 B16=1.09712029 B17=1.09714564 B18=1.09695124 B19=1.10091677 B20=1.09515107 A1=111.39646667 A2=111.6057919 A3=112.11734249 A4=112.84503461 A5=110.53361103 A6=109.25554159 A7=103.52046312 A8=113.61704543 A9=110.3448232 A10=111.37812488 A11=111.19897172 A12=109.77530198 A13=110.16030654 A14=109.27879618 A15=110.13773032 A16=109.13289893 A17=109.45821634 A18=109.41153418 A19=111.10497933 D1=53.93789509 D2=-54.7205839 D3=-53.14082509 D4=175.66860125 D5=-71.54541734 D6=62.94655491 D7=179.27583988 D8=-172.48304469 D9=-52.70748625 D10=67.59150212 D11=66.55783083 D12=-176.34523034 D13=-66.9330399 D14=176.49112818 D15=68.02414384 D16=-175.51350393 D17=65.32768772 D18=-176.99674525 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\C7H13Cl1\BESSELMAN\24-Jul-2 020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H13Cl R,S-1-chl oro-2-methylcyclohexane\\0,1\C,0.0284980635,-0.034448507,-0.0426778858 \C,0.011701863,-0.0490166155,1.4923849676\C,1.4346882869,0.0006843677, 2.0688993244\C,2.229571219,1.1924575828,1.5121146875\C,2.2564645321,1. 2029117301,-0.0272491023\C,0.8373717902,1.1321209282,-0.6174060267\H,0 .8884692072,1.06317281,-1.7070988165\Cl,-0.0874348615,2.7117290015,-0. 3396738965\H,2.7193573371,0.2559663637,-0.3541209369\C,3.1002442382,2. 349090397,-0.593766161\H,4.1349844787,2.2710041612,-0.2409620722\H,3.1 161608915,2.3297476026,-1.690197177\H,2.7073301123,3.3216601841,-0.281 4242702\H,1.78762959,2.1326177005,1.8679963121\H,3.2604846015,1.168373 2315,1.8881115075\H,1.9606366304,-0.9332240701,1.8193717212\H,1.396898 6406,0.052385899,3.164148988\H,-0.5624249629,0.8131877242,1.8539242098 \H,-0.5119455992,-0.9466523828,1.8435905966\H,0.5019764034,-0.95710890 59,-0.412182663\H,-0.9887195308,-0.0164673904,-0.4480183762\\Version=E S64L-G16RevC.01\State=1-A\HF=-734.793453\RMSD=6.872e-09\RMSF=5.813e-06 \Dipole=0.4676326,-0.7660085,0.0187545\Quadrupole=-0.2186227,-0.791352 6,1.0099753,1.4853571,-0.6606504,1.2133459\PG=C01 [X(C7H13Cl1)]\\@ The archive entry for this job was punched. KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 49 minutes 35.3 seconds. Elapsed time: 0 days 0 hours 4 minutes 11.4 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 09:03:05 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-13362/509388/Gau-16438.chk" ---------------------------------------- C7H13Cl R,S-1-chloro-2-methylcyclohexane ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0284980635,-0.034448507,-0.0426778858 C,0,0.011701863,-0.0490166155,1.4923849676 C,0,1.4346882869,0.0006843677,2.0688993244 C,0,2.229571219,1.1924575828,1.5121146875 C,0,2.2564645321,1.2029117301,-0.0272491023 C,0,0.8373717902,1.1321209282,-0.6174060267 H,0,0.8884692072,1.06317281,-1.7070988165 Cl,0,-0.0874348615,2.7117290015,-0.3396738965 H,0,2.7193573371,0.2559663637,-0.3541209369 C,0,3.1002442382,2.349090397,-0.593766161 H,0,4.1349844787,2.2710041612,-0.2409620722 H,0,3.1161608915,2.3297476026,-1.690197177 H,0,2.7073301123,3.3216601841,-0.2814242702 H,0,1.78762959,2.1326177005,1.8679963121 H,0,3.2604846015,1.1683732315,1.8881115075 H,0,1.9606366304,-0.9332240701,1.8193717212 H,0,1.3968986406,0.052385899,3.164148988 H,0,-0.5624249629,0.8131877242,1.8539242098 H,0,-0.5119455992,-0.9466523828,1.8435905966 H,0,0.5019764034,-0.9571089059,-0.412182663 H,0,-0.9887195308,-0.0164673904,-0.4480183762 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5315 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.1009 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0952 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5361 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.0971 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.097 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5369 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.1005 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0971 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5396 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.0981 calculate D2E/DX2 analytically ! ! R13 R(4,15) 1.0976 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5385 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.1035 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.5319 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0931 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.8514 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.096 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.0967 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.845 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.4115 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 111.105 calculate D2E/DX2 analytically ! ! A4 A(6,1,20) 106.5757 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 109.8264 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.7984 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.3965 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 109.1329 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 109.4582 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 109.6119 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 110.3968 calculate D2E/DX2 analytically ! ! A12 A(18,2,19) 106.7243 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.6058 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 109.2788 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 110.1377 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 109.1917 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 110.0551 calculate D2E/DX2 analytically ! ! A18 A(16,3,17) 106.428 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.1173 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 109.7753 calculate D2E/DX2 analytically ! ! A21 A(3,4,15) 110.1603 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 108.9803 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 109.041 calculate D2E/DX2 analytically ! ! A24 A(14,4,15) 106.6048 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.5363 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 107.3164 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 112.61 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 103.5205 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 113.617 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 107.5451 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 112.2256 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.5336 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.2555 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 110.0099 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 111.3425 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 103.1041 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 110.3448 calculate D2E/DX2 analytically ! ! A38 A(5,10,12) 111.3781 calculate D2E/DX2 analytically ! ! A39 A(5,10,13) 111.199 calculate D2E/DX2 analytically ! ! A40 A(11,10,12) 107.8697 calculate D2E/DX2 analytically ! ! A41 A(11,10,13) 108.0821 calculate D2E/DX2 analytically ! ! A42 A(12,10,13) 107.83 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.1408 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,18) 68.0241 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) -175.5135 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 65.3277 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,18) -173.5073 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) -57.045 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -176.9967 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,18) -55.8318 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,19) 60.6306 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 52.4543 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 175.6686 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -71.5454 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) -67.6564 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) 55.5578 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,8) 168.3438 calculate D2E/DX2 analytically ! ! D16 D(21,1,6,5) 177.0122 calculate D2E/DX2 analytically ! ! D17 D(21,1,6,7) -59.7735 calculate D2E/DX2 analytically ! ! D18 D(21,1,6,8) 53.0125 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 53.9379 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,16) -66.933 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,17) 176.4911 calculate D2E/DX2 analytically ! ! D22 D(18,2,3,4) -66.947 calculate D2E/DX2 analytically ! ! D23 D(18,2,3,16) 172.182 calculate D2E/DX2 analytically ! ! D24 D(18,2,3,17) 55.6062 calculate D2E/DX2 analytically ! ! D25 D(19,2,3,4) 175.7681 calculate D2E/DX2 analytically ! ! D26 D(19,2,3,16) 54.8972 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,17) -61.6786 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -54.7206 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,14) 66.5578 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,15) -176.3452 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 66.2011 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,14) -172.5205 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,15) -55.4235 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,5) -177.3211 calculate D2E/DX2 analytically ! ! D35 D(17,3,4,14) -56.0427 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,15) 61.0542 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 53.5512 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -59.1742 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) -177.3321 calculate D2E/DX2 analytically ! ! D40 D(14,4,5,6) -68.1835 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,9) 179.0912 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,10) 60.9333 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,6) 175.8151 calculate D2E/DX2 analytically ! ! D44 D(15,4,5,9) 63.0897 calculate D2E/DX2 analytically ! ! D45 D(15,4,5,10) -55.0682 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -52.1411 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -175.6492 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 70.6885 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 62.9466 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -60.5615 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -174.2239 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) 179.2758 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) 55.7678 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) -57.8946 calculate D2E/DX2 analytically ! ! D55 D(4,5,10,11) 59.4851 calculate D2E/DX2 analytically ! ! D56 D(4,5,10,12) 179.2606 calculate D2E/DX2 analytically ! ! D57 D(4,5,10,13) -60.4404 calculate D2E/DX2 analytically ! ! D58 D(6,5,10,11) -172.483 calculate D2E/DX2 analytically ! ! D59 D(6,5,10,12) -52.7075 calculate D2E/DX2 analytically ! ! D60 D(6,5,10,13) 67.5915 calculate D2E/DX2 analytically ! ! D61 D(9,5,10,11) -58.5384 calculate D2E/DX2 analytically ! ! D62 D(9,5,10,12) 61.2372 calculate D2E/DX2 analytically ! ! D63 D(9,5,10,13) -178.4638 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 0.028498 -0.034449 -0.042678 2 6 0 0.011702 -0.049017 1.492385 3 6 0 1.434688 0.000684 2.068899 4 6 0 2.229571 1.192458 1.512115 5 6 0 2.256465 1.202912 -0.027249 6 6 0 0.837372 1.132121 -0.617406 7 1 0 0.888469 1.063173 -1.707099 8 17 0 -0.087435 2.711729 -0.339674 9 1 0 2.719357 0.255966 -0.354121 10 6 0 3.100244 2.349090 -0.593766 11 1 0 4.134984 2.271004 -0.240962 12 1 0 3.116161 2.329748 -1.690197 13 1 0 2.707330 3.321660 -0.281424 14 1 0 1.787630 2.132618 1.867996 15 1 0 3.260485 1.168373 1.888112 16 1 0 1.960637 -0.933224 1.819372 17 1 0 1.396899 0.052386 3.164149 18 1 0 -0.562425 0.813188 1.853924 19 1 0 -0.511946 -0.946652 1.843591 20 1 0 0.501976 -0.957109 -0.412183 21 1 0 -0.988720 -0.016467 -0.448018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535224 0.000000 3 C 2.537196 1.536141 0.000000 4 C 2.960980 2.541769 1.536936 0.000000 5 C 2.548555 2.985895 2.552353 1.539634 0.000000 6 C 1.531494 2.555002 2.975428 2.544940 1.538545 7 H 2.171318 3.498912 3.960480 3.489786 2.170906 8 Cl 2.764623 3.314813 3.932918 3.332540 2.804996 9 H 2.724346 3.291504 2.754373 2.144701 1.103549 10 C 3.926905 4.431934 3.921591 2.555505 1.531872 11 H 4.713561 5.038695 4.216801 2.804842 2.171481 12 H 4.223435 5.042322 4.731035 3.512018 2.185002 13 H 4.300768 4.666291 4.262924 2.824631 2.181050 14 H 3.382513 2.838051 2.170269 1.098119 2.162433 15 H 3.952273 3.491880 2.174790 1.097605 2.162835 16 H 2.829874 2.164969 1.100487 2.164545 2.839119 17 H 3.487664 2.173441 1.097120 2.173091 3.499655 18 H 2.159809 1.097146 2.166757 2.838296 3.411281 19 H 2.163840 1.096951 2.176602 3.493076 3.973004 20 H 1.100917 2.166190 2.818348 3.362758 2.809287 21 H 1.095151 2.183362 3.494005 3.957400 3.492156 6 7 8 9 10 6 C 0.000000 7 H 1.093067 0.000000 8 Cl 1.851368 2.353716 0.000000 9 H 2.092567 2.415426 3.729485 0.000000 10 C 2.569468 2.790169 3.218286 2.140951 0.000000 11 H 3.508991 3.761419 4.246505 2.465194 1.096018 12 H 2.788919 2.562637 3.497549 2.498624 1.096717 13 H 2.898915 3.231342 2.861140 3.066579 1.094455 14 H 2.842747 3.838425 2.953819 3.054135 2.798230 15 H 3.485744 4.308487 4.307382 2.480506 2.753087 16 H 3.386039 4.191794 4.705503 2.591120 4.230311 17 H 3.972286 5.000924 4.642427 3.764115 4.722093 18 H 2.858080 3.853371 2.939719 3.994503 4.665333 19 H 3.492629 4.313694 4.281426 4.088710 5.463565 20 H 2.125909 2.430581 3.716589 2.528181 4.208910 21 H 2.163922 2.504944 2.875258 3.719257 4.726175 11 12 13 14 15 11 H 0.000000 12 H 1.772494 0.000000 13 H 1.773052 1.770784 0.000000 14 H 3.158628 3.803235 2.622914 0.000000 15 H 2.552156 3.764826 3.106366 1.760532 0.000000 16 H 4.386324 4.929431 4.803638 3.071104 2.472052 17 H 4.900425 5.630889 4.927206 2.481944 2.519256 18 H 5.345974 5.328484 4.641492 2.695153 3.839526 19 H 6.024337 6.032049 5.753079 3.843247 4.325106 20 H 4.863001 4.389841 4.815449 4.049510 4.173535 21 H 5.614957 4.888535 4.983135 4.206020 4.991702 16 17 18 19 20 16 H 0.000000 17 H 1.760015 0.000000 18 H 3.068711 2.476784 0.000000 19 H 2.472737 2.526982 1.760594 0.000000 20 H 2.666101 3.822318 3.066291 2.473188 0.000000 21 H 3.831475 4.329396 2.483746 2.518736 1.763027 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935131 -1.050371 0.994633 2 6 0 -1.918855 -0.727844 -0.139023 3 6 0 -1.987294 0.782880 -0.408758 4 6 0 -0.593096 1.375010 -0.669080 5 6 0 0.392077 1.061577 0.471827 6 6 0 0.453945 -0.447306 0.766047 7 1 0 1.099613 -0.634133 1.628024 8 17 0 1.301138 -1.365960 -0.599934 9 1 0 -0.031100 1.487818 1.397603 10 6 0 1.766934 1.701475 0.255194 11 1 0 1.673033 2.791092 0.183276 12 1 0 2.447858 1.476412 1.084940 13 1 0 2.231303 1.338923 -0.667166 14 1 0 -0.189556 0.975909 -1.609153 15 1 0 -0.661643 2.463310 -0.794141 16 1 0 -2.438058 1.286933 0.459466 17 1 0 -2.647054 0.984758 -1.261773 18 1 0 -1.601634 -1.250572 -1.049987 19 1 0 -2.912275 -1.115735 0.117802 20 1 0 -1.311152 -0.624424 1.937604 21 1 0 -0.850162 -2.131489 1.147345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9872909 1.6206704 1.1318715 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 479.4823238810 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.79D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509388/Gau-16438.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -734.793452982 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0057 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 150 NOA= 36 NOB= 36 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=75836804. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.22D-15 1.52D-09 XBig12= 5.20D+01 1.66D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.22D-15 1.52D-09 XBig12= 2.29D+00 2.78D-01. 63 vectors produced by pass 2 Test12= 6.22D-15 1.52D-09 XBig12= 4.08D-02 2.98D-02. 63 vectors produced by pass 3 Test12= 6.22D-15 1.52D-09 XBig12= 8.28D-05 1.08D-03. 63 vectors produced by pass 4 Test12= 6.22D-15 1.52D-09 XBig12= 6.51D-08 3.36D-05. 28 vectors produced by pass 5 Test12= 6.22D-15 1.52D-09 XBig12= 4.29D-11 7.89D-07. 3 vectors produced by pass 6 Test12= 6.22D-15 1.52D-09 XBig12= 2.85D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 346 with 66 vectors. Isotropic polarizability for W= 0.000000 80.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52010 -10.24566 -10.19942 -10.19225 -10.18225 Alpha occ. eigenvalues -- -10.18190 -10.18063 -10.17513 -9.43643 -7.19994 Alpha occ. eigenvalues -- -7.19084 -7.19074 -0.86414 -0.79961 -0.76815 Alpha occ. eigenvalues -- -0.73161 -0.67586 -0.61284 -0.59233 -0.54166 Alpha occ. eigenvalues -- -0.48708 -0.45704 -0.44534 -0.44079 -0.41799 Alpha occ. eigenvalues -- -0.39424 -0.38908 -0.37359 -0.36330 -0.35303 Alpha occ. eigenvalues -- -0.33767 -0.32323 -0.31363 -0.31056 -0.28397 Alpha occ. eigenvalues -- -0.28163 Alpha virt. eigenvalues -- 0.02867 0.07481 0.10820 0.11912 0.13183 Alpha virt. eigenvalues -- 0.15062 0.15485 0.16075 0.16806 0.16976 Alpha virt. eigenvalues -- 0.18014 0.18499 0.18868 0.19251 0.20216 Alpha virt. eigenvalues -- 0.23620 0.25118 0.26049 0.26692 0.27180 Alpha virt. eigenvalues -- 0.28125 0.41317 0.44194 0.47491 0.48953 Alpha virt. eigenvalues -- 0.49955 0.51323 0.52973 0.55068 0.56540 Alpha virt. eigenvalues -- 0.58003 0.58914 0.62712 0.64411 0.65938 Alpha virt. eigenvalues -- 0.66677 0.69418 0.70273 0.72643 0.74958 Alpha virt. eigenvalues -- 0.75903 0.78308 0.82065 0.83106 0.86171 Alpha virt. eigenvalues -- 0.86359 0.87469 0.88285 0.89370 0.90602 Alpha virt. eigenvalues -- 0.90873 0.91891 0.92757 0.93496 0.95623 Alpha virt. eigenvalues -- 0.95866 0.97149 0.97984 0.99997 1.01586 Alpha virt. eigenvalues -- 1.06994 1.08591 1.10696 1.17132 1.23824 Alpha virt. eigenvalues -- 1.34731 1.39425 1.40672 1.43404 1.46658 Alpha virt. eigenvalues -- 1.52357 1.60995 1.69228 1.69903 1.72606 Alpha virt. eigenvalues -- 1.74265 1.80368 1.85598 1.88366 1.88943 Alpha virt. eigenvalues -- 1.91140 1.93981 1.97286 1.98823 2.01245 Alpha virt. eigenvalues -- 2.03438 2.06290 2.10308 2.15250 2.18586 Alpha virt. eigenvalues -- 2.19687 2.24177 2.29195 2.30956 2.37046 Alpha virt. eigenvalues -- 2.38150 2.39124 2.42291 2.44866 2.52272 Alpha virt. eigenvalues -- 2.61142 2.62853 2.70547 2.71345 2.78412 Alpha virt. eigenvalues -- 2.79824 4.09469 4.21517 4.23226 4.31061 Alpha virt. eigenvalues -- 4.35235 4.54372 4.55432 4.61172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070648 0.379493 -0.045738 -0.015535 -0.035509 0.348706 2 C 0.379493 4.998778 0.381846 -0.039939 -0.017353 -0.041075 3 C -0.045738 0.381846 4.997433 0.371705 -0.033915 -0.012315 4 C -0.015535 -0.039939 0.371705 5.033660 0.385965 -0.044601 5 C -0.035509 -0.017353 -0.033915 0.385965 4.946010 0.347183 6 C 0.348706 -0.041075 -0.012315 -0.044601 0.347183 5.177588 7 H -0.039643 0.004693 -0.000178 0.005445 -0.040983 0.367877 8 Cl -0.060843 -0.007426 -0.000104 -0.007687 -0.057413 0.229916 9 H -0.003288 -0.001257 -0.002538 -0.047783 0.366516 -0.046915 10 C 0.004445 0.000207 0.004076 -0.046558 0.378010 -0.046581 11 H -0.000131 0.000003 0.000019 -0.003932 -0.028838 0.005105 12 H 0.000033 0.000004 -0.000166 0.004682 -0.029757 -0.003831 13 H 0.000077 -0.000016 0.000075 -0.005079 -0.030435 -0.007512 14 H -0.000321 -0.004035 -0.036626 0.373594 -0.038620 -0.008195 15 H 0.000046 0.004657 -0.031639 0.367271 -0.035026 0.005614 16 H -0.003653 -0.042394 0.372222 -0.041622 -0.004961 -0.001194 17 H 0.004853 -0.032715 0.369424 -0.031111 0.004306 0.000118 18 H -0.038922 0.377941 -0.037689 -0.003651 -0.000669 -0.005953 19 H -0.033468 0.370039 -0.032469 0.004665 0.000180 0.004969 20 H 0.358833 -0.039161 -0.003457 -0.000726 -0.003560 -0.036030 21 H 0.371144 -0.031268 0.004587 0.000029 0.004613 -0.033878 7 8 9 10 11 12 1 C -0.039643 -0.060843 -0.003288 0.004445 -0.000131 0.000033 2 C 0.004693 -0.007426 -0.001257 0.000207 0.000003 0.000004 3 C -0.000178 -0.000104 -0.002538 0.004076 0.000019 -0.000166 4 C 0.005445 -0.007687 -0.047783 -0.046558 -0.003932 0.004682 5 C -0.040983 -0.057413 0.366516 0.378010 -0.028838 -0.029757 6 C 0.367877 0.229916 -0.046915 -0.046581 0.005105 -0.003831 7 H 0.585680 -0.051200 -0.003549 -0.004336 -0.000095 0.004806 8 Cl -0.051200 17.053109 0.005647 -0.008292 0.000128 -0.000114 9 H -0.003549 0.005647 0.636183 -0.043173 -0.004175 -0.002721 10 C -0.004336 -0.008292 -0.043173 5.105907 0.368124 0.367312 11 H -0.000095 0.000128 -0.004175 0.368124 0.576968 -0.030368 12 H 0.004806 -0.000114 -0.002721 0.367312 -0.030368 0.578433 13 H -0.000097 0.008289 0.005227 0.377253 -0.029417 -0.029211 14 H 0.000035 0.008434 0.006169 -0.003866 -0.000251 -0.000032 15 H -0.000137 -0.000102 -0.005028 -0.003770 0.004379 -0.000038 16 H -0.000055 0.000054 0.005414 0.000017 -0.000004 0.000001 17 H 0.000013 -0.000008 -0.000033 -0.000135 -0.000003 0.000002 18 H 0.000045 0.008555 0.000110 -0.000023 -0.000000 0.000000 19 H -0.000128 -0.000086 -0.000046 0.000005 -0.000000 -0.000000 20 H -0.003006 0.005667 0.003895 -0.000062 -0.000004 -0.000005 21 H -0.002858 -0.001366 -0.000080 -0.000133 0.000002 -0.000003 13 14 15 16 17 18 1 C 0.000077 -0.000321 0.000046 -0.003653 0.004853 -0.038922 2 C -0.000016 -0.004035 0.004657 -0.042394 -0.032715 0.377941 3 C 0.000075 -0.036626 -0.031639 0.372222 0.369424 -0.037689 4 C -0.005079 0.373594 0.367271 -0.041622 -0.031111 -0.003651 5 C -0.030435 -0.038620 -0.035026 -0.004961 0.004306 -0.000669 6 C -0.007512 -0.008195 0.005614 -0.001194 0.000118 -0.005953 7 H -0.000097 0.000035 -0.000137 -0.000055 0.000013 0.000045 8 Cl 0.008289 0.008434 -0.000102 0.000054 -0.000008 0.008555 9 H 0.005227 0.006169 -0.005028 0.005414 -0.000033 0.000110 10 C 0.377253 -0.003866 -0.003770 0.000017 -0.000135 -0.000023 11 H -0.029417 -0.000251 0.004379 -0.000004 -0.000003 -0.000000 12 H -0.029211 -0.000032 -0.000038 0.000001 0.000002 0.000000 13 H 0.538866 0.004024 -0.000289 0.000004 0.000001 -0.000009 14 H 0.004024 0.578801 -0.035822 0.005559 -0.004076 0.003298 15 H -0.000289 -0.035822 0.605025 -0.004573 -0.002251 -0.000035 16 H 0.000004 0.005559 -0.004573 0.620886 -0.037008 0.005573 17 H 0.000001 -0.004076 -0.002251 -0.037008 0.599273 -0.004147 18 H -0.000009 0.003298 -0.000035 0.005573 -0.004147 0.572421 19 H -0.000000 -0.000035 -0.000160 -0.004671 -0.002054 -0.035113 20 H -0.000006 0.000092 -0.000035 0.004602 -0.000043 0.005550 21 H 0.000003 -0.000023 0.000012 -0.000042 -0.000148 -0.003788 19 20 21 1 C -0.033468 0.358833 0.371144 2 C 0.370039 -0.039161 -0.031268 3 C -0.032469 -0.003457 0.004587 4 C 0.004665 -0.000726 0.000029 5 C 0.000180 -0.003560 0.004613 6 C 0.004969 -0.036030 -0.033878 7 H -0.000128 -0.003006 -0.002858 8 Cl -0.000086 0.005667 -0.001366 9 H -0.000046 0.003895 -0.000080 10 C 0.000005 -0.000062 -0.000133 11 H -0.000000 -0.000004 0.000002 12 H -0.000000 -0.000005 -0.000003 13 H -0.000000 -0.000006 0.000003 14 H -0.000035 0.000092 -0.000023 15 H -0.000160 -0.000035 0.000012 16 H -0.004671 0.004602 -0.000042 17 H -0.002054 -0.000043 -0.000148 18 H -0.035113 0.005550 -0.003788 19 H 0.600396 -0.004692 -0.002144 20 H -0.004692 0.605218 -0.033065 21 H -0.002144 -0.033065 0.571999 Mulliken charges: 1 1 C -0.261228 2 C -0.261018 3 C -0.264552 4 C -0.258792 5 C -0.075743 6 C -0.198998 7 H 0.177672 8 Cl -0.125159 9 H 0.131424 10 C -0.448427 11 H 0.142492 12 H 0.140975 13 H 0.168252 14 H 0.151896 15 H 0.131900 16 H 0.125845 17 H 0.135743 18 H 0.156505 19 H 0.134813 20 H 0.139995 21 H 0.156406 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035173 2 C 0.030300 3 C -0.002964 4 C 0.025004 5 C 0.055681 6 C -0.021326 8 Cl -0.125159 10 C 0.003291 APT charges: 1 1 C 0.051622 2 C 0.097473 3 C 0.128117 4 C 0.079732 5 C 0.063732 6 C 0.435409 7 H -0.070937 8 Cl -0.392043 9 H -0.067294 10 C 0.063274 11 H -0.026953 12 H -0.032049 13 H 0.005514 14 H -0.020380 15 H -0.050837 16 H -0.054828 17 H -0.059361 18 H -0.020626 19 H -0.052316 20 H -0.043159 21 H -0.034092 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025628 2 C 0.024531 3 C 0.013927 4 C 0.008516 5 C -0.003562 6 C 0.364472 8 Cl -0.392043 10 C 0.009786 Electronic spatial extent (au): = 1190.1043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2818 Y= 1.2657 Z= 1.4004 Tot= 2.2816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0574 YY= -59.0092 ZZ= -56.4782 XY= 2.0815 XZ= 1.0780 YZ= -1.1426 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8758 YY= -0.8276 ZZ= 1.7034 XY= 2.0815 XZ= 1.0780 YZ= -1.1426 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1038 YYY= -1.5476 ZZZ= -0.9027 XYY= -1.3590 XXY= -0.5063 XXZ= 0.4181 XZZ= 2.3955 YZZ= -2.6351 YYZ= 0.4591 XYZ= -0.3728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -763.1196 YYYY= -598.3754 ZZZZ= -237.7184 XXXY= -2.6838 XXXZ= -1.7198 YYYX= -2.6175 YYYZ= 1.2577 ZZZX= -1.8219 ZZZY= 4.2011 XXYY= -231.6009 XXZZ= -160.7895 YYZZ= -139.9056 XXYZ= 0.7021 YYXZ= -2.5445 ZZXY= -5.1186 N-N= 4.794823238810D+02 E-N=-2.687129647908D+03 KE= 7.305951994447D+02 Exact polarizability: 85.170 -0.832 82.287 -2.370 2.224 74.506 Approx polarizability: 110.621 -6.417 112.274 -8.563 9.167 115.878 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 --- -2.4340 -0.0023 -0.0019 0.0010 5.7026 12.0070 Low frequencies --- 119.1904 178.0310 209.9582 Diagonal vibrational polarizability: 3.6873122 3.3759981 2.6395202 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 -- 119.1900 178.0292 209.9578 Red. masses -- 3.6452 2.5586 3.8370 Frc consts -- 0.0305 0.0478 0.0997 IR Inten -- 0.6291 0.5157 1.1736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.13 -0.01 -0.03 -0.03 -0.07 -0.04 0.03 2 6 -0.05 0.06 -0.09 -0.15 0.09 0.12 -0.09 -0.03 0.05 3 6 -0.09 0.10 0.14 -0.02 0.09 0.05 0.01 -0.04 -0.04 4 6 -0.11 0.09 0.08 0.03 -0.10 -0.12 0.04 -0.11 -0.04 5 6 -0.01 -0.01 -0.03 -0.03 -0.04 -0.06 0.00 -0.04 0.02 6 6 -0.04 -0.02 -0.03 -0.00 -0.03 -0.06 -0.07 -0.01 0.07 7 1 -0.12 0.01 0.04 -0.02 -0.01 -0.04 -0.09 -0.04 0.08 8 17 0.14 -0.04 0.10 0.10 -0.01 -0.02 0.03 0.21 0.00 9 1 0.11 0.00 0.02 -0.15 -0.06 -0.10 0.04 0.09 -0.02 10 6 -0.01 -0.07 -0.19 -0.05 0.05 0.11 0.09 -0.24 -0.07 11 1 0.04 -0.06 -0.09 -0.12 0.04 0.06 0.29 -0.21 0.15 12 1 0.12 -0.18 -0.32 -0.16 0.12 0.22 0.17 -0.54 -0.23 13 1 -0.18 -0.03 -0.29 0.12 0.05 0.19 -0.13 -0.16 -0.21 14 1 -0.20 0.14 0.02 -0.04 -0.31 -0.06 0.07 -0.22 0.02 15 1 -0.08 0.10 0.17 0.14 -0.12 -0.31 0.08 -0.12 -0.16 16 1 -0.00 -0.03 0.26 0.15 0.20 0.08 0.01 0.04 -0.09 17 1 -0.18 0.23 0.24 -0.10 0.11 0.12 0.05 -0.06 -0.07 18 1 -0.02 0.21 -0.17 -0.37 0.03 0.08 -0.16 -0.11 0.07 19 1 -0.03 -0.02 -0.16 -0.15 0.22 0.30 -0.10 0.06 0.11 20 1 -0.07 -0.16 -0.09 0.11 -0.12 0.06 -0.06 -0.06 0.05 21 1 -0.03 -0.06 -0.24 -0.02 -0.05 -0.15 -0.06 -0.04 0.02 4 5 6 A A A Frequencies -- 231.0711 289.1616 315.4260 Red. masses -- 1.1081 2.1507 2.3325 Frc consts -- 0.0349 0.1060 0.1367 IR Inten -- 0.3831 0.9904 0.5182 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.02 0.07 0.05 0.04 0.05 0.03 2 6 -0.01 0.01 0.02 -0.08 0.02 0.09 0.05 -0.04 0.01 3 6 0.00 0.00 -0.03 -0.06 -0.01 -0.14 -0.06 -0.03 0.05 4 6 0.01 0.00 -0.01 -0.05 0.09 0.09 -0.11 0.08 -0.09 5 6 -0.00 -0.00 0.00 -0.01 -0.03 0.04 -0.05 0.06 -0.13 6 6 0.01 -0.00 -0.01 0.01 -0.03 -0.03 -0.01 0.08 -0.07 7 1 0.02 0.00 -0.02 0.02 -0.05 -0.05 0.03 0.18 -0.08 8 17 0.01 -0.03 -0.00 0.09 -0.03 -0.04 0.02 -0.02 -0.00 9 1 -0.02 -0.04 0.01 0.05 -0.08 0.09 -0.07 0.05 -0.13 10 6 -0.03 0.05 0.02 -0.01 -0.05 -0.01 0.08 -0.13 0.14 11 1 -0.00 0.09 0.58 0.00 -0.06 -0.16 0.35 -0.10 0.28 12 1 0.16 -0.39 -0.25 -0.04 0.05 0.04 -0.14 -0.41 0.25 13 1 -0.24 0.49 -0.27 0.01 -0.18 0.06 0.20 -0.11 0.19 14 1 0.02 0.00 0.00 0.03 0.31 0.03 -0.18 0.15 -0.15 15 1 0.01 0.00 -0.01 -0.12 0.11 0.30 -0.20 0.08 -0.02 16 1 -0.03 0.03 -0.07 -0.31 0.08 -0.33 0.00 -0.09 0.12 17 1 0.03 -0.03 -0.06 0.15 -0.17 -0.34 -0.17 -0.05 0.13 18 1 -0.02 -0.02 0.03 -0.18 -0.14 0.14 0.12 0.00 0.02 19 1 -0.01 0.03 0.04 -0.09 0.12 0.21 0.07 -0.12 -0.03 20 1 0.03 0.05 0.01 0.08 0.19 0.04 0.05 0.13 -0.00 21 1 -0.01 0.02 0.04 -0.11 0.08 0.16 0.07 0.07 0.12 7 8 9 A A A Frequencies -- 368.9674 415.7361 473.5768 Red. masses -- 1.9197 3.3289 2.3797 Frc consts -- 0.1540 0.3390 0.3144 IR Inten -- 0.3362 0.3052 0.2270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.15 0.08 -0.10 0.06 -0.10 -0.10 -0.07 0.09 2 6 0.04 0.01 -0.07 -0.20 -0.15 -0.05 0.00 -0.05 0.03 3 6 -0.04 0.02 0.06 -0.02 -0.13 0.05 0.16 -0.03 0.03 4 6 -0.01 -0.09 0.01 0.01 -0.05 0.07 0.06 0.13 -0.07 5 6 0.00 -0.07 0.02 0.16 0.07 -0.01 0.00 -0.08 -0.12 6 6 -0.00 -0.05 0.02 -0.03 0.04 -0.06 -0.09 -0.09 -0.04 7 1 -0.00 -0.10 0.00 -0.14 -0.07 -0.00 -0.09 -0.01 -0.02 8 17 0.05 0.01 -0.05 0.00 -0.00 0.01 0.01 0.03 0.01 9 1 -0.01 -0.06 0.01 0.22 0.08 0.02 -0.04 -0.08 -0.14 10 6 -0.04 -0.01 0.01 0.20 0.14 0.02 -0.04 0.03 -0.02 11 1 -0.11 -0.01 -0.00 0.14 0.14 0.07 -0.22 0.01 0.02 12 1 -0.02 0.04 0.00 0.16 0.14 0.06 -0.05 0.10 0.00 13 1 -0.02 0.02 0.00 0.28 0.21 0.03 0.06 0.15 -0.02 14 1 -0.06 -0.22 0.04 -0.01 0.00 0.04 0.04 0.49 -0.23 15 1 0.09 -0.10 -0.09 -0.15 -0.06 0.06 -0.08 0.17 0.33 16 1 0.05 -0.06 0.15 0.03 -0.22 0.12 0.34 -0.08 0.16 17 1 -0.09 0.12 0.12 -0.01 0.07 0.09 -0.02 0.05 0.20 18 1 0.29 0.11 -0.04 -0.38 -0.25 -0.05 -0.02 -0.14 0.08 19 1 0.05 -0.15 -0.27 -0.20 -0.02 0.15 -0.08 0.13 -0.02 20 1 -0.09 0.51 -0.08 -0.12 0.22 -0.17 -0.07 0.07 0.04 21 1 -0.27 0.19 0.42 -0.04 0.10 0.13 -0.14 -0.05 0.21 10 11 12 A A A Frequencies -- 516.7287 558.1902 690.3580 Red. masses -- 4.0963 2.2588 2.7882 Frc consts -- 0.6444 0.4147 0.7829 IR Inten -- 13.1427 4.5133 21.9713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 0.05 -0.11 -0.11 0.12 0.03 0.05 -0.02 2 6 -0.02 -0.06 0.01 0.02 0.04 0.04 -0.03 0.01 -0.08 3 6 0.15 -0.04 0.04 -0.09 0.03 -0.01 -0.04 -0.00 -0.06 4 6 0.08 0.05 -0.00 -0.04 0.01 -0.02 -0.04 -0.02 -0.07 5 6 -0.12 0.23 0.14 0.07 0.01 -0.06 0.02 -0.06 -0.01 6 6 -0.17 0.17 0.07 -0.08 -0.02 0.10 0.09 0.04 0.34 7 1 -0.08 0.11 -0.01 -0.04 -0.04 0.06 0.12 0.00 0.31 8 17 0.08 -0.09 -0.10 0.03 -0.01 -0.04 0.01 -0.02 -0.05 9 1 -0.14 0.28 0.11 0.11 0.11 -0.08 -0.05 0.14 -0.13 10 6 -0.06 -0.02 -0.01 0.13 0.09 -0.01 -0.01 -0.01 0.00 11 1 0.20 -0.01 -0.13 0.05 0.08 0.06 -0.06 -0.01 0.06 12 1 0.05 -0.11 -0.12 0.08 0.10 0.04 -0.02 -0.01 0.01 13 1 -0.32 -0.25 -0.06 0.24 0.18 0.01 0.03 0.05 0.00 14 1 0.26 -0.14 0.16 -0.13 -0.05 -0.04 -0.06 0.31 -0.21 15 1 -0.02 0.02 -0.27 -0.01 0.00 -0.07 -0.09 0.03 0.31 16 1 0.26 -0.08 0.13 -0.26 0.13 -0.16 0.21 -0.11 0.14 17 1 0.05 0.05 0.14 0.04 -0.15 -0.16 -0.24 0.19 0.14 18 1 -0.02 -0.13 0.05 0.36 0.20 0.06 -0.29 -0.14 -0.07 19 1 -0.08 0.08 -0.04 0.00 -0.15 -0.32 0.00 0.12 0.24 20 1 -0.18 -0.10 0.05 -0.13 -0.36 0.23 -0.20 -0.08 -0.05 21 1 0.07 -0.02 0.04 -0.04 -0.15 -0.16 0.02 0.04 -0.10 13 14 15 A A A Frequencies -- 772.3753 838.1032 852.2864 Red. masses -- 2.5750 1.4698 2.7553 Frc consts -- 0.9051 0.6083 1.1792 IR Inten -- 7.2366 7.5275 1.2227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.04 0.02 -0.07 -0.04 -0.05 0.08 -0.14 2 6 -0.01 0.04 0.03 0.07 -0.02 -0.03 0.17 0.17 0.08 3 6 0.07 -0.06 0.05 0.05 0.04 0.06 0.09 -0.14 0.03 4 6 0.05 -0.13 0.13 -0.03 0.04 0.06 -0.11 -0.05 -0.04 5 6 0.04 -0.09 -0.11 -0.01 0.00 -0.08 -0.02 0.02 0.05 6 6 -0.09 0.19 -0.01 -0.04 -0.00 0.07 -0.08 -0.09 0.01 7 1 -0.10 0.20 -0.00 -0.03 0.09 0.08 -0.22 -0.27 0.08 8 17 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 9 1 0.08 -0.02 -0.12 0.11 0.10 -0.06 -0.07 0.05 0.02 10 6 -0.08 -0.06 -0.01 -0.02 -0.01 -0.03 0.06 0.04 0.01 11 1 -0.25 -0.07 0.12 -0.09 -0.01 0.10 0.12 0.04 -0.04 12 1 -0.22 -0.04 0.10 -0.18 -0.03 0.10 0.12 0.03 -0.05 13 1 0.13 0.11 0.03 0.19 0.11 0.03 -0.03 -0.03 -0.01 14 1 -0.02 0.10 -0.00 -0.19 -0.25 0.12 -0.09 0.05 -0.07 15 1 -0.02 -0.11 0.36 0.13 0.02 -0.21 -0.35 -0.06 0.01 16 1 -0.07 0.04 -0.08 -0.29 0.02 -0.10 0.06 -0.10 -0.01 17 1 0.30 -0.05 -0.11 0.27 -0.14 -0.15 -0.01 -0.39 0.05 18 1 0.17 0.11 0.05 -0.29 -0.06 -0.12 -0.02 0.05 0.08 19 1 -0.00 -0.07 -0.11 0.04 0.22 0.23 0.16 0.30 0.24 20 1 -0.05 -0.25 0.11 -0.13 0.23 -0.23 -0.01 0.03 -0.10 21 1 0.26 0.10 -0.36 -0.06 -0.03 0.31 -0.29 0.05 -0.29 16 17 18 A A A Frequencies -- 887.5695 910.3679 974.9548 Red. masses -- 2.2354 1.4359 2.6260 Frc consts -- 1.0376 0.7012 1.4706 IR Inten -- 5.6809 1.9375 5.9940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.07 0.03 -0.03 -0.09 -0.11 0.09 -0.03 2 6 -0.07 0.08 -0.06 -0.06 -0.03 0.05 -0.07 -0.03 0.02 3 6 0.11 -0.03 0.01 -0.01 0.01 0.09 0.03 -0.10 0.09 4 6 -0.06 -0.11 0.07 0.07 -0.02 -0.07 0.03 0.17 -0.06 5 6 -0.05 0.09 -0.06 -0.00 0.02 0.00 0.11 0.04 -0.02 6 6 0.17 -0.04 -0.01 0.01 -0.00 0.05 0.18 -0.04 0.04 7 1 0.27 0.08 -0.05 -0.08 -0.06 0.10 0.12 -0.10 0.08 8 17 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.09 0.05 -0.06 -0.21 0.08 -0.12 0.17 -0.03 0.04 10 6 -0.03 0.05 -0.03 -0.01 0.01 0.02 -0.11 -0.06 0.02 11 1 0.42 0.09 0.01 0.08 0.01 -0.08 -0.17 -0.07 0.03 12 1 -0.26 -0.27 0.08 0.11 -0.01 -0.08 -0.12 -0.03 0.03 13 1 0.04 -0.13 0.08 -0.18 -0.10 -0.02 -0.09 -0.02 0.01 14 1 -0.06 0.07 -0.00 0.01 0.23 -0.20 -0.07 -0.19 0.04 15 1 -0.29 -0.11 0.17 -0.06 0.01 0.21 0.05 0.13 -0.46 16 1 0.06 0.02 -0.05 -0.14 0.35 -0.18 -0.24 -0.14 -0.03 17 1 0.26 0.09 -0.08 0.19 -0.24 -0.11 0.11 -0.31 -0.02 18 1 -0.02 0.13 -0.07 0.07 0.34 -0.12 0.10 -0.00 0.06 19 1 -0.17 0.20 -0.25 0.01 -0.31 -0.11 -0.10 -0.07 -0.15 20 1 -0.02 -0.01 0.06 0.02 0.22 -0.20 -0.13 -0.20 0.08 21 1 -0.22 -0.08 0.05 -0.01 0.01 0.22 -0.14 0.04 -0.37 19 20 21 A A A Frequencies -- 985.0456 1013.3204 1048.1834 Red. masses -- 1.4877 1.4037 1.6980 Frc consts -- 0.8505 0.8492 1.0991 IR Inten -- 3.1827 4.1490 0.4767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.06 -0.05 0.05 0.00 0.08 0.08 -0.01 2 6 -0.01 0.03 -0.07 0.06 -0.06 -0.00 -0.06 -0.07 -0.01 3 6 0.05 -0.01 0.04 -0.03 0.04 0.03 0.11 0.07 -0.01 4 6 -0.07 -0.00 -0.04 0.06 0.00 0.03 -0.10 0.02 -0.00 5 6 0.02 -0.07 0.02 -0.03 -0.03 -0.06 -0.00 0.00 -0.00 6 6 0.02 0.08 -0.03 0.00 -0.03 -0.00 -0.05 -0.09 0.05 7 1 0.14 0.21 -0.09 -0.03 -0.01 0.02 -0.23 -0.32 0.13 8 17 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.19 -0.22 -0.00 -0.33 -0.18 -0.13 -0.06 0.07 -0.05 10 6 0.05 -0.02 0.09 0.00 0.09 0.02 0.01 0.01 0.01 11 1 -0.18 -0.06 -0.16 0.44 0.11 -0.14 0.02 0.01 -0.02 12 1 0.47 0.23 -0.19 0.04 -0.16 -0.08 0.04 0.01 -0.02 13 1 -0.31 -0.06 -0.09 -0.21 -0.24 0.03 -0.03 -0.01 -0.00 14 1 -0.28 -0.05 -0.11 -0.16 -0.03 -0.05 -0.33 -0.10 -0.05 15 1 -0.11 -0.01 -0.06 0.34 0.03 0.11 -0.21 -0.01 -0.16 16 1 -0.14 -0.04 -0.04 -0.20 -0.13 0.03 0.02 0.03 -0.03 17 1 0.16 -0.09 -0.07 0.08 0.07 -0.05 0.34 0.35 -0.11 18 1 -0.14 0.01 -0.10 -0.04 -0.25 0.08 0.17 -0.16 0.12 19 1 -0.10 0.27 -0.07 0.10 -0.03 0.22 -0.07 -0.11 -0.13 20 1 -0.12 -0.04 0.02 -0.15 -0.14 0.05 0.34 -0.05 0.15 21 1 0.12 -0.00 0.07 -0.02 0.03 -0.20 0.26 0.08 -0.07 22 23 24 A A A Frequencies -- 1096.7767 1105.0071 1119.3988 Red. masses -- 1.7507 1.8924 1.4065 Frc consts -- 1.2408 1.3614 1.0384 IR Inten -- 1.1618 0.0345 1.0261 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.03 0.01 -0.03 0.06 -0.00 0.00 0.03 2 6 -0.08 0.10 -0.07 0.05 0.03 -0.06 0.02 -0.02 -0.02 3 6 -0.03 -0.11 0.03 -0.08 0.01 0.02 0.01 0.03 -0.00 4 6 0.07 0.05 0.01 0.06 -0.07 -0.02 -0.05 -0.01 -0.05 5 6 -0.05 -0.04 -0.02 0.13 0.14 0.01 0.12 -0.04 0.04 6 6 -0.07 -0.03 0.04 -0.04 -0.03 -0.05 -0.03 0.02 -0.02 7 1 -0.15 -0.05 0.10 0.00 -0.35 -0.15 -0.12 -0.26 -0.01 8 17 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 9 1 -0.14 -0.01 -0.08 0.02 0.51 -0.23 0.26 -0.23 0.20 10 6 0.02 0.04 -0.02 -0.08 -0.05 0.04 -0.08 0.05 -0.01 11 1 0.15 0.05 -0.02 -0.20 -0.07 0.01 0.29 0.08 0.00 12 1 -0.03 -0.05 -0.00 -0.01 0.02 -0.00 -0.23 -0.24 0.04 13 1 0.03 -0.03 0.02 -0.19 -0.03 -0.02 -0.06 -0.19 0.09 14 1 0.07 -0.06 0.06 -0.22 0.14 -0.23 -0.00 0.03 -0.05 15 1 0.28 0.06 -0.02 -0.01 -0.04 0.20 -0.04 -0.01 -0.01 16 1 -0.19 -0.34 0.07 -0.24 -0.19 0.05 0.08 0.19 -0.06 17 1 -0.13 -0.27 0.06 0.05 0.12 -0.06 -0.13 -0.23 0.04 18 1 -0.02 0.14 -0.07 -0.11 -0.14 -0.01 -0.13 0.10 -0.13 19 1 -0.21 0.30 -0.30 0.03 0.17 0.11 -0.05 0.16 -0.04 20 1 0.41 0.06 0.14 0.11 -0.03 0.10 -0.21 -0.06 -0.02 21 1 0.23 0.03 0.10 -0.02 -0.04 0.01 0.45 0.05 0.14 25 26 27 A A A Frequencies -- 1146.2686 1172.7704 1246.4141 Red. masses -- 1.8607 1.5375 1.4923 Frc consts -- 1.4404 1.2459 1.3659 IR Inten -- 2.2915 1.5308 2.1383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.08 -0.06 -0.02 -0.06 0.01 -0.03 0.00 2 6 0.00 0.04 0.09 0.01 -0.05 0.05 -0.00 0.02 -0.04 3 6 -0.00 -0.01 -0.09 0.03 0.06 -0.01 -0.02 0.01 0.06 4 6 -0.03 0.00 0.06 -0.04 -0.03 -0.03 0.04 -0.01 -0.11 5 6 0.13 0.00 -0.08 -0.04 -0.02 0.09 0.02 -0.05 0.11 6 6 0.00 0.06 0.03 0.08 0.08 -0.03 -0.04 0.05 0.00 7 1 -0.24 0.21 0.26 -0.03 -0.19 -0.00 -0.01 0.33 0.05 8 17 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 1 0.15 -0.12 -0.02 -0.10 0.20 -0.04 0.18 -0.23 0.27 10 6 -0.06 0.02 0.07 0.02 -0.01 -0.04 -0.02 0.03 -0.05 11 1 0.07 0.01 -0.13 -0.03 -0.01 0.10 0.13 0.05 0.09 12 1 0.08 -0.09 -0.08 -0.09 0.02 0.06 -0.18 -0.10 0.06 13 1 -0.35 -0.22 0.02 0.19 0.09 0.00 0.15 -0.04 0.06 14 1 -0.12 -0.10 0.05 -0.28 0.01 -0.14 -0.10 0.10 -0.22 15 1 0.02 -0.01 -0.07 0.44 0.04 0.25 -0.19 -0.01 -0.01 16 1 0.12 -0.18 0.08 -0.07 -0.08 0.02 -0.26 -0.15 0.02 17 1 -0.14 0.16 0.06 -0.13 -0.22 0.05 0.23 0.16 -0.10 18 1 0.24 -0.07 0.23 0.18 -0.22 0.21 0.05 -0.19 0.10 19 1 -0.06 0.05 -0.17 -0.21 0.30 -0.29 0.06 -0.06 0.10 20 1 0.28 0.21 -0.10 0.09 0.07 -0.05 0.32 0.06 0.09 21 1 -0.23 -0.08 0.17 0.04 0.00 0.05 -0.33 -0.06 -0.06 28 29 30 A A A Frequencies -- 1261.8656 1292.1577 1312.8920 Red. masses -- 1.3540 1.2294 1.1964 Frc consts -- 1.2703 1.2094 1.2150 IR Inten -- 7.1210 4.4877 17.9364 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 -0.05 2 6 -0.05 0.05 0.04 0.01 0.05 0.06 0.01 -0.01 -0.00 3 6 0.04 -0.05 -0.05 -0.03 -0.02 -0.02 -0.04 0.03 0.05 4 6 -0.01 0.04 0.00 0.05 0.01 -0.01 0.01 -0.01 -0.01 5 6 0.02 -0.06 0.03 -0.00 0.02 0.03 -0.01 -0.02 -0.05 6 6 -0.06 0.04 0.02 0.05 0.01 -0.02 -0.02 0.03 0.06 7 1 0.48 -0.27 -0.47 -0.27 -0.15 0.19 0.35 -0.31 -0.31 8 17 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 9 1 -0.06 0.09 -0.07 -0.33 -0.23 -0.01 -0.04 -0.12 -0.02 10 6 -0.01 0.03 -0.02 0.01 -0.02 -0.04 0.00 0.00 0.01 11 1 0.10 0.04 0.02 -0.06 -0.02 0.07 -0.00 -0.00 -0.04 12 1 -0.06 -0.07 0.01 -0.09 0.02 0.05 0.03 -0.02 -0.02 13 1 0.01 -0.06 0.03 0.14 0.08 -0.01 -0.02 -0.01 -0.00 14 1 -0.30 -0.10 -0.07 -0.02 0.02 -0.05 0.43 0.05 0.15 15 1 0.15 0.05 -0.04 -0.26 -0.02 -0.12 -0.32 -0.04 -0.09 16 1 0.04 -0.22 0.05 -0.16 -0.31 0.09 -0.14 0.05 -0.00 17 1 0.05 0.15 -0.01 0.12 0.35 -0.06 0.04 0.03 -0.01 18 1 0.06 0.20 -0.01 0.05 0.09 0.05 0.18 -0.31 0.24 19 1 0.09 -0.28 0.08 0.00 0.03 -0.01 -0.12 0.25 -0.13 20 1 -0.17 0.06 -0.14 -0.34 -0.01 -0.14 0.07 0.07 -0.06 21 1 -0.09 -0.02 0.03 0.32 0.02 0.19 0.06 0.01 0.03 31 32 33 A A A Frequencies -- 1341.1551 1351.2435 1376.7538 Red. masses -- 1.2964 1.2938 1.4842 Frc consts -- 1.3739 1.3919 1.6575 IR Inten -- 3.1854 0.8476 4.2046 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 -0.01 0.02 -0.10 -0.02 -0.01 2 6 -0.02 0.01 0.04 0.01 0.01 0.02 0.03 0.01 -0.00 3 6 0.00 0.02 -0.00 -0.01 -0.05 0.03 -0.00 0.00 0.00 4 6 0.03 -0.03 -0.02 -0.07 -0.01 -0.07 0.00 0.03 0.00 5 6 -0.05 0.02 -0.00 -0.07 -0.00 -0.05 -0.02 -0.15 0.04 6 6 -0.03 -0.11 0.00 0.03 0.05 -0.01 0.05 0.02 -0.04 7 1 0.18 0.45 -0.03 -0.18 -0.35 0.06 -0.04 0.10 0.05 8 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 1 0.45 0.20 0.14 0.45 0.01 0.18 0.11 0.68 -0.29 10 6 -0.01 0.01 0.03 0.00 0.00 0.04 -0.02 0.04 0.02 11 1 0.07 0.02 -0.05 0.03 0.00 -0.09 0.15 0.05 -0.04 12 1 0.09 0.03 -0.04 0.12 0.03 -0.05 0.08 -0.08 -0.09 13 1 -0.06 -0.00 0.01 -0.07 0.02 -0.01 0.03 -0.08 0.08 14 1 -0.09 0.06 -0.11 0.30 0.06 0.06 0.18 -0.04 0.11 15 1 0.00 -0.02 0.06 0.39 0.04 0.15 -0.26 -0.00 -0.14 16 1 -0.13 -0.20 0.06 -0.08 -0.13 0.03 -0.05 -0.06 0.02 17 1 0.00 0.02 -0.01 0.30 0.33 -0.11 0.04 0.07 -0.02 18 1 0.17 -0.08 0.16 -0.05 0.14 -0.07 -0.07 0.05 -0.05 19 1 -0.10 0.10 -0.14 0.01 0.01 0.02 0.09 -0.08 0.12 20 1 -0.38 -0.02 -0.18 -0.05 -0.00 -0.00 0.21 0.05 0.08 21 1 0.30 0.06 0.04 -0.08 -0.02 -0.00 0.29 0.02 0.06 34 35 36 A A A Frequencies -- 1388.3509 1402.4709 1406.6638 Red. masses -- 1.4083 1.4548 1.5072 Frc consts -- 1.5994 1.6859 1.7571 IR Inten -- 4.0128 0.5651 4.1919 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.02 -0.03 -0.04 -0.00 -0.12 0.02 -0.05 2 6 0.05 -0.07 0.05 -0.01 0.10 -0.07 0.08 -0.06 0.06 3 6 -0.08 -0.08 0.01 -0.06 -0.11 0.03 -0.05 -0.03 -0.03 4 6 0.01 0.04 0.00 0.05 0.04 0.02 0.07 -0.00 0.02 5 6 0.03 -0.05 0.04 -0.05 0.00 -0.01 -0.05 0.04 -0.02 6 6 -0.02 -0.00 -0.02 0.03 0.01 -0.00 -0.00 -0.02 0.05 7 1 -0.04 0.11 0.02 -0.05 -0.10 0.03 0.28 0.02 -0.15 8 17 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 1 -0.09 0.20 -0.13 0.15 -0.00 0.08 0.16 -0.20 0.19 10 6 -0.01 0.02 -0.01 0.01 -0.00 0.01 0.01 -0.01 0.00 11 1 0.06 0.02 0.03 0.01 -0.00 -0.02 -0.02 -0.01 -0.00 12 1 -0.03 -0.05 -0.01 0.01 0.03 0.01 -0.01 0.04 0.03 13 1 0.04 -0.06 0.04 -0.02 0.03 -0.02 -0.03 0.03 -0.04 14 1 -0.06 -0.03 -0.00 -0.33 -0.09 -0.08 -0.31 0.01 -0.15 15 1 -0.02 0.03 -0.09 0.09 0.04 0.01 -0.04 -0.01 -0.03 16 1 0.18 0.35 -0.09 0.33 0.50 -0.13 0.13 0.02 0.03 17 1 0.14 0.35 -0.06 0.08 0.06 -0.03 0.06 0.19 -0.06 18 1 -0.06 0.06 -0.06 0.17 -0.40 0.28 -0.23 0.31 -0.26 19 1 -0.24 0.43 -0.32 0.11 -0.09 0.14 -0.05 0.18 -0.08 20 1 -0.22 0.01 -0.10 -0.02 0.06 -0.04 0.46 0.03 0.17 21 1 -0.30 -0.03 -0.19 0.26 -0.00 0.11 0.25 0.06 0.05 37 38 39 A A A Frequencies -- 1416.3664 1441.4163 1506.3074 Red. masses -- 1.5483 1.2329 1.0867 Frc consts -- 1.8300 1.5092 1.4528 IR Inten -- 0.0732 3.3664 3.3432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.04 0.01 -0.00 0.00 -0.02 -0.04 0.06 2 6 0.01 0.03 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.01 3 6 -0.01 -0.05 0.03 -0.00 0.01 -0.01 0.03 -0.01 -0.00 4 6 -0.12 -0.00 -0.04 0.02 -0.00 0.01 0.00 0.00 -0.01 5 6 0.11 0.05 0.04 0.01 0.01 -0.01 0.00 0.01 -0.00 6 6 -0.03 -0.07 0.01 -0.00 0.02 0.00 -0.00 -0.01 0.01 7 1 0.19 0.39 -0.05 -0.02 -0.08 -0.01 -0.00 0.00 0.02 8 17 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 -0.36 -0.07 -0.12 0.01 -0.06 0.02 -0.01 -0.05 0.02 10 6 -0.04 -0.03 -0.02 -0.12 -0.06 0.02 0.00 -0.01 0.00 11 1 0.09 -0.01 0.09 0.56 0.01 -0.09 0.02 -0.00 -0.02 12 1 0.01 0.10 -0.02 0.36 0.31 -0.26 -0.03 0.02 0.03 13 1 0.12 0.05 0.03 0.43 0.36 0.11 -0.03 0.04 -0.03 14 1 0.33 0.04 0.13 -0.09 -0.03 -0.02 -0.00 -0.09 0.03 15 1 0.43 0.06 0.12 -0.09 -0.01 0.00 -0.03 0.01 0.10 16 1 0.04 0.09 -0.04 0.01 -0.00 0.00 -0.18 0.03 -0.12 17 1 0.19 0.23 -0.06 -0.05 -0.05 0.02 -0.13 0.11 0.14 18 1 0.06 -0.01 0.04 -0.02 0.01 -0.01 -0.12 -0.03 -0.02 19 1 0.04 0.01 0.08 -0.01 0.00 -0.02 0.01 -0.09 -0.09 20 1 0.14 0.02 0.03 0.00 -0.01 0.00 0.04 0.60 -0.22 21 1 0.30 0.04 0.10 -0.08 -0.01 -0.01 0.23 -0.09 -0.60 40 41 42 A A A Frequencies -- 1515.6770 1518.3986 1524.6740 Red. masses -- 1.0916 1.0801 1.0432 Frc consts -- 1.4775 1.4672 1.4288 IR Inten -- 3.6688 4.8932 7.8017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.01 -0.01 0.02 0.00 0.00 -0.00 2 6 -0.03 -0.03 -0.03 0.02 0.03 0.02 0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.05 0.04 0.00 0.01 -0.00 -0.00 4 6 -0.01 -0.04 0.06 -0.01 -0.01 0.02 0.00 0.00 0.00 5 6 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.02 6 6 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 7 1 -0.02 -0.03 0.01 -0.00 -0.00 0.00 -0.02 -0.03 0.00 8 17 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 0.01 0.00 0.00 -0.02 -0.00 -0.01 0.06 0.04 -0.02 10 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.03 -0.04 11 1 -0.00 0.01 0.10 -0.00 0.01 0.13 0.27 0.05 0.57 12 1 0.06 0.04 -0.04 0.05 0.06 -0.03 -0.05 0.60 0.19 13 1 0.04 -0.08 0.05 0.02 -0.10 0.05 -0.31 -0.24 -0.09 14 1 0.00 0.53 -0.20 0.04 0.19 -0.05 0.02 -0.04 0.03 15 1 0.19 -0.07 -0.52 0.07 -0.02 -0.19 -0.05 -0.00 0.03 16 1 0.00 0.01 -0.01 0.37 -0.16 0.32 -0.07 0.02 -0.05 17 1 -0.02 -0.02 0.01 0.30 -0.28 -0.32 -0.05 0.04 0.05 18 1 0.33 0.18 -0.01 -0.33 -0.21 0.03 -0.01 -0.01 -0.00 19 1 -0.02 0.20 0.31 0.01 -0.22 -0.32 0.00 -0.01 -0.01 20 1 0.01 0.15 -0.06 -0.02 0.13 -0.06 -0.01 -0.05 0.02 21 1 0.05 -0.03 -0.15 0.04 -0.02 -0.13 -0.03 0.01 0.04 43 44 45 A A A Frequencies -- 1531.0515 1534.1312 2983.5637 Red. masses -- 1.0834 1.0687 1.0817 Frc consts -- 1.4963 1.4820 5.6731 IR Inten -- 1.9645 5.5316 14.7857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.00 0.01 2 6 -0.02 -0.03 -0.02 0.02 0.02 0.01 0.00 -0.00 -0.00 3 6 -0.04 0.03 -0.00 0.02 -0.01 0.01 -0.00 0.00 0.00 4 6 0.00 0.02 -0.02 -0.01 -0.02 0.02 -0.00 0.00 0.00 5 6 0.01 -0.02 0.01 0.01 -0.03 0.02 0.03 -0.03 -0.07 6 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 7 1 -0.01 0.02 0.01 0.01 0.02 -0.01 -0.02 0.00 -0.03 8 17 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.03 0.02 -0.03 -0.01 0.04 -0.02 -0.38 0.39 0.82 10 6 0.02 -0.02 0.01 0.02 -0.03 0.02 0.00 0.00 0.00 11 1 0.19 -0.01 -0.20 0.22 -0.02 -0.32 0.01 -0.04 0.01 12 1 -0.22 0.09 0.23 -0.26 0.06 0.25 -0.02 0.01 -0.03 13 1 -0.22 0.30 -0.23 -0.24 0.41 -0.28 0.01 -0.01 -0.03 14 1 0.01 -0.18 0.07 0.03 0.29 -0.09 0.03 -0.03 -0.07 15 1 -0.09 0.03 0.16 0.10 -0.04 -0.29 -0.00 -0.03 0.00 16 1 0.27 -0.12 0.23 -0.13 0.06 -0.11 0.02 -0.02 -0.04 17 1 0.21 -0.19 -0.24 -0.08 0.10 0.11 0.01 -0.00 0.01 18 1 0.30 0.18 -0.01 -0.23 -0.14 0.02 -0.00 0.00 0.01 19 1 -0.03 0.20 0.27 0.02 -0.15 -0.21 -0.01 -0.00 0.00 20 1 -0.00 0.12 -0.05 -0.00 -0.09 0.04 0.04 -0.05 -0.10 21 1 0.02 -0.03 -0.12 -0.04 0.02 0.10 -0.00 0.02 0.00 46 47 48 A A A Frequencies -- 3019.0071 3022.6231 3041.5557 Red. masses -- 1.0682 1.0702 1.0590 Frc consts -- 5.7363 5.7607 5.7721 IR Inten -- 18.4917 35.8770 16.8180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.02 -0.01 -0.06 0.00 -0.00 0.00 2 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.04 -0.04 -0.04 0.02 -0.01 -0.01 -0.01 0.00 -0.02 4 6 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.02 -0.04 0.05 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.02 -0.04 0.02 -0.06 -0.00 -0.00 -0.00 8 17 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 0.00 -0.00 -0.00 -0.04 0.05 0.10 0.02 -0.02 -0.03 10 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.02 -0.16 0.01 12 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.10 0.04 -0.13 13 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.05 0.05 0.11 14 1 0.03 -0.03 -0.08 0.02 -0.02 -0.05 0.24 -0.26 -0.56 15 1 0.01 -0.09 0.01 0.00 -0.05 0.01 -0.05 0.67 -0.06 16 1 -0.34 0.39 0.69 -0.13 0.15 0.26 -0.03 0.03 0.04 17 1 -0.17 0.05 -0.25 -0.07 0.02 -0.09 0.10 -0.03 0.14 18 1 0.01 -0.02 -0.04 0.03 -0.06 -0.10 0.00 -0.00 -0.01 19 1 0.05 0.01 -0.01 0.09 0.04 -0.02 -0.01 -0.00 0.00 20 1 0.13 -0.14 -0.30 -0.30 0.35 0.74 0.00 -0.00 -0.00 21 1 -0.01 0.10 -0.01 0.02 -0.23 0.02 -0.00 0.01 -0.00 49 50 51 A A A Frequencies -- 3049.6609 3050.2365 3073.3255 Red. masses -- 1.0388 1.0621 1.0927 Frc consts -- 5.6924 5.8223 6.0808 IR Inten -- 35.8110 21.9491 51.4655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 -0.04 -0.05 -0.03 -0.02 -0.01 0.00 3 6 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.03 0.01 -0.07 4 6 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.01 0.04 0.01 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.02 0.00 -0.02 -0.00 -0.00 -0.00 0.01 -0.00 0.02 8 17 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.02 10 6 -0.04 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -0.06 0.56 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 0.39 -0.14 0.49 0.00 -0.00 0.00 -0.02 0.01 -0.03 13 1 0.18 -0.15 -0.37 0.00 -0.00 -0.00 -0.01 0.01 0.03 14 1 0.07 -0.07 -0.17 0.01 -0.01 -0.03 0.05 -0.05 -0.13 15 1 -0.01 0.16 -0.01 -0.00 0.05 -0.00 0.02 -0.39 0.04 16 1 -0.01 0.01 0.02 0.03 -0.04 -0.06 -0.09 0.10 0.15 17 1 0.04 -0.01 0.06 -0.14 0.04 -0.18 0.50 -0.15 0.65 18 1 0.00 -0.00 -0.00 -0.21 0.31 0.56 -0.02 0.03 0.05 19 1 0.01 0.00 -0.00 0.62 0.23 -0.17 0.25 0.10 -0.07 20 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.03 21 1 -0.00 0.01 -0.00 0.01 -0.11 0.01 0.00 -0.04 0.00 52 53 54 A A A Frequencies -- 3081.3671 3090.6549 3098.1934 Red. masses -- 1.1041 1.1015 1.0959 Frc consts -- 6.1764 6.1993 6.1978 IR Inten -- 28.4053 42.9963 32.3474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.03 0.01 0.01 -0.08 -0.01 2 6 -0.03 -0.00 0.02 -0.06 0.01 0.05 0.02 -0.01 -0.02 3 6 -0.01 -0.00 -0.03 0.00 0.01 0.03 -0.00 -0.00 -0.01 4 6 0.02 -0.07 -0.04 -0.01 0.02 0.01 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.02 7 1 -0.00 0.00 -0.00 0.06 -0.02 0.08 0.16 -0.05 0.21 8 17 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 1 -0.03 0.03 0.06 0.01 -0.01 -0.02 -0.01 0.01 0.02 10 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 0.01 -0.04 0.00 -0.00 0.02 -0.00 0.00 -0.00 0.00 12 1 0.01 -0.00 0.02 -0.00 0.00 -0.01 -0.01 0.00 -0.01 13 1 0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 -0.01 -0.02 14 1 -0.24 0.24 0.56 0.08 -0.07 -0.17 -0.02 0.02 0.05 15 1 -0.03 0.56 -0.07 0.01 -0.13 0.02 -0.00 0.03 -0.00 16 1 -0.08 0.08 0.14 0.09 -0.10 -0.17 -0.03 0.04 0.06 17 1 0.16 -0.05 0.20 -0.11 0.03 -0.15 0.04 -0.01 0.06 18 1 0.05 -0.09 -0.16 0.18 -0.30 -0.52 -0.09 0.15 0.26 19 1 0.27 0.11 -0.07 0.52 0.20 -0.13 -0.11 -0.05 0.03 20 1 0.01 -0.01 -0.02 0.00 -0.01 -0.02 -0.09 0.10 0.24 21 1 -0.00 0.01 -0.00 -0.03 0.34 -0.05 -0.07 0.84 -0.11 55 56 57 A A A Frequencies -- 3106.2724 3110.8732 3132.0026 Red. masses -- 1.0883 1.1011 1.1011 Frc consts -- 6.1872 6.2786 6.3636 IR Inten -- 12.9734 42.5748 22.5882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 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 -0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 6 6 -0.05 0.01 -0.06 0.01 -0.00 0.02 -0.00 0.00 -0.00 7 1 0.55 -0.17 0.72 -0.14 0.04 -0.18 0.02 -0.01 0.03 8 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.01 0.02 0.03 0.00 -0.00 -0.01 -0.03 0.03 0.06 10 6 0.01 -0.01 0.02 0.04 -0.07 0.05 0.02 -0.05 -0.07 11 1 -0.01 0.17 -0.01 -0.06 0.69 -0.03 -0.03 0.37 -0.04 12 1 -0.09 0.03 -0.12 -0.41 0.13 -0.51 0.17 -0.07 0.19 13 1 0.03 -0.03 -0.05 0.04 -0.04 -0.06 -0.37 0.29 0.74 14 1 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.01 0.01 0.03 15 1 -0.00 0.03 -0.00 -0.00 0.04 -0.01 -0.00 0.03 -0.00 16 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 17 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 0.01 -0.02 -0.03 -0.00 0.00 0.01 -0.00 0.00 0.01 19 1 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 21 1 0.02 -0.28 0.04 -0.00 0.06 -0.01 -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 1 and mass 1.00783 Atom 8 has atomic number 17 and mass 34.96885 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 132.07058 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 908.141413 1113.576946 1594.475350 X 0.975701 0.217952 0.022445 Y -0.217135 0.975548 -0.034043 Z -0.029316 0.028342 0.999168 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09537 0.07778 0.05432 Rotational constants (GHZ): 1.98729 1.62067 1.13187 Zero-point vibrational energy 499537.5 (Joules/Mol) 119.39233 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.49 256.14 302.08 332.46 416.04 (Kelvin) 453.83 530.86 598.15 681.37 743.46 803.11 993.27 1111.28 1205.84 1226.25 1277.01 1309.82 1402.74 1417.26 1457.94 1508.10 1578.02 1589.86 1610.57 1649.22 1687.36 1793.31 1815.54 1859.13 1888.96 1929.62 1944.14 1980.84 1997.53 2017.84 2023.88 2037.84 2073.88 2167.24 2180.72 2184.64 2193.67 2202.84 2207.27 4292.68 4343.68 4348.88 4376.12 4387.78 4388.61 4421.83 4433.40 4446.76 4457.61 4469.23 4475.85 4506.25 Zero-point correction= 0.190264 (Hartree/Particle) Thermal correction to Energy= 0.198401 Thermal correction to Enthalpy= 0.199346 Thermal correction to Gibbs Free Energy= 0.157710 Sum of electronic and zero-point Energies= -734.603189 Sum of electronic and thermal Energies= -734.595052 Sum of electronic and thermal Enthalpies= -734.594107 Sum of electronic and thermal Free Energies= -734.635743 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.499 31.757 87.629 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.547 Rotational 0.889 2.981 28.868 Vibrational 122.721 25.796 18.213 Vibration 1 0.609 1.933 3.113 Vibration 2 0.628 1.869 2.349 Vibration 3 0.642 1.826 2.044 Vibration 4 0.653 1.793 1.871 Vibration 5 0.686 1.694 1.479 Vibration 6 0.703 1.644 1.334 Vibration 7 0.741 1.536 1.084 Vibration 8 0.779 1.436 0.907 Vibration 9 0.830 1.309 0.728 Vibration 10 0.872 1.213 0.618 Vibration 11 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.287312D-72 -72.541646 -167.033312 Total V=0 0.940896D+15 14.973541 34.477853 Vib (Bot) 0.105950D-85 -85.974900 -197.964524 Vib (Bot) 1 0.171487D+01 0.234231 0.539338 Vib (Bot) 2 0.112895D+01 0.052675 0.121289 Vib (Bot) 3 0.945996D+00 -0.024110 -0.055516 Vib (Bot) 4 0.851970D+00 -0.069576 -0.160204 Vib (Bot) 5 0.661638D+00 -0.179379 -0.413036 Vib (Bot) 6 0.597584D+00 -0.223601 -0.514861 Vib (Bot) 7 0.493775D+00 -0.306471 -0.705675 Vib (Bot) 8 0.423730D+00 -0.372911 -0.858660 Vib (Bot) 9 0.355095D+00 -0.449655 -1.035369 Vib (Bot) 10 0.313312D+00 -0.504023 -1.160556 Vib (Bot) 11 0.278930D+00 -0.554505 -1.276795 Vib (V=0) 0.346966D+02 1.540287 3.546642 Vib (V=0) 1 0.228628D+01 0.359129 0.826924 Vib (V=0) 2 0.173472D+01 0.239229 0.550846 Vib (V=0) 3 0.157000D+01 0.195901 0.451078 Vib (V=0) 4 0.148785D+01 0.172560 0.397334 Vib (V=0) 5 0.132932D+01 0.123628 0.284665 Vib (V=0) 6 0.127917D+01 0.106928 0.246212 Vib (V=0) 7 0.120272D+01 0.080164 0.184585 Vib (V=0) 8 0.115540D+01 0.062732 0.144445 Vib (V=0) 9 0.111326D+01 0.046598 0.107296 Vib (V=0) 10 0.109005D+01 0.037448 0.086228 Vib (V=0) 11 0.107254D+01 0.030413 0.070030 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596572D+08 7.775663 17.904126 Rotational 0.454560D+06 5.657591 13.027086 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012267 -0.000001292 -0.000013131 2 6 -0.000001481 0.000004184 0.000013527 3 6 -0.000003101 -0.000001270 -0.000002511 4 6 0.000000266 0.000009880 0.000003655 5 6 -0.000015833 -0.000019076 -0.000009481 6 6 -0.000000693 0.000013803 -0.000005695 7 1 0.000004508 -0.000003330 0.000010553 8 17 0.000011203 -0.000008753 0.000001986 9 1 -0.000000980 -0.000000784 0.000001043 10 6 -0.000001950 0.000005544 -0.000002568 11 1 -0.000001095 -0.000002252 -0.000001550 12 1 -0.000001978 -0.000000502 -0.000000532 13 1 -0.000000234 0.000000284 -0.000000455 14 1 0.000000894 -0.000000520 -0.000001226 15 1 -0.000001211 -0.000000435 0.000000412 16 1 -0.000000619 0.000001760 -0.000000991 17 1 -0.000000411 0.000000406 -0.000000468 18 1 0.000003369 -0.000002965 -0.000004417 19 1 0.000001040 -0.000001626 0.000004282 20 1 -0.000001300 0.000005027 0.000004114 21 1 -0.000002661 0.000001918 0.000003455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019076 RMS 0.000005811 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022228 RMS 0.000003372 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 --- 0.00245 0.00445 0.00494 0.00720 0.01590 Eigenvalues --- 0.01678 0.03445 0.03614 0.03822 0.04023 Eigenvalues --- 0.04033 0.04052 0.04381 0.04489 0.04714 Eigenvalues --- 0.04772 0.05152 0.05524 0.05621 0.06595 Eigenvalues --- 0.06724 0.06905 0.07211 0.07573 0.08066 Eigenvalues --- 0.08231 0.10020 0.10460 0.11804 0.12677 Eigenvalues --- 0.13889 0.15337 0.16172 0.16385 0.19795 Eigenvalues --- 0.19914 0.22287 0.24751 0.25147 0.25689 Eigenvalues --- 0.27675 0.27931 0.29082 0.30280 0.32116 Eigenvalues --- 0.32461 0.32651 0.32935 0.33194 0.33519 Eigenvalues --- 0.33635 0.33808 0.33941 0.33990 0.34153 Eigenvalues --- 0.34308 0.34825 Angle between quadratic step and forces= 73.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009259 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90115 0.00001 0.00000 0.00004 0.00004 2.90119 R2 2.89410 -0.00001 0.00000 -0.00001 -0.00001 2.89409 R3 2.08043 -0.00001 0.00000 -0.00002 -0.00002 2.08041 R4 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 R5 2.90289 -0.00001 0.00000 -0.00002 -0.00002 2.90286 R6 2.07330 -0.00001 0.00000 -0.00002 -0.00002 2.07329 R7 2.07294 0.00000 0.00000 0.00001 0.00001 2.07294 R8 2.90439 -0.00000 0.00000 0.00000 0.00000 2.90439 R9 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 R10 2.07326 -0.00000 0.00000 -0.00000 -0.00000 2.07326 R11 2.90949 0.00000 0.00000 0.00001 0.00001 2.90950 R12 2.07514 -0.00000 0.00000 -0.00001 -0.00001 2.07514 R13 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 R14 2.90743 -0.00002 0.00000 -0.00006 -0.00006 2.90737 R15 2.08541 -0.00000 0.00000 -0.00001 -0.00001 2.08540 R16 2.89482 0.00000 0.00000 0.00002 0.00002 2.89484 R17 2.06560 -0.00001 0.00000 -0.00003 -0.00003 2.06557 R18 3.49858 -0.00001 0.00000 -0.00010 -0.00010 3.49848 R19 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 R20 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07249 R21 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A1 1.96952 0.00000 0.00000 0.00000 0.00000 1.96952 A2 1.90959 -0.00000 0.00000 -0.00000 -0.00000 1.90959 A3 1.93915 -0.00000 0.00000 -0.00004 -0.00004 1.93911 A4 1.86010 -0.00000 0.00000 0.00000 0.00000 1.86010 A5 1.91683 0.00000 0.00000 0.00001 0.00001 1.91684 A6 1.86398 0.00000 0.00000 0.00003 0.00003 1.86402 A7 1.94424 -0.00000 0.00000 -0.00001 -0.00001 1.94423 A8 1.90473 -0.00000 0.00000 -0.00003 -0.00003 1.90470 A9 1.91041 0.00000 0.00000 0.00002 0.00002 1.91043 A10 1.91309 0.00000 0.00000 0.00002 0.00002 1.91311 A11 1.92679 -0.00000 0.00000 -0.00001 -0.00001 1.92677 A12 1.86269 0.00000 0.00000 0.00002 0.00002 1.86271 A13 1.94789 -0.00000 0.00000 0.00000 0.00000 1.94789 A14 1.90727 0.00000 0.00000 -0.00001 -0.00001 1.90727 A15 1.92227 -0.00000 0.00000 -0.00000 -0.00000 1.92226 A16 1.90575 -0.00000 0.00000 -0.00002 -0.00002 1.90574 A17 1.92082 0.00000 0.00000 0.00002 0.00002 1.92084 A18 1.85752 0.00000 0.00000 0.00001 0.00001 1.85752 A19 1.95682 -0.00000 0.00000 -0.00004 -0.00004 1.95677 A20 1.91594 0.00000 0.00000 0.00002 0.00002 1.91596 A21 1.92266 -0.00000 0.00000 -0.00001 -0.00001 1.92265 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90207 A23 1.90312 0.00000 0.00000 0.00002 0.00002 1.90315 A24 1.86060 -0.00000 0.00000 0.00001 0.00001 1.86061 A25 1.94668 0.00000 0.00000 -0.00000 -0.00000 1.94667 A26 1.87303 -0.00000 0.00000 0.00002 0.00002 1.87304 A27 1.96542 -0.00000 0.00000 -0.00003 -0.00003 1.96539 A28 1.80677 0.00000 0.00000 0.00004 0.00004 1.80682 A29 1.98299 -0.00001 0.00000 -0.00005 -0.00005 1.98294 A30 1.87702 0.00000 0.00000 0.00003 0.00003 1.87705 A31 1.95871 -0.00000 0.00000 -0.00003 -0.00003 1.95868 A32 1.92918 0.00000 0.00000 -0.00001 -0.00001 1.92917 A33 1.90687 0.00001 0.00000 0.00004 0.00004 1.90691 A34 1.92003 -0.00000 0.00000 -0.00004 -0.00004 1.91999 A35 1.94329 -0.00001 0.00000 -0.00003 -0.00003 1.94327 A36 1.79951 0.00000 0.00000 0.00007 0.00007 1.79958 A37 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A38 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A39 1.94079 -0.00000 0.00000 -0.00001 -0.00001 1.94078 A40 1.88268 0.00000 0.00000 0.00001 0.00001 1.88269 A41 1.88639 0.00000 0.00000 0.00001 0.00001 1.88640 A42 1.88199 0.00000 0.00000 -0.00000 -0.00000 1.88198 D1 -0.92748 0.00000 0.00000 0.00003 0.00003 -0.92746 D2 1.18725 0.00000 0.00000 0.00002 0.00002 1.18727 D3 -3.06329 0.00000 0.00000 0.00004 0.00004 -3.06325 D4 1.14018 0.00000 0.00000 0.00003 0.00003 1.14021 D5 -3.02827 -0.00000 0.00000 0.00002 0.00002 -3.02825 D6 -0.99562 0.00000 0.00000 0.00004 0.00004 -0.99559 D7 -3.08918 0.00000 0.00000 0.00004 0.00004 -3.08914 D8 -0.97445 -0.00000 0.00000 0.00003 0.00003 -0.97441 D9 1.05820 0.00000 0.00000 0.00005 0.00005 1.05825 D10 0.91550 0.00000 0.00000 0.00003 0.00003 0.91553 D11 3.06600 -0.00000 0.00000 -0.00005 -0.00005 3.06594 D12 -1.24870 0.00001 0.00000 0.00005 0.00005 -1.24865 D13 -1.18083 0.00000 0.00000 0.00003 0.00003 -1.18080 D14 0.96967 -0.00000 0.00000 -0.00005 -0.00005 0.96962 D15 2.93815 0.00001 0.00000 0.00005 0.00005 2.93821 D16 3.08945 -0.00000 0.00000 -0.00002 -0.00002 3.08943 D17 -1.04324 -0.00000 0.00000 -0.00009 -0.00009 -1.04334 D18 0.92524 0.00000 0.00000 0.00001 0.00001 0.92525 D19 0.94139 -0.00000 0.00000 -0.00001 -0.00001 0.94138 D20 -1.16820 -0.00000 0.00000 0.00001 0.00001 -1.16819 D21 3.08035 -0.00000 0.00000 0.00001 0.00001 3.08036 D22 -1.16845 0.00000 0.00000 0.00002 0.00002 -1.16843 D23 3.00514 0.00000 0.00000 0.00005 0.00005 3.00519 D24 0.97051 0.00000 0.00000 0.00005 0.00005 0.97056 D25 3.06773 0.00000 0.00000 -0.00000 -0.00000 3.06773 D26 0.95814 0.00000 0.00000 0.00002 0.00002 0.95816 D27 -1.07650 0.00000 0.00000 0.00002 0.00002 -1.07647 D28 -0.95505 -0.00000 0.00000 -0.00004 -0.00004 -0.95510 D29 1.16165 -0.00000 0.00000 -0.00005 -0.00005 1.16160 D30 -3.07780 -0.00000 0.00000 -0.00004 -0.00004 -3.07784 D31 1.15543 -0.00000 0.00000 -0.00006 -0.00006 1.15536 D32 -3.01105 -0.00000 0.00000 -0.00008 -0.00008 -3.01113 D33 -0.96732 -0.00000 0.00000 -0.00006 -0.00006 -0.96738 D34 -3.09484 0.00000 0.00000 -0.00006 -0.00006 -3.09489 D35 -0.97813 0.00000 0.00000 -0.00007 -0.00007 -0.97820 D36 1.06560 0.00000 0.00000 -0.00005 -0.00005 1.06555 D37 0.93464 0.00000 0.00000 0.00010 0.00010 0.93474 D38 -1.03278 0.00000 0.00000 0.00004 0.00004 -1.03275 D39 -3.09503 -0.00000 0.00000 0.00000 0.00000 -3.09503 D40 -1.19003 0.00000 0.00000 0.00010 0.00010 -1.18992 D41 3.12573 0.00000 0.00000 0.00004 0.00004 3.12577 D42 1.06349 -0.00000 0.00000 0.00001 0.00001 1.06349 D43 3.06855 0.00000 0.00000 0.00008 0.00008 3.06863 D44 1.10112 -0.00000 0.00000 0.00002 0.00002 1.10114 D45 -0.96112 -0.00000 0.00000 -0.00002 -0.00002 -0.96114 D46 -0.91003 -0.00000 0.00000 -0.00010 -0.00010 -0.91013 D47 -3.06566 -0.00000 0.00000 -0.00004 -0.00004 -3.06569 D48 1.23375 -0.00000 0.00000 -0.00008 -0.00008 1.23367 D49 1.09862 -0.00000 0.00000 -0.00005 -0.00005 1.09857 D50 -1.05700 0.00000 0.00000 0.00001 0.00001 -1.05699 D51 -3.04078 0.00000 0.00000 -0.00004 -0.00004 -3.04082 D52 3.12895 0.00000 0.00000 -0.00001 -0.00001 3.12894 D53 0.97333 0.00000 0.00000 0.00005 0.00005 0.97338 D54 -1.01045 0.00000 0.00000 0.00000 0.00000 -1.01045 D55 1.03821 0.00000 0.00000 0.00032 0.00032 1.03853 D56 3.12869 0.00000 0.00000 0.00033 0.00033 3.12902 D57 -1.05488 0.00000 0.00000 0.00032 0.00032 -1.05457 D58 -3.01040 0.00000 0.00000 0.00025 0.00025 -3.01015 D59 -0.91992 0.00000 0.00000 0.00026 0.00026 -0.91966 D60 1.17969 0.00000 0.00000 0.00024 0.00024 1.17994 D61 -1.02169 0.00000 0.00000 0.00029 0.00029 -1.02139 D62 1.06879 0.00000 0.00000 0.00030 0.00030 1.06909 D63 -3.11478 -0.00000 0.00000 0.00029 0.00029 -3.11449 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-5.316287D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5315 -DE/DX = 0.0 ! ! R3 R(1,20) 1.1009 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5361 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,19) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5369 -DE/DX = 0.0 ! ! R9 R(3,16) 1.1005 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5396 -DE/DX = 0.0 ! ! R12 R(4,14) 1.0981 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0976 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5385 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1035 -DE/DX = 0.0 ! ! R16 R(5,10) 1.5319 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0931 -DE/DX = 0.0 ! ! R18 R(6,8) 1.8514 -DE/DX = 0.0 ! ! R19 R(10,11) 1.096 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0967 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.845 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.4115 -DE/DX = 0.0 ! ! A3 A(2,1,21) 111.105 -DE/DX = 0.0 ! ! A4 A(6,1,20) 106.5757 -DE/DX = 0.0 ! ! A5 A(6,1,21) 109.8264 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.7984 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3965 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.1329 -DE/DX = 0.0 ! ! A9 A(1,2,19) 109.4582 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.6119 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.3968 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.7243 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.6058 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.2788 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.1377 -DE/DX = 0.0 ! ! A16 A(4,3,16) 109.1917 -DE/DX = 0.0 ! ! A17 A(4,3,17) 110.0551 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.428 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.1173 -DE/DX = 0.0 ! ! A20 A(3,4,14) 109.7753 -DE/DX = 0.0 ! ! A21 A(3,4,15) 110.1603 -DE/DX = 0.0 ! ! A22 A(5,4,14) 108.9803 -DE/DX = 0.0 ! ! A23 A(5,4,15) 109.041 -DE/DX = 0.0 ! ! A24 A(14,4,15) 106.6048 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.5363 -DE/DX = 0.0 ! ! A26 A(4,5,9) 107.3164 -DE/DX = 0.0 ! ! A27 A(4,5,10) 112.61 -DE/DX = 0.0 ! ! A28 A(6,5,9) 103.5205 -DE/DX = 0.0 ! ! A29 A(6,5,10) 113.617 -DE/DX = 0.0 ! ! A30 A(9,5,10) 107.5451 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.2256 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.5336 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.2555 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.0099 -DE/DX = 0.0 ! ! A35 A(5,6,8) 111.3425 -DE/DX = 0.0 ! ! A36 A(7,6,8) 103.1041 -DE/DX = 0.0 ! ! A37 A(5,10,11) 110.3448 -DE/DX = 0.0 ! ! A38 A(5,10,12) 111.3781 -DE/DX = 0.0 ! ! A39 A(5,10,13) 111.199 -DE/DX = 0.0 ! ! A40 A(11,10,12) 107.8697 -DE/DX = 0.0 ! ! A41 A(11,10,13) 108.0821 -DE/DX = 0.0 ! ! A42 A(12,10,13) 107.83 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.1408 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 68.0241 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -175.5135 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 65.3277 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -173.5073 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -57.045 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -176.9967 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -55.8318 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 60.6306 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 52.4543 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 175.6686 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -71.5454 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -67.6564 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 55.5578 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 168.3438 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 177.0122 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -59.7735 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 53.0125 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 53.9379 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -66.933 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 176.4911 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -66.947 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 172.182 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 55.6062 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 175.7681 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 54.8972 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -61.6786 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.7206 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 66.5578 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -176.3452 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 66.2011 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -172.5205 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -55.4235 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -177.3211 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -56.0427 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 61.0542 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 53.5512 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -59.1742 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) -177.3321 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -68.1835 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 179.0912 -DE/DX = 0.0 ! ! D42 D(14,4,5,10) 60.9333 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 175.8151 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 63.0897 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) -55.0682 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -52.1411 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -175.6492 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 70.6885 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 62.9466 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -60.5615 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -174.2239 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) 179.2758 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 55.7678 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -57.8946 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) 59.4851 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 179.2606 -DE/DX = 0.0 ! ! D57 D(4,5,10,13) -60.4404 -DE/DX = 0.0 ! ! D58 D(6,5,10,11) -172.483 -DE/DX = 0.0 ! ! D59 D(6,5,10,12) -52.7075 -DE/DX = 0.0 ! ! D60 D(6,5,10,13) 67.5915 -DE/DX = 0.0 ! ! D61 D(9,5,10,11) -58.5384 -DE/DX = 0.0 ! ! D62 D(9,5,10,12) 61.2372 -DE/DX = 0.0 ! ! D63 D(9,5,10,13) -178.4638 -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 0.897664D+00 0.228163D+01 0.761071D+01 x 0.467633D+00 0.118860D+01 0.396475D+01 y -0.766008D+00 -0.194700D+01 -0.649449D+01 z 0.187543D-01 0.476686D-01 0.159005D+00 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 0.806543D+02 0.119517D+02 0.132981D+02 aniso 0.111829D+02 0.165713D+01 0.184380D+01 xx 0.824143D+02 0.122125D+02 0.135883D+02 yx -0.916781D+00 -0.135853D+00 -0.151157D+00 yy 0.831320D+02 0.123189D+02 0.137066D+02 zx -0.977908D-01 -0.144911D-01 -0.161235D-01 zy -0.521905D+01 -0.773384D+00 -0.860505D+00 zz 0.764167D+02 0.113238D+02 0.125994D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.05320506 -0.06403600 0.08192034 6 -1.49326441 2.38964575 0.14948295 6 -0.04568490 4.51717288 1.49294429 6 2.58591420 4.91913305 0.33165992 6 4.14724100 2.46459527 0.28050157 6 2.70113972 0.30684555 -1.02565648 1 3.78803473 -1.44567162 -0.90719228 17 2.44447505 0.84958522 -4.47233759 1 4.33202668 1.80531280 2.25030276 6 6.81874140 2.86639253 -0.75950665 1 7.84275263 4.24445813 0.39898273 1 7.90427920 1.10093778 -0.75593393 1 6.76643230 3.57371151 -2.70231277 1 2.39605404 5.63875945 -1.60542905 1 3.62622059 6.36070908 1.40021584 1 0.16116974 4.04156342 3.50685060 1 -1.13377901 6.28025681 1.41561152 1 -1.93623283 2.96738632 -1.79180207 1 -3.30413975 2.03873651 1.09534909 1 0.31462983 -0.77019840 2.02129798 1 -0.94423506 -1.54496782 -0.96446950 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.897664D+00 0.228163D+01 0.761071D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.897664D+00 0.228163D+01 0.761071D+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 0.806543D+02 0.119517D+02 0.132981D+02 aniso 0.111829D+02 0.165713D+01 0.184380D+01 xx 0.827792D+02 0.122666D+02 0.136484D+02 yx 0.119013D+01 0.176359D+00 0.196225D+00 yy 0.752505D+02 0.111510D+02 0.124071D+02 zx -0.217754D+01 -0.322678D+00 -0.359028D+00 zy 0.364598D+01 0.540278D+00 0.601140D+00 zz 0.839334D+02 0.124376D+02 0.138387D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\Freq\RB3LYP\6-31G(d)\C7H13Cl1\BESSELMAN\24-Jul-2 020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C7H13Cl R,S-1-chloro-2-methylcyclohexane\\0,1\C,0.0284980635,-0 .034448507,-0.0426778858\C,0.011701863,-0.0490166155,1.4923849676\C,1. 4346882869,0.0006843677,2.0688993244\C,2.229571219,1.1924575828,1.5121 146875\C,2.2564645321,1.2029117301,-0.0272491023\C,0.8373717902,1.1321 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In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 23 minutes 38.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 58.7 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 09:05:04 2020.