Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/71083/Gau-28158.inp -scrdir=/home/scan-user-1/run/71083/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28159. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, 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, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 4-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3774434.cx1b/rwf --------------------------- # b3lyp/6-31G(d,p) opt freq --------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0 -0.8835 -1.7179 -0.4737 C 0 -0.5859 -0.431 0.2563 C 0 0.4784 0.4848 -0.3177 C 0 -0.7519 -0.5383 1.7468 C 0 -0.0876 0.554 2.5035 C 0 -0.6088 -1.6218 -1.9333 C 0 1.1766 0.0551 -1.5847 C 0 0.3248 -0.8186 -2.4367 C 0 0.8449 1.3559 2.0009 C 0 1.3585 1.2769 0.6091 C 0 -0.983 0.8527 -0.4359 Cl 0 -1.5766 2.1841 0.5888 H 0 -0.2743 -2.5498 -0.0554 H 0 -1.94 -2.009 -0.2891 H 0 -0.3544 -1.5103 2.1158 H 0 -1.8391 -0.5595 1.9834 H 0 -0.4157 0.663 3.5431 H 0 -1.207 -2.2723 -2.579 H 0 2.1128 -0.4954 -1.3426 H 0 1.505 0.9557 -2.1469 H 0 0.5242 -0.7832 -3.5124 H 0 1.3 2.1381 2.6186 H 0 2.3837 0.8447 0.6398 H 0 1.4861 2.3003 0.1911 H 0 -1.5176 0.8741 -1.3935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5092 estimate D2E/DX2 ! ! R2 R(1,6) 1.4883 estimate D2E/DX2 ! ! R3 R(1,13) 1.1127 estimate D2E/DX2 ! ! R4 R(1,14) 1.1113 estimate D2E/DX2 ! ! R5 R(2,3) 1.5169 estimate D2E/DX2 ! ! R6 R(2,4) 1.5035 estimate D2E/DX2 ! ! R7 R(2,11) 1.5115 estimate D2E/DX2 ! ! R8 R(3,7) 1.5091 estimate D2E/DX2 ! ! R9 R(3,10) 1.5036 estimate D2E/DX2 ! ! R10 R(3,11) 1.5116 estimate D2E/DX2 ! ! R11 R(4,5) 1.4856 estimate D2E/DX2 ! ! R12 R(4,15) 1.1131 estimate D2E/DX2 ! ! R13 R(4,16) 1.1128 estimate D2E/DX2 ! ! R14 R(5,9) 1.3286 estimate D2E/DX2 ! ! R15 R(5,17) 1.0956 estimate D2E/DX2 ! ! R16 R(6,8) 1.3305 estimate D2E/DX2 ! ! R17 R(6,18) 1.0945 estimate D2E/DX2 ! ! R18 R(7,8) 1.4882 estimate D2E/DX2 ! ! R19 R(7,19) 1.1127 estimate D2E/DX2 ! ! R20 R(7,20) 1.1113 estimate D2E/DX2 ! ! R21 R(8,21) 1.0946 estimate D2E/DX2 ! ! R22 R(9,10) 1.4856 estimate D2E/DX2 ! ! R23 R(9,22) 1.0957 estimate D2E/DX2 ! ! R24 R(10,23) 1.113 estimate D2E/DX2 ! ! R25 R(10,24) 1.1128 estimate D2E/DX2 ! ! R26 R(11,12) 1.7819 estimate D2E/DX2 ! ! R27 R(11,25) 1.0969 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.5146 estimate D2E/DX2 ! ! A2 A(2,1,13) 110.3477 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.2982 estimate D2E/DX2 ! ! A4 A(6,1,13) 108.4147 estimate D2E/DX2 ! ! A5 A(6,1,14) 110.8108 estimate D2E/DX2 ! ! A6 A(13,1,14) 105.2008 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.0437 estimate D2E/DX2 ! ! A8 A(1,2,4) 113.3838 estimate D2E/DX2 ! ! A9 A(1,2,11) 116.7998 estimate D2E/DX2 ! ! A10 A(3,2,4) 119.7144 estimate D2E/DX2 ! ! A11 A(4,2,11) 119.0502 estimate D2E/DX2 ! ! A12 A(2,3,7) 118.061 estimate D2E/DX2 ! ! A13 A(2,3,10) 119.7014 estimate D2E/DX2 ! ! A14 A(7,3,10) 113.3708 estimate D2E/DX2 ! ! A15 A(7,3,11) 116.8037 estimate D2E/DX2 ! ! A16 A(10,3,11) 119.0681 estimate D2E/DX2 ! ! A17 A(2,4,5) 113.7718 estimate D2E/DX2 ! ! A18 A(2,4,15) 110.5807 estimate D2E/DX2 ! ! A19 A(2,4,16) 108.6619 estimate D2E/DX2 ! ! A20 A(5,4,15) 108.2715 estimate D2E/DX2 ! ! A21 A(5,4,16) 110.0333 estimate D2E/DX2 ! ! A22 A(15,4,16) 105.175 estimate D2E/DX2 ! ! A23 A(4,5,9) 124.3977 estimate D2E/DX2 ! ! A24 A(4,5,17) 114.9968 estimate D2E/DX2 ! ! A25 A(9,5,17) 120.604 estimate D2E/DX2 ! ! A26 A(1,6,8) 122.6532 estimate D2E/DX2 ! ! A27 A(1,6,18) 116.0599 estimate D2E/DX2 ! ! A28 A(8,6,18) 121.2721 estimate D2E/DX2 ! ! A29 A(3,7,8) 112.5198 estimate D2E/DX2 ! ! A30 A(3,7,19) 110.3323 estimate D2E/DX2 ! ! A31 A(3,7,20) 109.3112 estimate D2E/DX2 ! ! A32 A(8,7,19) 108.4017 estimate D2E/DX2 ! ! A33 A(8,7,20) 110.8107 estimate D2E/DX2 ! ! A34 A(19,7,20) 105.2109 estimate D2E/DX2 ! ! A35 A(6,8,7) 122.645 estimate D2E/DX2 ! ! A36 A(6,8,21) 121.2774 estimate D2E/DX2 ! ! A37 A(7,8,21) 116.0629 estimate D2E/DX2 ! ! A38 A(5,9,10) 124.3981 estimate D2E/DX2 ! ! A39 A(5,9,22) 120.6067 estimate D2E/DX2 ! ! A40 A(10,9,22) 114.9937 estimate D2E/DX2 ! ! A41 A(3,10,9) 113.7721 estimate D2E/DX2 ! ! A42 A(3,10,23) 110.5838 estimate D2E/DX2 ! ! A43 A(3,10,24) 108.666 estimate D2E/DX2 ! ! A44 A(9,10,23) 108.2549 estimate D2E/DX2 ! ! A45 A(9,10,24) 110.0375 estimate D2E/DX2 ! ! A46 A(23,10,24) 105.1805 estimate D2E/DX2 ! ! A47 A(2,11,12) 117.306 estimate D2E/DX2 ! ! A48 A(2,11,25) 122.9827 estimate D2E/DX2 ! ! A49 A(3,11,12) 117.3196 estimate D2E/DX2 ! ! A50 A(3,11,25) 122.9685 estimate D2E/DX2 ! ! A51 A(12,11,25) 108.9714 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -28.0402 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -175.414 estimate D2E/DX2 ! ! D3 D(6,1,2,11) 40.3815 estimate D2E/DX2 ! ! D4 D(13,1,2,3) 93.1874 estimate D2E/DX2 ! ! D5 D(13,1,2,4) -54.1865 estimate D2E/DX2 ! ! D6 D(13,1,2,11) 161.6091 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -151.5884 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 61.0377 estimate D2E/DX2 ! ! D9 D(14,1,2,11) -83.1667 estimate D2E/DX2 ! ! D10 D(2,1,6,8) 29.5299 estimate D2E/DX2 ! ! D11 D(2,1,6,18) -151.8534 estimate D2E/DX2 ! ! D12 D(13,1,6,8) -92.7954 estimate D2E/DX2 ! ! D13 D(13,1,6,18) 85.8212 estimate D2E/DX2 ! ! D14 D(14,1,6,8) 152.2319 estimate D2E/DX2 ! ! D15 D(14,1,6,18) -29.1515 estimate D2E/DX2 ! ! D16 D(1,2,3,7) 0.0056 estimate D2E/DX2 ! ! D17 D(1,2,3,10) -145.2391 estimate D2E/DX2 ! ! D18 D(4,2,3,7) 145.2695 estimate D2E/DX2 ! ! D19 D(4,2,3,10) 0.0248 estimate D2E/DX2 ! ! D20 D(1,2,4,5) 162.5981 estimate D2E/DX2 ! ! D21 D(1,2,4,15) 40.5027 estimate D2E/DX2 ! ! D22 D(1,2,4,16) -74.455 estimate D2E/DX2 ! ! D23 D(3,2,4,5) 15.821 estimate D2E/DX2 ! ! D24 D(3,2,4,15) -106.2744 estimate D2E/DX2 ! ! D25 D(3,2,4,16) 138.7679 estimate D2E/DX2 ! ! D26 D(11,2,4,5) -54.0715 estimate D2E/DX2 ! ! D27 D(11,2,4,15) -176.1669 estimate D2E/DX2 ! ! D28 D(11,2,4,16) 68.8754 estimate D2E/DX2 ! ! D29 D(1,2,11,12) 144.141 estimate D2E/DX2 ! ! D30 D(1,2,11,25) 3.6786 estimate D2E/DX2 ! ! D31 D(4,2,11,12) 2.0286 estimate D2E/DX2 ! ! D32 D(4,2,11,25) -138.4338 estimate D2E/DX2 ! ! D33 D(2,3,7,8) 28.0265 estimate D2E/DX2 ! ! D34 D(2,3,7,19) -93.1771 estimate D2E/DX2 ! ! D35 D(2,3,7,20) 151.5877 estimate D2E/DX2 ! ! D36 D(10,3,7,8) 175.3815 estimate D2E/DX2 ! ! D37 D(10,3,7,19) 54.1779 estimate D2E/DX2 ! ! D38 D(10,3,7,20) -61.0573 estimate D2E/DX2 ! ! D39 D(11,3,7,8) -40.3948 estimate D2E/DX2 ! ! D40 D(11,3,7,19) -161.5984 estimate D2E/DX2 ! ! D41 D(11,3,7,20) 83.1664 estimate D2E/DX2 ! ! D42 D(2,3,10,9) -15.8511 estimate D2E/DX2 ! ! D43 D(2,3,10,23) 106.2251 estimate D2E/DX2 ! ! D44 D(2,3,10,24) -138.8066 estimate D2E/DX2 ! ! D45 D(7,3,10,9) -162.6198 estimate D2E/DX2 ! ! D46 D(7,3,10,23) -40.5436 estimate D2E/DX2 ! ! D47 D(7,3,10,24) 74.4247 estimate D2E/DX2 ! ! D48 D(11,3,10,9) 54.0359 estimate D2E/DX2 ! ! D49 D(11,3,10,23) 176.1122 estimate D2E/DX2 ! ! D50 D(11,3,10,24) -68.9196 estimate D2E/DX2 ! ! D51 D(7,3,11,12) -144.1464 estimate D2E/DX2 ! ! D52 D(7,3,11,25) -3.6842 estimate D2E/DX2 ! ! D53 D(10,3,11,12) -2.0253 estimate D2E/DX2 ! ! D54 D(10,3,11,25) 138.4369 estimate D2E/DX2 ! ! D55 D(2,4,5,9) -16.6971 estimate D2E/DX2 ! ! D56 D(2,4,5,17) 163.7489 estimate D2E/DX2 ! ! D57 D(15,4,5,9) 106.6656 estimate D2E/DX2 ! ! D58 D(15,4,5,17) -72.8884 estimate D2E/DX2 ! ! D59 D(16,4,5,9) -138.8901 estimate D2E/DX2 ! ! D60 D(16,4,5,17) 41.5559 estimate D2E/DX2 ! ! D61 D(4,5,9,10) 0.0143 estimate D2E/DX2 ! ! D62 D(4,5,9,22) -179.5142 estimate D2E/DX2 ! ! D63 D(17,5,9,10) 179.5446 estimate D2E/DX2 ! ! D64 D(17,5,9,22) 0.0162 estimate D2E/DX2 ! ! D65 D(1,6,8,7) -0.0223 estimate D2E/DX2 ! ! D66 D(1,6,8,21) 178.5324 estimate D2E/DX2 ! ! D67 D(18,6,8,7) -178.5683 estimate D2E/DX2 ! ! D68 D(18,6,8,21) -0.0136 estimate D2E/DX2 ! ! D69 D(3,7,8,6) -29.4942 estimate D2E/DX2 ! ! D70 D(3,7,8,21) 151.8808 estimate D2E/DX2 ! ! D71 D(19,7,8,6) 92.8059 estimate D2E/DX2 ! ! D72 D(19,7,8,21) -85.819 estimate D2E/DX2 ! ! D73 D(20,7,8,6) -152.2168 estimate D2E/DX2 ! ! D74 D(20,7,8,21) 29.1583 estimate D2E/DX2 ! ! D75 D(5,9,10,3) 16.6895 estimate D2E/DX2 ! ! D76 D(5,9,10,23) -106.665 estimate D2E/DX2 ! ! D77 D(5,9,10,24) 138.8911 estimate D2E/DX2 ! ! D78 D(22,9,10,3) -163.7583 estimate D2E/DX2 ! ! D79 D(22,9,10,23) 72.8872 estimate D2E/DX2 ! ! D80 D(22,9,10,24) -41.5567 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 150 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883500 -1.717900 -0.473700 2 6 0 -0.585900 -0.431000 0.256300 3 6 0 0.478400 0.484800 -0.317700 4 6 0 -0.751900 -0.538300 1.746800 5 6 0 -0.087600 0.554000 2.503500 6 6 0 -0.608800 -1.621800 -1.933300 7 6 0 1.176600 0.055100 -1.584700 8 6 0 0.324800 -0.818600 -2.436700 9 6 0 0.844900 1.355900 2.000900 10 6 0 1.358500 1.276900 0.609100 11 6 0 -0.983000 0.852700 -0.435900 12 17 0 -1.576600 2.184100 0.588800 13 1 0 -0.274300 -2.549800 -0.055400 14 1 0 -1.940000 -2.009000 -0.289100 15 1 0 -0.354400 -1.510300 2.115800 16 1 0 -1.839100 -0.559500 1.983400 17 1 0 -0.415700 0.663000 3.543100 18 1 0 -1.207000 -2.272300 -2.579000 19 1 0 2.112800 -0.495400 -1.342600 20 1 0 1.505000 0.955700 -2.146900 21 1 0 0.524200 -0.783200 -3.512400 22 1 0 1.300000 2.138100 2.618600 23 1 0 2.383700 0.844700 0.639800 24 1 0 1.486100 2.300300 0.191100 25 1 0 -1.517600 0.874100 -1.393500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509164 0.000000 3 C 2.594416 1.516872 0.000000 4 C 2.517816 1.503549 2.611998 0.000000 5 C 3.828669 2.503684 2.878248 1.485600 0.000000 6 C 1.488330 2.492564 2.868786 3.838956 4.968999 7 C 2.936301 2.594606 1.509110 3.894885 4.308188 8 C 2.474287 2.869121 2.492510 4.328917 5.143897 9 C 4.308046 2.878164 2.503806 2.490448 1.328611 10 C 3.894592 2.611911 1.503648 3.007175 2.490490 11 C 2.572803 1.511527 1.511625 2.598551 3.087237 12 Cl 4.103035 2.816166 2.816449 3.071247 2.922400 13 H 1.112725 2.164155 3.137540 2.742655 4.026959 14 H 1.111309 2.149682 3.473977 2.778386 4.218882 15 H 2.651142 2.162457 3.255135 1.113082 2.117269 16 H 2.879653 2.137732 3.428765 1.112849 2.139659 17 H 4.692782 3.468264 3.966982 2.186972 1.095581 18 H 2.200977 3.437307 3.944065 4.682565 5.922232 19 H 3.350717 3.137453 2.163903 4.213400 4.553623 20 H 3.956345 3.474215 2.149797 4.741997 4.931932 21 H 3.476921 3.944549 3.437445 5.417342 6.193017 22 H 5.403585 3.967034 3.468470 3.483310 2.109041 23 H 4.299000 3.254690 2.162522 3.601406 3.108892 24 H 4.711995 3.428912 2.137844 3.935289 3.297467 25 H 2.822513 2.300694 2.300634 3.527415 4.163409 6 7 8 9 10 6 C 0.000000 7 C 2.474100 0.000000 8 C 1.330470 1.488227 0.000000 9 C 5.143721 3.828659 4.969029 0.000000 10 C 4.328571 2.517666 3.838822 1.485642 0.000000 11 C 2.916399 2.572893 2.916639 3.087462 2.598960 12 Cl 4.667173 4.103274 4.667460 2.922944 3.072171 13 H 2.121222 3.351026 3.004424 4.553622 4.213221 14 H 2.150677 3.956297 3.340443 4.931766 4.741730 15 H 4.058616 4.299784 4.654570 3.109120 3.601757 16 H 4.240596 4.712061 4.928172 3.297411 3.935189 17 H 5.937049 5.403637 6.204957 2.108934 3.483248 18 H 1.094496 3.476632 2.116578 6.192706 5.416880 19 H 3.004132 1.112714 2.120957 4.026646 2.742107 20 H 3.340252 1.111304 2.150581 4.219021 2.778519 21 H 2.116718 2.201000 1.094598 5.922421 4.682609 22 H 6.204850 4.692744 5.937099 1.095676 2.187048 23 H 4.653979 2.651218 4.058385 2.117032 1.113002 24 H 4.927936 2.879267 4.240458 2.139721 1.112813 25 H 2.710501 2.822416 2.710708 4.163591 3.527691 11 12 13 14 15 11 C 0.000000 12 Cl 1.781852 0.000000 13 H 3.496290 4.951847 0.000000 14 H 3.021047 4.299402 1.766815 0.000000 15 H 3.534131 4.180203 2.408544 2.923418 0.000000 16 H 2.929203 3.088876 3.250630 2.697311 1.768017 17 H 4.023712 3.519847 4.826104 4.914146 2.600803 18 H 3.795877 5.480060 2.704717 2.418731 4.832051 19 H 3.496206 4.951939 3.402307 4.452644 4.367794 20 H 3.021303 4.299916 4.452955 4.910081 5.263947 21 H 3.796403 5.480700 3.963499 4.238458 5.742582 22 H 4.024216 3.520942 5.621842 6.012550 4.037409 23 H 3.534383 4.180977 4.367024 5.263159 3.901512 24 H 2.930039 3.090598 5.165582 5.526194 4.648934 25 H 1.096929 2.376782 3.880644 3.116149 4.399271 16 17 18 19 20 16 H 0.000000 17 H 2.439926 0.000000 18 H 4.914136 6.835368 0.000000 19 H 5.165646 5.621856 3.963222 0.000000 20 H 5.526139 6.012559 4.238117 1.766921 0.000000 21 H 5.986572 7.263263 2.466923 2.704535 2.418746 22 H 4.187418 2.444227 7.263038 4.825668 4.914274 23 H 4.648557 4.037178 5.741906 2.408145 2.924061 24 H 4.737906 4.187302 5.986227 3.249758 2.697137 25 H 3.682665 5.062486 3.376643 3.880454 3.116148 21 22 23 24 25 21 H 0.000000 22 H 6.835570 0.000000 23 H 4.832035 2.600565 0.000000 24 H 4.914177 2.440020 1.767990 0.000000 25 H 3.377177 5.062955 4.399468 3.683370 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -1.624765 -1.467650 -0.355432 2 6 0 -0.298509 -0.758037 -0.232665 3 6 0 -0.298852 0.758833 -0.230037 4 6 0 0.838198 -1.501940 -0.876999 5 6 0 2.037511 -0.662007 -1.128335 6 6 0 -2.752961 -0.665763 0.191633 7 6 0 -1.625178 1.468646 -0.350190 8 6 0 -2.753255 0.664705 0.193814 9 6 0 2.037170 0.666603 -1.126441 10 6 0 0.837461 1.505232 -0.872405 11 6 0 -0.046481 -0.001866 1.051626 12 17 0 1.617967 -0.003022 1.687716 13 1 0 -1.842566 -1.698954 -1.421836 14 1 0 -1.560963 -2.455401 0.149827 15 1 0 0.515508 -1.947905 -1.844437 16 1 0 1.107700 -2.368153 -0.232424 17 1 0 2.958777 -1.219245 -1.330951 18 1 0 -3.605001 -1.234740 0.576619 19 1 0 -1.842943 1.703347 -1.415848 20 1 0 -1.561717 2.454672 0.158456 21 1 0 -3.605669 1.232179 0.580476 22 1 0 2.958148 1.224980 -1.327737 23 1 0 0.514564 1.953602 -1.838571 24 1 0 1.106605 2.369748 -0.225469 25 1 0 -0.749906 -0.003295 1.893316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3697189 0.7230684 0.7221679 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 825.2420368782 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.138351110 A.U. after 13 cycles Convg = 0.9840D-08 -V/T = 2.0061 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.51967 -10.23668 -10.20424 -10.20400 -10.19395 Alpha occ. eigenvalues -- -10.19394 -10.18930 -10.18929 -10.18621 -10.18531 Alpha occ. eigenvalues -- -10.17344 -10.17252 -9.43655 -7.20045 -7.19088 Alpha occ. eigenvalues -- -7.19033 -0.91457 -0.82470 -0.80270 -0.77752 Alpha occ. eigenvalues -- -0.76650 -0.71853 -0.67236 -0.64185 -0.58751 Alpha occ. eigenvalues -- -0.56499 -0.50762 -0.50742 -0.47997 -0.47676 Alpha occ. eigenvalues -- -0.46875 -0.44160 -0.44058 -0.42270 -0.39931 Alpha occ. eigenvalues -- -0.39151 -0.38614 -0.37857 -0.37331 -0.36112 Alpha occ. eigenvalues -- -0.35707 -0.33187 -0.30340 -0.29693 -0.27657 Alpha occ. eigenvalues -- -0.25603 -0.24316 -0.21728 Alpha virt. eigenvalues -- 0.01411 0.03713 0.04427 0.08324 0.10249 Alpha virt. eigenvalues -- 0.10821 0.11903 0.12249 0.13103 0.15882 Alpha virt. eigenvalues -- 0.16071 0.16361 0.17317 0.18777 0.18811 Alpha virt. eigenvalues -- 0.20537 0.20593 0.21453 0.22982 0.23824 Alpha virt. eigenvalues -- 0.25811 0.27243 0.28255 0.28529 0.31145 Alpha virt. eigenvalues -- 0.32325 0.40378 0.42425 0.43789 0.44542 Alpha virt. eigenvalues -- 0.48351 0.48575 0.48726 0.50365 0.50842 Alpha virt. eigenvalues -- 0.51802 0.52632 0.55053 0.56781 0.57500 Alpha virt. eigenvalues -- 0.58319 0.59859 0.60783 0.60906 0.62252 Alpha virt. eigenvalues -- 0.64367 0.66621 0.66864 0.68301 0.68521 Alpha virt. eigenvalues -- 0.68825 0.70349 0.70895 0.73532 0.73869 Alpha virt. eigenvalues -- 0.77963 0.79398 0.80141 0.81476 0.83329 Alpha virt. eigenvalues -- 0.83865 0.84316 0.85617 0.86439 0.86761 Alpha virt. eigenvalues -- 0.87537 0.89016 0.90274 0.90339 0.91368 Alpha virt. eigenvalues -- 0.92000 0.92358 0.94607 0.94946 0.97192 Alpha virt. eigenvalues -- 0.98229 1.00492 1.01244 1.04625 1.08672 Alpha virt. eigenvalues -- 1.10363 1.12061 1.12572 1.15080 1.16098 Alpha virt. eigenvalues -- 1.19083 1.21006 1.26759 1.32059 1.34749 Alpha virt. eigenvalues -- 1.35914 1.37641 1.39693 1.42583 1.46123 Alpha virt. eigenvalues -- 1.47886 1.53374 1.58304 1.65877 1.69607 Alpha virt. eigenvalues -- 1.70241 1.73721 1.74008 1.75933 1.78252 Alpha virt. eigenvalues -- 1.78255 1.80772 1.82388 1.83716 1.86018 Alpha virt. eigenvalues -- 1.86886 1.87971 1.89768 1.89857 1.91525 Alpha virt. eigenvalues -- 1.93260 1.94082 1.97728 1.97892 2.00212 Alpha virt. eigenvalues -- 2.02054 2.03972 2.04925 2.07775 2.09366 Alpha virt. eigenvalues -- 2.11506 2.16717 2.16871 2.18207 2.18430 Alpha virt. eigenvalues -- 2.20289 2.22755 2.23493 2.23875 2.26150 Alpha virt. eigenvalues -- 2.29780 2.32869 2.33133 2.36153 2.39478 Alpha virt. eigenvalues -- 2.40392 2.40814 2.43053 2.44599 2.45681 Alpha virt. eigenvalues -- 2.47495 2.48897 2.49572 2.51397 2.52912 Alpha virt. eigenvalues -- 2.55707 2.56967 2.57929 2.59043 2.63570 Alpha virt. eigenvalues -- 2.64689 2.65522 2.65723 2.68995 2.69968 Alpha virt. eigenvalues -- 2.72120 2.78329 2.78461 2.78649 2.79276 Alpha virt. eigenvalues -- 2.79937 2.84802 2.85543 2.90389 2.93300 Alpha virt. eigenvalues -- 2.93863 2.96522 3.01093 3.09930 3.17309 Alpha virt. eigenvalues -- 3.22074 3.23342 3.26099 3.27370 3.28163 Alpha virt. eigenvalues -- 3.30240 3.32510 3.37432 3.40621 3.42427 Alpha virt. eigenvalues -- 3.45807 3.46068 3.63286 3.64990 4.15686 Alpha virt. eigenvalues -- 4.25200 4.33394 4.36791 4.37383 4.42629 Alpha virt. eigenvalues -- 4.49199 4.52315 4.55112 4.70331 4.72074 Alpha virt. eigenvalues -- 4.91170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.940073 0.375578 -0.033513 -0.034603 0.003888 0.373799 2 C 0.375578 5.036245 0.348311 0.384404 -0.031103 -0.032993 3 C -0.033513 0.348311 5.036254 -0.034517 -0.009224 -0.017772 4 C -0.034603 0.384404 -0.034517 4.945839 0.372697 0.004065 5 C 0.003888 -0.031103 -0.009224 0.372697 4.836412 -0.000157 6 C 0.373799 -0.032993 -0.017772 0.004065 -0.000157 4.856376 7 C -0.024474 -0.033473 0.375617 0.002183 0.000562 -0.049654 8 C -0.049636 -0.017769 -0.032989 0.000707 -0.000018 0.690616 9 C 0.000562 -0.009233 -0.031105 -0.046809 0.712899 -0.000018 10 C 0.002184 -0.034509 0.384385 -0.028295 -0.046802 0.000708 11 C -0.033808 0.168345 0.168342 -0.032473 -0.008306 -0.005000 12 Cl 0.002749 -0.052746 -0.052704 -0.007592 -0.023931 0.000202 13 H 0.368944 -0.032255 -0.005766 -0.008294 0.000078 -0.037158 14 H 0.367068 -0.036627 0.006135 -0.002620 0.000015 -0.030809 15 H -0.006600 -0.036810 -0.002421 0.372230 -0.036180 0.000277 16 H -0.002975 -0.032998 0.005215 0.361928 -0.032961 -0.000106 17 H -0.000158 0.004359 0.000092 -0.051076 0.369106 0.000002 18 H -0.048659 0.004020 0.000069 -0.000169 0.000002 0.371103 19 H 0.002331 -0.005770 -0.032282 0.000256 -0.000013 -0.006919 20 H 0.000207 0.006133 -0.036614 -0.000119 -0.000013 0.003949 21 H 0.005941 0.000069 0.004020 0.000006 0.000000 -0.038428 22 H 0.000004 0.000092 0.004358 0.006358 -0.035749 0.000000 23 H 0.000144 -0.002431 -0.036796 0.001293 -0.003195 -0.000020 24 H -0.000146 0.005218 -0.033006 0.000417 0.001870 -0.000013 25 H -0.006808 -0.025681 -0.025687 0.001222 -0.000193 0.006898 7 8 9 10 11 12 1 C -0.024474 -0.049636 0.000562 0.002184 -0.033808 0.002749 2 C -0.033473 -0.017769 -0.009233 -0.034509 0.168345 -0.052746 3 C 0.375617 -0.032989 -0.031105 0.384385 0.168342 -0.052704 4 C 0.002183 0.000707 -0.046809 -0.028295 -0.032473 -0.007592 5 C 0.000562 -0.000018 0.712899 -0.046802 -0.008306 -0.023931 6 C -0.049654 0.690616 -0.000018 0.000708 -0.005000 0.000202 7 C 4.940026 0.373788 0.003889 -0.034614 -0.033811 0.002746 8 C 0.373788 4.856336 -0.000157 0.004067 -0.005005 0.000201 9 C 0.003889 -0.000157 4.836449 0.372687 -0.008296 -0.023925 10 C -0.034614 0.004067 0.372687 4.945777 -0.032446 -0.007570 11 C -0.033811 -0.005005 -0.008296 -0.032446 5.441749 0.244248 12 Cl 0.002746 0.000201 -0.023925 -0.007570 0.244248 17.008622 13 H 0.002327 -0.006921 -0.000013 0.000256 0.007002 -0.000134 14 H 0.000207 0.003951 -0.000013 -0.000119 -0.008634 0.000264 15 H 0.000144 -0.000020 -0.003197 0.001290 0.006046 0.000173 16 H -0.000146 -0.000013 0.001872 0.000417 -0.012196 0.005560 17 H 0.000004 0.000000 -0.035754 0.006358 0.000248 0.000377 18 H 0.005945 -0.038432 0.000000 0.000006 0.000337 0.000004 19 H 0.368936 -0.037174 0.000078 -0.008300 0.007003 -0.000134 20 H 0.367092 -0.030819 0.000015 -0.002624 -0.008630 0.000264 21 H -0.048657 0.371091 0.000002 -0.000169 0.000337 0.000004 22 H -0.000158 0.000002 0.369091 -0.051074 0.000248 0.000375 23 H -0.006599 0.000277 -0.036199 0.372233 0.006042 0.000171 24 H -0.002977 -0.000106 -0.032954 0.361936 -0.012172 0.005550 25 H -0.006808 0.006895 -0.000193 0.001222 0.387564 -0.046179 13 14 15 16 17 18 1 C 0.368944 0.367068 -0.006600 -0.002975 -0.000158 -0.048659 2 C -0.032255 -0.036627 -0.036810 -0.032998 0.004359 0.004020 3 C -0.005766 0.006135 -0.002421 0.005215 0.000092 0.000069 4 C -0.008294 -0.002620 0.372230 0.361928 -0.051076 -0.000169 5 C 0.000078 0.000015 -0.036180 -0.032961 0.369106 0.000002 6 C -0.037158 -0.030809 0.000277 -0.000106 0.000002 0.371103 7 C 0.002327 0.000207 0.000144 -0.000146 0.000004 0.005945 8 C -0.006921 0.003951 -0.000020 -0.000013 0.000000 -0.038432 9 C -0.000013 -0.000013 -0.003197 0.001872 -0.035754 0.000000 10 C 0.000256 -0.000119 0.001290 0.000417 0.006358 0.000006 11 C 0.007002 -0.008634 0.006046 -0.012196 0.000248 0.000337 12 Cl -0.000134 0.000264 0.000173 0.005560 0.000377 0.000004 13 H 0.634272 -0.043007 0.006624 -0.000504 -0.000005 0.002865 14 H -0.043007 0.645172 -0.000890 0.003963 0.000003 -0.006277 15 H 0.006624 -0.000890 0.634264 -0.042653 0.001139 -0.000002 16 H -0.000504 0.003963 -0.042653 0.639289 -0.004298 0.000004 17 H -0.000005 0.000003 0.001139 -0.004298 0.645307 0.000000 18 H 0.002865 -0.006277 -0.000002 0.000004 0.000000 0.637122 19 H 0.000691 -0.000080 -0.000017 -0.000003 0.000000 -0.000175 20 H -0.000080 0.000030 -0.000003 0.000005 0.000000 -0.000147 21 H -0.000175 -0.000147 0.000000 0.000000 0.000000 -0.009240 22 H 0.000000 0.000000 -0.000162 -0.000141 -0.010160 0.000000 23 H -0.000017 -0.000003 0.000191 -0.000045 -0.000162 0.000000 24 H -0.000003 0.000005 -0.000045 0.000060 -0.000141 0.000000 25 H 0.000170 0.000939 -0.000066 0.000419 0.000007 -0.000161 19 20 21 22 23 24 1 C 0.002331 0.000207 0.005941 0.000004 0.000144 -0.000146 2 C -0.005770 0.006133 0.000069 0.000092 -0.002431 0.005218 3 C -0.032282 -0.036614 0.004020 0.004358 -0.036796 -0.033006 4 C 0.000256 -0.000119 0.000006 0.006358 0.001293 0.000417 5 C -0.000013 -0.000013 0.000000 -0.035749 -0.003195 0.001870 6 C -0.006919 0.003949 -0.038428 0.000000 -0.000020 -0.000013 7 C 0.368936 0.367092 -0.048657 -0.000158 -0.006599 -0.002977 8 C -0.037174 -0.030819 0.371091 0.000002 0.000277 -0.000106 9 C 0.000078 0.000015 0.000002 0.369091 -0.036199 -0.032954 10 C -0.008300 -0.002624 -0.000169 -0.051074 0.372233 0.361936 11 C 0.007003 -0.008630 0.000337 0.000248 0.006042 -0.012172 12 Cl -0.000134 0.000264 0.000004 0.000375 0.000171 0.005550 13 H 0.000691 -0.000080 -0.000175 0.000000 -0.000017 -0.000003 14 H -0.000080 0.000030 -0.000147 0.000000 -0.000003 0.000005 15 H -0.000017 -0.000003 0.000000 -0.000162 0.000191 -0.000045 16 H -0.000003 0.000005 0.000000 -0.000141 -0.000045 0.000060 17 H 0.000000 0.000000 0.000000 -0.010160 -0.000162 -0.000141 18 H -0.000175 -0.000147 -0.009240 0.000000 0.000000 0.000000 19 H 0.634298 -0.042987 0.002866 -0.000005 0.006628 -0.000505 20 H -0.042987 0.645108 -0.006278 0.000003 -0.000890 0.003964 21 H 0.002866 -0.006278 0.637125 0.000000 -0.000002 0.000004 22 H -0.000005 0.000003 0.000000 0.645328 0.001143 -0.004301 23 H 0.006628 -0.000890 -0.000002 0.001143 0.634257 -0.042657 24 H -0.000505 0.003964 0.000004 -0.004301 -0.042657 0.639303 25 H 0.000170 0.000939 -0.000160 0.000007 -0.000066 0.000418 25 1 C -0.006808 2 C -0.025681 3 C -0.025687 4 C 0.001222 5 C -0.000193 6 C 0.006898 7 C -0.006808 8 C 0.006895 9 C -0.000193 10 C 0.001222 11 C 0.387564 12 Cl -0.046179 13 H 0.000170 14 H 0.000939 15 H -0.000066 16 H 0.000419 17 H 0.000007 18 H -0.000161 19 H 0.000170 20 H 0.000939 21 H -0.000160 22 H 0.000007 23 H -0.000066 24 H 0.000418 25 H 0.551844 Mulliken atomic charges: 1 1 C -0.202091 2 C 0.051624 3 C 0.051599 4 C -0.207036 5 C -0.069684 6 C -0.088947 7 C -0.202095 8 C -0.088872 9 C -0.069678 10 C -0.207005 11 C -0.236733 12 Cl -0.056596 13 H 0.111101 14 H 0.101475 15 H 0.106686 16 H 0.110309 17 H 0.074752 18 H 0.081786 19 H 0.111106 20 H 0.101496 21 H 0.081792 22 H 0.074740 23 H 0.106703 24 H 0.110282 25 H 0.153287 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010485 2 C 0.051624 3 C 0.051599 4 C 0.009958 5 C 0.005068 6 C -0.007161 7 C 0.010507 8 C -0.007080 9 C 0.005063 10 C 0.009980 11 C -0.083446 12 Cl -0.056596 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1956.1139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7395 Y= 0.0024 Z= -1.3687 Tot= 2.2135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.0469 YY= -73.9892 ZZ= -81.2095 XY= 0.0036 XZ= -3.3453 YZ= 0.0119 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2984 YY= 3.7593 ZZ= -3.4609 XY= 0.0036 XZ= -3.3453 YZ= 0.0119 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.1170 YYY= 0.0050 ZZZ= 4.0140 XYY= 0.4056 XXY= -0.0016 XXZ= 2.2565 XZZ= -4.4547 YZZ= -0.0084 YYZ= -0.7567 XYZ= 0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1428.0294 YYYY= -621.3521 ZZZZ= -569.1103 XXXY= -0.0081 XXXZ= -12.9287 YYYX= 0.0134 YYYZ= -0.0085 ZZZX= 13.4367 ZZZY= 0.0238 XXYY= -329.0359 XXZZ= -344.8576 YYZZ= -194.6167 XXYZ= 0.0361 YYXZ= -2.5351 ZZXY= -0.0261 N-N= 8.252420368782D+02 E-N=-3.732264788273D+03 KE= 8.817800384087D+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 -0.007552945 -0.011569157 0.002725317 2 6 0.001930916 -0.004407353 -0.003461506 3 6 0.001926813 -0.004310673 -0.003336446 4 6 -0.009831505 -0.006204336 0.008882821 5 6 0.004641055 -0.000654513 0.020089452 6 6 -0.007278057 -0.011109532 -0.011419826 7 6 0.011175979 0.004453727 -0.007327434 8 6 0.003189197 -0.002064894 -0.017139326 9 6 0.011306122 0.005120166 0.016501476 10 6 0.009738150 0.010685430 -0.001689806 11 6 -0.002358684 0.006089101 0.005242459 12 17 -0.018509734 0.014141613 -0.011795549 13 1 -0.003450803 0.006203323 0.000314196 14 1 0.006716774 0.001690359 -0.001835141 15 1 -0.002811376 0.005158790 -0.005719112 16 1 0.007270546 -0.000033697 -0.000481779 17 1 0.003740920 0.001876496 -0.004032090 18 1 0.004233523 0.003528441 -0.000512262 19 1 -0.005111290 0.004767277 0.001212685 20 1 -0.002298292 -0.006065341 0.003047632 21 1 -0.003227755 -0.002855400 0.003556746 22 1 -0.003717851 -0.004532613 -0.000070374 23 1 -0.007403637 0.001156419 -0.003252304 24 1 -0.000118438 -0.006370392 0.003499901 25 1 0.007800372 -0.004693245 0.007000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.020089452 RMS 0.007132331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017518537 RMS 0.006185801 Search for a local minimum. Step number 1 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00860 0.00917 0.01084 0.01237 0.01570 Eigenvalues --- 0.01594 0.01868 0.01913 0.02023 0.02101 Eigenvalues --- 0.02637 0.02956 0.03276 0.03858 0.04239 Eigenvalues --- 0.04386 0.04468 0.05605 0.05854 0.05906 Eigenvalues --- 0.05921 0.06949 0.09540 0.09549 0.09711 Eigenvalues --- 0.09754 0.09791 0.09913 0.10116 0.10234 Eigenvalues --- 0.11211 0.11343 0.14782 0.15994 0.15997 Eigenvalues --- 0.15999 0.16000 0.17670 0.18098 0.19002 Eigenvalues --- 0.21680 0.21690 0.22009 0.23116 0.27600 Eigenvalues --- 0.29462 0.29817 0.30467 0.31002 0.31567 Eigenvalues --- 0.32276 0.32284 0.32300 0.32304 0.32313 Eigenvalues --- 0.32314 0.32402 0.32462 0.32462 0.33105 Eigenvalues --- 0.33169 0.33414 0.34024 0.34165 0.34176 Eigenvalues --- 0.34287 0.34298 0.56180 0.56921 RFO step: Lambda=-3.43146689D-02 EMin= 8.59630212D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.09587898 RMS(Int)= 0.00587205 Iteration 2 RMS(Cart)= 0.00624514 RMS(Int)= 0.00080422 Iteration 3 RMS(Cart)= 0.00003484 RMS(Int)= 0.00080393 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00080393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85191 0.01452 0.00000 0.03734 0.03762 2.88953 R2 2.81254 0.01257 0.00000 0.03566 0.03534 2.84787 R3 2.10275 -0.00641 0.00000 -0.01726 -0.01726 2.08548 R4 2.10007 -0.00713 0.00000 -0.01915 -0.01915 2.08092 R5 2.86647 -0.00031 0.00000 0.00599 0.00370 2.87017 R6 2.84130 0.01483 0.00000 0.04593 0.04591 2.88721 R7 2.85637 0.00954 0.00000 0.02599 0.02741 2.88378 R8 2.85181 0.01454 0.00000 0.03738 0.03767 2.88947 R9 2.84148 0.01478 0.00000 0.04579 0.04578 2.88726 R10 2.85656 0.00950 0.00000 0.02581 0.02725 2.88381 R11 2.80738 0.01669 0.00000 0.03696 0.03698 2.84436 R12 2.10342 -0.00741 0.00000 -0.01998 -0.01998 2.08344 R13 2.10298 -0.00720 0.00000 -0.01942 -0.01942 2.08356 R14 2.51071 0.00684 0.00000 0.00408 0.00412 2.51483 R15 2.07035 -0.00476 0.00000 -0.01219 -0.01219 2.05816 R16 2.51422 0.00359 0.00000 0.00880 0.00818 2.52240 R17 2.06830 -0.00411 0.00000 -0.01049 -0.01049 2.05781 R18 2.81234 0.01264 0.00000 0.03586 0.03553 2.84787 R19 2.10273 -0.00639 0.00000 -0.01723 -0.01723 2.08550 R20 2.10006 -0.00714 0.00000 -0.01915 -0.01915 2.08091 R21 2.06849 -0.00418 0.00000 -0.01067 -0.01067 2.05782 R22 2.80746 0.01667 0.00000 0.03691 0.03693 2.84439 R23 2.07053 -0.00482 0.00000 -0.01235 -0.01235 2.05818 R24 2.10327 -0.00736 0.00000 -0.01985 -0.01985 2.08342 R25 2.10291 -0.00719 0.00000 -0.01937 -0.01937 2.08355 R26 3.36721 0.00995 0.00000 0.03088 0.03088 3.39809 R27 2.07290 -0.01000 0.00000 -0.02572 -0.02572 2.04717 A1 1.96375 0.00822 0.00000 0.02631 0.02682 1.99056 A2 1.92593 -0.00509 0.00000 -0.02806 -0.02813 1.89780 A3 1.90761 -0.00130 0.00000 0.00238 0.00197 1.90958 A4 1.89219 -0.00090 0.00000 0.00018 0.00024 1.89243 A5 1.93401 -0.00275 0.00000 -0.00234 -0.00270 1.93131 A6 1.83610 0.00125 0.00000 -0.00079 -0.00079 1.83531 A7 2.06025 -0.00311 0.00000 -0.00760 -0.00787 2.05238 A8 1.97892 0.00263 0.00000 -0.00126 -0.00185 1.97707 A9 2.03854 -0.00987 0.00000 -0.04927 -0.04936 1.98918 A10 2.08941 -0.00095 0.00000 -0.01369 -0.01374 2.07567 A11 2.07782 0.00841 0.00000 0.07165 0.07202 2.14984 A12 2.06055 -0.00317 0.00000 -0.00782 -0.00808 2.05247 A13 2.08918 -0.00093 0.00000 -0.01357 -0.01362 2.07556 A14 1.97869 0.00265 0.00000 -0.00114 -0.00173 1.97696 A15 2.03861 -0.00989 0.00000 -0.04933 -0.04942 1.98919 A16 2.07813 0.00841 0.00000 0.07154 0.07191 2.15004 A17 1.98569 0.00535 0.00000 0.04466 0.04318 2.02888 A18 1.93000 -0.00543 0.00000 -0.05218 -0.05165 1.87835 A19 1.89651 0.00055 0.00000 0.01686 0.01585 1.91235 A20 1.88969 -0.00263 0.00000 -0.02616 -0.02521 1.86449 A21 1.92044 0.00099 0.00000 0.01540 0.01405 1.93450 A22 1.83565 0.00082 0.00000 -0.00226 -0.00210 1.83355 A23 2.17115 -0.00344 0.00000 -0.01331 -0.01391 2.15724 A24 2.00707 0.00516 0.00000 0.02372 0.02398 2.03105 A25 2.10494 -0.00172 0.00000 -0.01032 -0.01006 2.09487 A26 2.14070 -0.00416 0.00000 -0.00958 -0.01006 2.13064 A27 2.02563 0.00590 0.00000 0.02371 0.02395 2.04958 A28 2.11660 -0.00174 0.00000 -0.01413 -0.01390 2.10270 A29 1.96384 0.00821 0.00000 0.02624 0.02675 1.99059 A30 1.92566 -0.00506 0.00000 -0.02788 -0.02795 1.89771 A31 1.90784 -0.00133 0.00000 0.00219 0.00178 1.90962 A32 1.89197 -0.00089 0.00000 0.00033 0.00039 1.89236 A33 1.93401 -0.00273 0.00000 -0.00230 -0.00266 1.93136 A34 1.83628 0.00124 0.00000 -0.00090 -0.00091 1.83537 A35 2.14056 -0.00413 0.00000 -0.00944 -0.00992 2.13064 A36 2.11669 -0.00176 0.00000 -0.01424 -0.01400 2.10269 A37 2.02568 0.00589 0.00000 0.02368 0.02392 2.04960 A38 2.17116 -0.00345 0.00000 -0.01331 -0.01392 2.15724 A39 2.10498 -0.00172 0.00000 -0.01034 -0.01009 2.09490 A40 2.00702 0.00517 0.00000 0.02375 0.02401 2.03103 A41 1.98570 0.00536 0.00000 0.04466 0.04319 2.02889 A42 1.93005 -0.00544 0.00000 -0.05227 -0.05173 1.87832 A43 1.89658 0.00054 0.00000 0.01685 0.01583 1.91241 A44 1.88940 -0.00263 0.00000 -0.02604 -0.02508 1.86432 A45 1.92052 0.00100 0.00000 0.01540 0.01406 1.93457 A46 1.83575 0.00082 0.00000 -0.00230 -0.00214 1.83360 A47 2.04738 0.01752 0.00000 0.11309 0.11007 2.15745 A48 2.14645 -0.00345 0.00000 -0.05091 -0.05159 2.09486 A49 2.04761 0.01748 0.00000 0.11285 0.10983 2.15744 A50 2.14620 -0.00342 0.00000 -0.05076 -0.05145 2.09476 A51 1.90191 -0.01525 0.00000 -0.07009 -0.06736 1.83455 D1 -0.48939 0.00069 0.00000 0.01487 0.01471 -0.47469 D2 -3.06155 0.00330 0.00000 0.05661 0.05646 -3.00509 D3 0.70479 -0.00168 0.00000 -0.00132 -0.00077 0.70402 D4 1.62643 0.00156 0.00000 0.01321 0.01293 1.63936 D5 -0.94573 0.00417 0.00000 0.05495 0.05468 -0.89105 D6 2.82061 -0.00081 0.00000 -0.00298 -0.00254 2.81807 D7 -2.64572 -0.00054 0.00000 -0.00213 -0.00242 -2.64814 D8 1.06531 0.00207 0.00000 0.03961 0.03933 1.10464 D9 -1.45153 -0.00291 0.00000 -0.01833 -0.01790 -1.46943 D10 0.51539 -0.00130 0.00000 -0.01704 -0.01688 0.49851 D11 -2.65034 -0.00146 0.00000 -0.01725 -0.01717 -2.66751 D12 -1.61959 0.00037 0.00000 0.00110 0.00108 -1.61851 D13 1.49786 0.00021 0.00000 0.00088 0.00079 1.49865 D14 2.65695 0.00088 0.00000 0.00321 0.00336 2.66030 D15 -0.50879 0.00072 0.00000 0.00299 0.00307 -0.50572 D16 0.00010 -0.00001 0.00000 -0.00006 -0.00005 0.00004 D17 -2.53490 0.00166 0.00000 0.04001 0.03993 -2.49497 D18 2.53543 -0.00167 0.00000 -0.04022 -0.04013 2.49530 D19 0.00043 -0.00001 0.00000 -0.00015 -0.00015 0.00028 D20 2.83787 -0.00639 0.00000 -0.10284 -0.10351 2.73436 D21 0.70691 -0.00269 0.00000 -0.06133 -0.06149 0.64542 D22 -1.29948 -0.00102 0.00000 -0.03969 -0.03976 -1.33925 D23 0.27613 -0.00298 0.00000 -0.06261 -0.06332 0.21280 D24 -1.85484 0.00071 0.00000 -0.02109 -0.02130 -1.87613 D25 2.42196 0.00239 0.00000 0.00054 0.00043 2.42238 D26 -0.94373 -0.00843 0.00000 -0.09119 -0.09067 -1.03439 D27 -3.07469 -0.00473 0.00000 -0.04967 -0.04864 -3.12333 D28 1.20210 -0.00306 0.00000 -0.02804 -0.02691 1.17519 D29 2.51574 -0.01330 0.00000 -0.09791 -0.10098 2.41475 D30 0.06420 -0.00620 0.00000 -0.06292 -0.06191 0.00230 D31 0.03541 -0.01592 0.00000 -0.12903 -0.13123 -0.09583 D32 -2.41612 -0.00883 0.00000 -0.09405 -0.09216 -2.50828 D33 0.48915 -0.00069 0.00000 -0.01478 -0.01462 0.47454 D34 -1.62625 -0.00158 0.00000 -0.01340 -0.01311 -1.63936 D35 2.64571 0.00054 0.00000 0.00211 0.00240 2.64810 D36 3.06098 -0.00330 0.00000 -0.05642 -0.05627 3.00472 D37 0.94558 -0.00419 0.00000 -0.05503 -0.05476 0.89082 D38 -1.06565 -0.00207 0.00000 -0.03953 -0.03925 -1.10491 D39 -0.70502 0.00168 0.00000 0.00140 0.00084 -0.70418 D40 -2.82042 0.00079 0.00000 0.00279 0.00235 -2.81808 D41 1.45153 0.00291 0.00000 0.01829 0.01785 1.46938 D42 -0.27665 0.00299 0.00000 0.06275 0.06347 -0.21319 D43 1.85398 -0.00071 0.00000 0.02134 0.02154 1.87552 D44 -2.42263 -0.00239 0.00000 -0.00041 -0.00029 -2.42293 D45 -2.83825 0.00641 0.00000 0.10299 0.10367 -2.73458 D46 -0.70762 0.00272 0.00000 0.06158 0.06175 -0.64587 D47 1.29896 0.00103 0.00000 0.03983 0.03991 1.33886 D48 0.94310 0.00846 0.00000 0.09142 0.09091 1.03401 D49 3.07374 0.00477 0.00000 0.05001 0.04898 3.12272 D50 -1.20287 0.00308 0.00000 0.02826 0.02714 -1.17573 D51 -2.51583 0.01331 0.00000 0.09810 0.10118 -2.41465 D52 -0.06430 0.00620 0.00000 0.06296 0.06195 -0.00236 D53 -0.03535 0.01594 0.00000 0.12920 0.13140 0.09605 D54 2.41618 0.00883 0.00000 0.09406 0.09217 2.50835 D55 -0.29142 0.00371 0.00000 0.06674 0.06742 -0.22400 D56 2.85796 0.00370 0.00000 0.05221 0.05261 2.91056 D57 1.86167 -0.00159 0.00000 0.01056 0.01075 1.87242 D58 -1.27214 -0.00159 0.00000 -0.00398 -0.00406 -1.27621 D59 -2.42409 -0.00154 0.00000 0.00161 0.00162 -2.42247 D60 0.72529 -0.00155 0.00000 -0.01292 -0.01320 0.71209 D61 0.00025 -0.00001 0.00000 -0.00016 -0.00016 0.00009 D62 -3.13311 -0.00004 0.00000 -0.01552 -0.01555 3.13453 D63 3.13364 0.00002 0.00000 0.01528 0.01532 -3.13423 D64 0.00028 0.00000 0.00000 -0.00007 -0.00007 0.00021 D65 -0.00039 0.00001 0.00000 0.00018 0.00018 -0.00021 D66 3.11598 -0.00006 0.00000 0.00039 0.00032 3.11630 D67 -3.11660 0.00008 0.00000 -0.00011 -0.00004 -3.11664 D68 -0.00024 0.00001 0.00000 0.00010 0.00010 -0.00014 D69 -0.51477 0.00128 0.00000 0.01674 0.01659 -0.49818 D70 2.65082 0.00145 0.00000 0.01703 0.01695 2.66777 D71 1.61977 -0.00037 0.00000 -0.00110 -0.00108 1.61869 D72 -1.49782 -0.00020 0.00000 -0.00082 -0.00072 -1.49855 D73 -2.65668 -0.00088 0.00000 -0.00325 -0.00340 -2.66008 D74 0.50891 -0.00071 0.00000 -0.00296 -0.00304 0.50587 D75 0.29129 -0.00370 0.00000 -0.06660 -0.06727 0.22401 D76 -1.86166 0.00161 0.00000 -0.01039 -0.01059 -1.87224 D77 2.42411 0.00156 0.00000 -0.00146 -0.00146 2.42264 D78 -2.85812 -0.00370 0.00000 -0.05215 -0.05254 -2.91067 D79 1.27212 0.00160 0.00000 0.00406 0.00415 1.27627 D80 -0.72530 0.00155 0.00000 0.01299 0.01327 -0.71203 Item Value Threshold Converged? Maximum Force 0.017519 0.000450 NO RMS Force 0.006186 0.000300 NO Maximum Displacement 0.660904 0.001800 NO RMS Displacement 0.096954 0.001200 NO Predicted change in Energy=-2.188651D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906042 -1.692642 -0.476272 2 6 0 -0.625463 -0.383189 0.261749 3 6 0 0.440230 0.533827 -0.312898 4 6 0 -0.755182 -0.505563 1.779149 5 6 0 -0.001237 0.509519 2.595675 6 6 0 -0.603835 -1.642946 -1.951852 7 6 0 1.153554 0.079749 -1.586851 8 6 0 0.332791 -0.837089 -2.456842 9 6 0 0.932675 1.312856 2.092229 10 6 0 1.347755 1.303491 0.645438 11 6 0 -1.035748 0.865621 -0.513440 12 17 0 -1.848785 2.282024 0.239065 13 1 0 -0.296890 -2.493039 -0.022169 14 1 0 -1.951243 -1.993274 -0.303733 15 1 0 -0.370026 -1.497359 2.068149 16 1 0 -1.821637 -0.519904 2.058677 17 1 0 -0.261108 0.570503 3.651589 18 1 0 -1.165814 -2.311888 -2.601849 19 1 0 2.082164 -0.445744 -1.304943 20 1 0 1.483780 0.962722 -2.155955 21 1 0 0.545973 -0.839266 -3.524722 22 1 0 1.437919 2.031723 2.735805 23 1 0 2.347191 0.839967 0.603311 24 1 0 1.492502 2.330807 0.272183 25 1 0 -1.483924 0.771394 -1.495191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529074 0.000000 3 C 2.606973 1.518828 0.000000 4 C 2.553202 1.527844 2.624120 0.000000 5 C 3.886521 2.575616 2.941986 1.505171 0.000000 6 C 1.507029 2.547054 2.917976 3.903450 5.067173 7 C 2.935420 2.607016 1.529043 3.913543 4.360248 8 C 2.487838 2.918050 2.547047 4.386025 5.239548 9 C 4.360172 2.941941 2.575660 2.500706 1.330789 10 C 3.913394 2.624061 1.527872 2.996719 2.500719 11 C 2.561819 1.526033 1.526045 2.686044 3.296000 12 Cl 4.147101 2.932642 2.932652 3.367265 3.479773 13 H 1.103590 2.154074 3.128863 2.721183 3.994480 14 H 1.101178 2.160980 3.479291 2.825287 4.298030 15 H 2.607590 2.137687 3.232896 1.102508 2.107570 16 H 2.939319 2.162979 3.442494 1.102574 2.159152 17 H 4.751526 3.540240 4.026212 2.215413 1.089131 18 H 2.229131 3.494575 3.989582 4.756530 6.027507 19 H 3.342279 3.128846 2.153986 4.191150 4.524147 20 H 3.947600 3.479321 2.160974 4.759607 4.998866 21 H 3.482765 3.989691 3.494622 5.471327 6.291099 22 H 5.448164 4.026201 3.540292 3.487507 2.099502 23 H 4.261823 3.232560 2.137676 3.580190 3.097390 24 H 4.743558 3.442623 2.163038 3.920207 3.308619 25 H 2.728300 2.270871 2.270821 3.589289 4.359143 6 7 8 9 10 6 C 0.000000 7 C 2.487834 0.000000 8 C 1.334799 1.507027 0.000000 9 C 5.239487 3.886511 5.067166 0.000000 10 C 4.385899 2.553110 3.903380 1.505186 0.000000 11 C 2.923779 2.561805 2.923856 3.296091 2.686226 12 Cl 4.664269 4.147050 4.664339 3.479946 3.367571 13 H 2.130857 3.342342 3.011030 4.524084 4.190965 14 H 2.157437 3.947604 3.345064 4.998811 4.759514 15 H 4.029426 4.262345 4.626602 3.097567 3.580453 16 H 4.339195 4.743545 5.013191 3.308530 3.920085 17 H 6.034515 5.448243 6.296583 2.099479 3.487501 18 H 1.088944 3.482760 2.107575 6.291009 5.471185 19 H 3.011042 1.103599 2.130804 3.994343 2.720875 20 H 3.345041 1.101168 2.157459 4.298067 2.825319 21 H 2.107577 2.229146 1.088953 6.027546 4.756522 22 H 6.296513 4.751465 6.034482 1.089142 2.215420 23 H 4.626258 2.607587 4.029251 2.107452 1.102498 24 H 5.013150 2.939074 4.339133 2.159212 1.102565 25 H 2.610007 2.728199 2.610067 4.359211 3.589405 11 12 13 14 15 11 C 0.000000 12 Cl 1.798191 0.000000 13 H 3.473882 5.027708 0.000000 14 H 3.009217 4.310835 1.750979 0.000000 15 H 3.562508 4.451518 2.316496 2.893441 0.000000 16 H 3.025408 3.341037 3.247774 2.787221 1.750052 17 H 4.246720 4.134652 4.783624 5.007402 2.606760 18 H 3.804594 5.444380 2.728112 2.449439 4.806830 19 H 3.473834 5.027627 3.390696 4.434596 4.300800 20 H 3.009203 4.310762 4.434649 4.895714 5.227968 21 H 3.804774 5.444577 3.963996 4.235870 5.705467 22 H 4.246930 4.135068 5.575791 6.076661 4.021051 23 H 3.562592 4.451788 4.300152 5.227477 3.871965 24 H 3.025891 3.341807 5.153450 5.557763 4.620537 25 H 1.083317 2.328684 3.772979 3.046530 4.368684 16 17 18 19 20 16 H 0.000000 17 H 2.482258 0.000000 18 H 5.036052 6.944938 0.000000 19 H 5.153552 5.575921 3.964066 0.000000 20 H 5.557616 6.076680 4.235828 1.751017 0.000000 21 H 6.073049 7.357872 2.439369 2.728033 2.449524 22 H 4.194521 2.420851 7.357780 4.783361 5.007413 23 H 4.620224 4.020924 5.705124 2.316188 2.893804 24 H 4.722460 4.194544 6.072999 3.247193 2.787040 25 H 3.796246 5.293863 3.291279 3.772877 3.046389 21 22 23 24 25 21 H 0.000000 22 H 6.944951 0.000000 23 H 4.806753 2.606643 0.000000 24 H 5.036047 2.482310 1.750070 0.000000 25 H 3.291460 5.294046 4.368737 3.796642 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -1.579150 0.416036 -1.467851 2 6 0 -0.234027 0.251924 -0.759488 3 6 0 -0.234111 0.252345 0.759340 4 6 0 0.923285 0.921716 -1.498621 5 6 0 2.122639 1.286879 -0.665707 6 6 0 -2.758547 -0.073365 -0.667446 7 6 0 -1.579229 0.416779 1.467569 8 6 0 -2.758629 -0.072914 0.667353 9 6 0 2.122512 1.287464 0.665082 10 6 0 0.923020 0.922924 1.498098 11 6 0 -0.089847 -1.063649 0.000286 12 17 0 1.411313 -2.053604 0.000637 13 1 0 -1.731647 1.485004 -1.695802 14 1 0 -1.540148 -0.084597 -2.447871 15 1 0 0.541767 1.858711 -1.936810 16 1 0 1.218808 0.301712 -2.361134 17 1 0 3.026815 1.554446 -1.210756 18 1 0 -3.634047 -0.411513 -1.219674 19 1 0 -1.731692 1.485895 1.694894 20 1 0 -1.540281 -0.083337 2.447843 21 1 0 -3.634256 -0.410574 1.219695 22 1 0 3.026526 1.555702 1.210095 23 1 0 0.541360 1.860377 1.935154 24 1 0 1.218377 0.303852 2.361326 25 1 0 -0.901392 -1.781264 0.000528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1776826 0.7363177 0.6749364 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 807.1262079536 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=492628231. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.149182269 A.U. after 15 cycles Convg = 0.6488D-08 -V/T = 2.0064 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 -0.002022896 -0.004903644 0.000151860 2 6 -0.002732292 0.000252339 -0.005700473 3 6 -0.003275390 -0.000206307 -0.005360731 4 6 -0.002985597 -0.000172093 0.001029482 5 6 -0.004273849 0.001599410 -0.000711971 6 6 -0.000478155 -0.002638799 -0.000100218 7 6 0.004219703 0.000408935 -0.003200357 8 6 0.002163159 -0.000344644 -0.001540377 9 6 -0.001796823 0.003740172 -0.002052278 10 6 0.000635964 0.002937236 -0.000916795 11 6 0.004485119 0.005691989 0.017360387 12 17 0.002664113 -0.000796736 0.003674241 13 1 -0.000709189 0.001118744 0.000294811 14 1 0.001128540 0.000894721 -0.000946759 15 1 -0.001860206 -0.000435946 -0.002025248 16 1 0.002269724 0.001654700 0.000003913 17 1 0.001049260 -0.000775752 -0.000702171 18 1 0.000775714 0.000693870 0.000150857 19 1 -0.000798778 0.001047880 0.000337028 20 1 -0.001242212 -0.001143941 0.000329565 21 1 -0.000503954 -0.000390750 0.000840737 22 1 0.000285368 -0.001416226 -0.000303913 23 1 -0.000724952 0.000534722 -0.002647897 24 1 -0.001366647 -0.001467667 0.001966563 25 1 0.005094278 -0.005882212 0.000069743 ------------------------------------------------------------------- Cartesian Forces: Max 0.017360387 RMS 0.003046692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009115702 RMS 0.002482949 Search for a local minimum. Step number 2 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.08D-02 DEPred=-2.19D-02 R= 4.95D-01 Trust test= 4.95D-01 RLast= 5.17D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00874 0.00911 0.01071 0.01219 0.01552 Eigenvalues --- 0.01593 0.01849 0.01902 0.02003 0.02090 Eigenvalues --- 0.02858 0.02863 0.03182 0.03785 0.04094 Eigenvalues --- 0.04386 0.04386 0.05689 0.05885 0.05890 Eigenvalues --- 0.05914 0.08098 0.09487 0.09704 0.09741 Eigenvalues --- 0.09905 0.09996 0.10258 0.10328 0.10542 Eigenvalues --- 0.11543 0.11556 0.15627 0.15993 0.15994 Eigenvalues --- 0.16000 0.16151 0.17565 0.17939 0.20307 Eigenvalues --- 0.21069 0.21766 0.22011 0.25243 0.27580 Eigenvalues --- 0.29478 0.29741 0.30529 0.30681 0.31773 Eigenvalues --- 0.32100 0.32279 0.32299 0.32302 0.32314 Eigenvalues --- 0.32329 0.32433 0.32458 0.32462 0.33034 Eigenvalues --- 0.33246 0.33928 0.34130 0.34171 0.34261 Eigenvalues --- 0.34293 0.34588 0.56210 0.56972 RFO step: Lambda=-3.07891061D-03 EMin= 8.74461499D-03 Quartic linear search produced a step of -0.21017. Iteration 1 RMS(Cart)= 0.03363946 RMS(Int)= 0.00052804 Iteration 2 RMS(Cart)= 0.00065992 RMS(Int)= 0.00021380 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00021380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88953 0.00381 -0.00791 0.02116 0.01319 2.90272 R2 2.84787 0.00085 -0.00743 0.01210 0.00475 2.85262 R3 2.08548 -0.00107 0.00363 -0.00777 -0.00414 2.08134 R4 2.08092 -0.00147 0.00402 -0.00926 -0.00524 2.07568 R5 2.87017 0.00326 -0.00078 0.01472 0.01408 2.88425 R6 2.88721 -0.00336 -0.00965 0.00392 -0.00568 2.88153 R7 2.88378 -0.00859 -0.00576 -0.01711 -0.02295 2.86083 R8 2.88947 0.00383 -0.00792 0.02122 0.01324 2.90271 R9 2.88726 -0.00337 -0.00962 0.00385 -0.00573 2.88153 R10 2.88381 -0.00859 -0.00573 -0.01718 -0.02300 2.86081 R11 2.84436 -0.00033 -0.00777 0.01209 0.00427 2.84863 R12 2.08344 -0.00079 0.00420 -0.00791 -0.00371 2.07973 R13 2.08356 -0.00221 0.00408 -0.01116 -0.00708 2.07648 R14 2.51483 0.00271 -0.00087 0.00657 0.00561 2.52044 R15 2.05816 -0.00097 0.00256 -0.00589 -0.00332 2.05483 R16 2.52240 0.00170 -0.00172 0.00433 0.00275 2.52515 R17 2.05781 -0.00092 0.00221 -0.00524 -0.00304 2.05477 R18 2.84787 0.00085 -0.00747 0.01217 0.00477 2.85264 R19 2.08550 -0.00108 0.00362 -0.00776 -0.00414 2.08136 R20 2.08091 -0.00146 0.00403 -0.00926 -0.00523 2.07567 R21 2.05782 -0.00092 0.00224 -0.00531 -0.00307 2.05476 R22 2.84439 -0.00033 -0.00776 0.01206 0.00425 2.84864 R23 2.05818 -0.00098 0.00259 -0.00595 -0.00336 2.05482 R24 2.08342 -0.00079 0.00417 -0.00785 -0.00368 2.07974 R25 2.08355 -0.00221 0.00407 -0.01114 -0.00707 2.07648 R26 3.39809 -0.00030 -0.00649 0.00832 0.00183 3.39992 R27 2.04717 -0.00165 0.00541 -0.01152 -0.00611 2.04106 A1 1.99056 0.00079 -0.00564 0.01699 0.01092 2.00148 A2 1.89780 -0.00118 0.00591 -0.01801 -0.01205 1.88575 A3 1.90958 0.00029 -0.00041 0.00267 0.00249 1.91207 A4 1.89243 -0.00005 -0.00005 -0.00233 -0.00222 1.89021 A5 1.93131 -0.00024 0.00057 -0.00228 -0.00163 1.92968 A6 1.83531 0.00033 0.00017 0.00126 0.00138 1.83669 A7 2.05238 -0.00050 0.00165 -0.00040 0.00114 2.05352 A8 1.97707 -0.00042 0.00039 0.00657 0.00695 1.98402 A9 1.98918 0.00912 0.01037 0.01883 0.02915 2.01833 A10 2.07567 0.00187 0.00289 0.00326 0.00616 2.08183 A11 2.14984 -0.00848 -0.01514 -0.02873 -0.04360 2.10624 A12 2.05247 -0.00051 0.00170 -0.00052 0.00106 2.05353 A13 2.07556 0.00187 0.00286 0.00336 0.00623 2.08179 A14 1.97696 -0.00042 0.00036 0.00665 0.00700 1.98396 A15 1.98919 0.00911 0.01039 0.01879 0.02912 2.01830 A16 2.15004 -0.00848 -0.01511 -0.02881 -0.04366 2.10638 A17 2.02888 -0.00326 -0.00908 -0.00488 -0.01359 2.01529 A18 1.87835 -0.00125 0.01085 -0.01549 -0.00473 1.87362 A19 1.91235 0.00221 -0.00333 0.00614 0.00286 1.91521 A20 1.86449 0.00371 0.00530 0.01868 0.02381 1.88829 A21 1.93450 -0.00083 -0.00295 -0.00714 -0.00996 1.92453 A22 1.83355 -0.00030 0.00044 0.00354 0.00400 1.83755 A23 2.15724 0.00150 0.00292 0.00323 0.00622 2.16346 A24 2.03105 -0.00069 -0.00504 0.00358 -0.00157 2.02949 A25 2.09487 -0.00081 0.00211 -0.00671 -0.00470 2.09017 A26 2.13064 0.00033 0.00211 0.00304 0.00500 2.13564 A27 2.04958 0.00036 -0.00503 0.00652 0.00151 2.05109 A28 2.10270 -0.00068 0.00292 -0.00923 -0.00629 2.09642 A29 1.99059 0.00079 -0.00562 0.01695 0.01090 2.00149 A30 1.89771 -0.00117 0.00587 -0.01787 -0.01195 1.88576 A31 1.90962 0.00028 -0.00037 0.00258 0.00243 1.91205 A32 1.89236 -0.00005 -0.00008 -0.00224 -0.00215 1.89020 A33 1.93136 -0.00024 0.00056 -0.00231 -0.00167 1.92968 A34 1.83537 0.00033 0.00019 0.00119 0.00134 1.83671 A35 2.13064 0.00034 0.00209 0.00308 0.00502 2.13565 A36 2.10269 -0.00068 0.00294 -0.00926 -0.00629 2.09640 A37 2.04960 0.00035 -0.00503 0.00650 0.00150 2.05109 A38 2.15724 0.00150 0.00293 0.00322 0.00622 2.16345 A39 2.09490 -0.00082 0.00212 -0.00673 -0.00472 2.09018 A40 2.03103 -0.00069 -0.00505 0.00361 -0.00155 2.02948 A41 2.02889 -0.00325 -0.00908 -0.00490 -0.01360 2.01528 A42 1.87832 -0.00126 0.01087 -0.01552 -0.00474 1.87357 A43 1.91241 0.00220 -0.00333 0.00612 0.00284 1.91525 A44 1.86432 0.00372 0.00527 0.01880 0.02391 1.88823 A45 1.93457 -0.00083 -0.00295 -0.00717 -0.00999 1.92458 A46 1.83360 -0.00030 0.00045 0.00351 0.00397 1.83758 A47 2.15745 -0.00022 -0.02313 0.01715 -0.00495 2.15249 A48 2.09486 -0.00712 0.01084 -0.03530 -0.02459 2.07027 A49 2.15744 -0.00023 -0.02308 0.01712 -0.00494 2.15251 A50 2.09476 -0.00711 0.01081 -0.03520 -0.02452 2.07024 A51 1.83455 0.00689 0.01416 0.01611 0.02965 1.86420 D1 -0.47469 0.00134 -0.00309 0.04027 0.03729 -0.43739 D2 -3.00509 -0.00076 -0.01187 0.02474 0.01292 -2.99218 D3 0.70402 0.00195 0.00016 0.03996 0.03986 0.74389 D4 1.63936 0.00095 -0.00272 0.03551 0.03288 1.67224 D5 -0.89105 -0.00116 -0.01149 0.01998 0.00850 -0.88255 D6 2.81807 0.00156 0.00053 0.03520 0.03545 2.85352 D7 -2.64814 0.00086 0.00051 0.02870 0.02934 -2.61880 D8 1.10464 -0.00125 -0.00827 0.01317 0.00496 1.10960 D9 -1.46943 0.00147 0.00376 0.02839 0.03191 -1.43752 D10 0.49851 -0.00117 0.00355 -0.04158 -0.03826 0.46026 D11 -2.66751 -0.00079 0.00361 -0.02643 -0.02290 -2.69041 D12 -1.61851 -0.00014 -0.00023 -0.02808 -0.02840 -1.64691 D13 1.49865 0.00024 -0.00017 -0.01293 -0.01305 1.48560 D14 2.66030 -0.00039 -0.00071 -0.02703 -0.02792 2.63238 D15 -0.50572 -0.00001 -0.00065 -0.01188 -0.01257 -0.51829 D16 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00004 D17 -2.49497 -0.00135 -0.00839 -0.01761 -0.02600 -2.52097 D18 2.49530 0.00135 0.00843 0.01747 0.02591 2.52121 D19 0.00028 0.00000 0.00003 -0.00011 -0.00008 0.00020 D20 2.73436 0.00048 0.02176 0.00602 0.02789 2.76225 D21 0.64542 -0.00126 0.01292 -0.00330 0.00959 0.65501 D22 -1.33925 -0.00136 0.00836 -0.00237 0.00596 -1.33329 D23 0.21280 -0.00074 0.01331 -0.00836 0.00498 0.21779 D24 -1.87613 -0.00248 0.00448 -0.01768 -0.01332 -1.88945 D25 2.42238 -0.00258 -0.00009 -0.01676 -0.01694 2.40544 D26 -1.03439 0.00435 0.01905 0.00840 0.02760 -1.00679 D27 -3.12333 0.00261 0.01022 -0.00092 0.00930 -3.11403 D28 1.17519 0.00252 0.00566 0.00001 0.00567 1.18086 D29 2.41475 0.00330 0.02122 -0.01065 0.01136 2.42611 D30 0.00230 0.00152 0.01301 -0.01261 0.00025 0.00255 D31 -0.09583 0.00249 0.02758 -0.00900 0.01936 -0.07647 D32 -2.50828 0.00071 0.01937 -0.01096 0.00825 -2.50003 D33 0.47454 -0.00134 0.00307 -0.04019 -0.03723 0.43731 D34 -1.63936 -0.00095 0.00276 -0.03563 -0.03296 -1.67231 D35 2.64810 -0.00086 -0.00050 -0.02875 -0.02939 2.61871 D36 3.00472 0.00077 0.01183 -0.02455 -0.01277 2.99195 D37 0.89082 0.00116 0.01151 -0.02000 -0.00850 0.88232 D38 -1.10491 0.00125 0.00825 -0.01312 -0.00493 -1.10984 D39 -0.70418 -0.00195 -0.00018 -0.03988 -0.03980 -0.74398 D40 -2.81808 -0.00156 -0.00049 -0.03532 -0.03553 -2.85360 D41 1.46938 -0.00147 -0.00375 -0.02845 -0.03196 1.43742 D42 -0.21319 0.00074 -0.01334 0.00848 -0.00490 -0.21809 D43 1.87552 0.00249 -0.00453 0.01793 0.01351 1.88903 D44 -2.42293 0.00258 0.00006 0.01693 0.01709 -2.40583 D45 -2.73458 -0.00048 -0.02179 -0.00593 -0.02783 -2.76242 D46 -0.64587 0.00127 -0.01298 0.00352 -0.00942 -0.65529 D47 1.33886 0.00136 -0.00839 0.00253 -0.00584 1.33302 D48 1.03401 -0.00435 -0.01911 -0.00821 -0.02747 1.00655 D49 3.12272 -0.00260 -0.01029 0.00124 -0.00905 3.11367 D50 -1.17573 -0.00251 -0.00570 0.00025 -0.00547 -1.18120 D51 -2.41465 -0.00331 -0.02126 0.01060 -0.01146 -2.42611 D52 -0.00236 -0.00151 -0.01302 0.01266 -0.00021 -0.00257 D53 0.09605 -0.00250 -0.02762 0.00888 -0.01951 0.07655 D54 2.50835 -0.00070 -0.01937 0.01095 -0.00826 2.50008 D55 -0.22400 0.00079 -0.01417 0.00887 -0.00531 -0.22931 D56 2.91056 0.00084 -0.01106 0.02540 0.01438 2.92494 D57 1.87242 -0.00012 -0.00226 -0.00019 -0.00247 1.86995 D58 -1.27621 -0.00007 0.00085 0.01634 0.01722 -1.25899 D59 -2.42247 0.00116 -0.00034 0.01071 0.01032 -2.41215 D60 0.71209 0.00120 0.00277 0.02724 0.03001 0.74210 D61 0.00009 0.00000 0.00003 -0.00015 -0.00011 -0.00002 D62 3.13453 0.00005 0.00327 0.01702 0.02024 -3.12842 D63 -3.13423 -0.00005 -0.00322 -0.01729 -0.02046 3.12850 D64 0.00021 0.00000 0.00002 -0.00013 -0.00012 0.00009 D65 -0.00021 0.00001 -0.00004 0.00019 0.00015 -0.00006 D66 3.11630 0.00041 -0.00007 0.01593 0.01594 3.13223 D67 -3.11664 -0.00040 0.00001 -0.01563 -0.01570 -3.13234 D68 -0.00014 0.00000 -0.00002 0.00011 0.00008 -0.00005 D69 -0.49818 0.00116 -0.00349 0.04128 0.03803 -0.46016 D70 2.66777 0.00078 -0.00356 0.02622 0.02274 2.69051 D71 1.61869 0.00014 0.00023 0.02801 0.02834 1.64702 D72 -1.49855 -0.00023 0.00015 0.01295 0.01305 -1.48550 D73 -2.66008 0.00038 0.00071 0.02691 0.02781 -2.63226 D74 0.50587 0.00001 0.00064 0.01184 0.01253 0.51840 D75 0.22401 -0.00078 0.01414 -0.00872 0.00543 0.22944 D76 -1.87224 0.00012 0.00222 0.00029 0.00254 -1.86970 D77 2.42264 -0.00115 0.00031 -0.01062 -0.01027 2.41238 D78 -2.91067 -0.00083 0.01104 -0.02527 -0.01426 -2.92492 D79 1.27627 0.00008 -0.00087 -0.01625 -0.01715 1.25912 D80 -0.71203 -0.00120 -0.00279 -0.02717 -0.02995 -0.74199 Item Value Threshold Converged? Maximum Force 0.009116 0.000450 NO RMS Force 0.002483 0.000300 NO Maximum Displacement 0.248937 0.001800 NO RMS Displacement 0.033620 0.001200 NO Predicted change in Energy=-2.111167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917460 -1.701042 -0.488421 2 6 0 -0.620239 -0.394680 0.262938 3 6 0 0.450718 0.526821 -0.314482 4 6 0 -0.766358 -0.511831 1.776233 5 6 0 -0.023111 0.523456 2.581284 6 6 0 -0.585843 -1.670695 -1.960777 7 6 0 1.154097 0.081486 -1.605363 8 6 0 0.351783 -0.863932 -2.466307 9 6 0 0.912829 1.328646 2.076711 10 6 0 1.351324 1.309973 0.634584 11 6 0 -1.015062 0.878356 -0.454938 12 17 0 -1.778349 2.282827 0.370797 13 1 0 -0.330904 -2.506045 -0.018313 14 1 0 -1.968149 -1.982304 -0.335326 15 1 0 -0.392823 -1.505646 2.066070 16 1 0 -1.831246 -0.512284 2.047218 17 1 0 -0.278139 0.587098 3.636408 18 1 0 -1.136249 -2.343780 -2.613701 19 1 0 2.094772 -0.418807 -1.326202 20 1 0 1.457524 0.965472 -2.182410 21 1 0 0.567035 -0.878284 -3.532022 22 1 0 1.415321 2.043866 2.723493 23 1 0 2.352803 0.856229 0.585896 24 1 0 1.479689 2.335849 0.262407 25 1 0 -1.474362 0.801551 -1.429476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536054 0.000000 3 C 2.620218 1.526279 0.000000 4 C 2.562364 1.524839 2.632710 0.000000 5 C 3.895040 2.564033 2.934278 1.507429 0.000000 6 C 1.509544 2.564041 2.934932 3.916732 5.075557 7 C 2.952341 2.620220 1.536047 3.933874 4.371404 8 C 2.494747 2.934929 2.564047 4.401518 5.248197 9 C 4.371369 2.934267 2.564035 2.509444 1.333757 10 C 3.933793 2.632683 1.524842 3.017765 2.509446 11 C 2.581461 1.513886 1.513875 2.640567 3.213808 12 Cl 4.165404 2.919228 2.919230 3.287779 3.326034 13 H 1.101399 2.149577 3.145938 2.717886 4.003813 14 H 1.098405 2.166871 3.485263 2.839942 4.309132 15 H 2.615119 2.130082 3.241838 1.100546 2.125885 16 H 2.945779 2.159635 3.444521 1.098827 2.151125 17 H 4.760098 3.530046 4.018010 2.215007 1.087372 18 H 2.231098 3.512878 4.005649 4.771202 6.037217 19 H 3.379282 3.145988 2.149583 4.221353 4.543318 20 H 3.952270 3.485232 2.166847 4.774822 5.008038 21 H 3.484847 4.005648 3.512892 5.485416 6.299655 22 H 5.457343 4.018002 3.530039 3.491220 2.097846 23 H 4.288170 3.241612 2.130050 3.607998 3.120461 24 H 4.754635 3.444632 2.159667 3.930099 3.304598 25 H 2.731061 2.241597 2.241567 3.535931 4.274303 6 7 8 9 10 6 C 0.000000 7 C 2.494765 0.000000 8 C 1.336252 1.509553 0.000000 9 C 5.248178 3.895034 5.075548 0.000000 10 C 4.401464 2.562311 3.916691 1.507434 0.000000 11 C 2.991562 2.581421 2.991562 3.213840 2.640669 12 Cl 4.742219 4.165375 4.742227 3.326116 3.287990 13 H 2.129781 3.379242 3.025768 4.543221 4.221156 14 H 2.156377 3.952296 3.342741 5.008028 4.774799 15 H 4.034847 4.288516 4.637745 3.120585 3.608172 16 H 4.353959 4.754596 5.026050 3.304518 3.930000 17 H 6.043243 5.457391 6.304398 2.097845 3.491224 18 H 1.087336 3.484874 2.103785 6.299635 5.485370 19 H 3.025823 1.101406 2.129786 4.003799 2.717734 20 H 3.342730 1.098399 2.156381 4.309142 2.839967 21 H 2.103772 2.231101 1.087330 6.037218 4.771182 22 H 6.304364 4.760060 6.043214 1.087366 2.215003 23 H 4.637513 2.615098 4.034722 2.125849 1.100552 24 H 5.026068 2.945628 4.353924 2.151160 1.098825 25 H 2.680251 2.730976 2.680235 4.274326 3.536006 11 12 13 14 15 11 C 0.000000 12 Cl 1.799162 0.000000 13 H 3.480357 5.017948 0.000000 14 H 3.017624 4.327351 1.747963 0.000000 15 H 3.525072 4.375633 2.312853 2.911281 0.000000 16 H 2.976713 3.259729 3.239217 2.802894 1.748195 17 H 4.167373 3.973707 4.788247 5.023209 2.618910 18 H 3.880349 5.543014 2.722306 2.452288 4.812007 19 H 3.480346 5.017938 3.457028 4.464716 4.344751 20 H 3.017521 4.327258 4.464663 4.882247 5.251646 21 H 3.880369 5.543053 3.975179 4.226687 5.714328 22 H 4.167445 3.973891 5.591824 6.083937 4.037403 23 H 3.525101 4.375827 4.344219 5.251337 3.912521 24 H 2.977021 3.260272 5.176967 5.557996 4.638598 25 H 1.080084 2.351078 3.773469 3.031639 4.325706 16 17 18 19 20 16 H 0.000000 17 H 2.479175 0.000000 18 H 5.055844 6.956311 0.000000 19 H 5.177096 5.591964 3.975258 0.000000 20 H 5.557834 6.083941 4.226679 1.747972 0.000000 21 H 6.083882 7.365328 2.427379 2.722267 2.452316 22 H 4.187058 2.413171 7.365296 4.788157 5.023206 23 H 4.638378 4.037314 5.714102 2.312664 2.911525 24 H 4.718019 4.187121 6.083918 3.238848 2.802776 25 H 3.733755 5.209619 3.377841 3.773415 3.031458 21 22 23 24 25 21 H 0.000000 22 H 6.956293 0.000000 23 H 4.811938 2.618907 0.000000 24 H 5.055816 2.479182 1.748213 0.000000 25 H 3.377846 5.209680 4.325726 3.734027 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -1.614345 0.357225 -1.476318 2 6 0 -0.259043 0.238395 -0.763228 3 6 0 -0.259065 0.238976 0.763051 4 6 0 0.886655 0.913661 -1.509235 5 6 0 2.082840 1.277940 -0.667340 6 6 0 -2.795861 -0.121901 -0.668122 7 6 0 -1.614379 0.358298 1.476023 8 6 0 -2.795888 -0.121384 0.668130 9 6 0 2.082779 1.278542 0.666417 10 6 0 0.886503 0.915051 1.508530 11 6 0 -0.031188 -1.048765 0.000417 12 17 0 1.535159 -1.933943 0.000762 13 1 0 -1.775135 1.417115 -1.729026 14 1 0 -1.569246 -0.165901 -2.441097 15 1 0 0.487913 1.836464 -1.957164 16 1 0 1.195254 0.289084 -2.358994 17 1 0 2.982311 1.564213 -1.207133 18 1 0 -3.670641 -0.467645 -1.213577 19 1 0 -1.775185 1.418365 1.728001 20 1 0 -1.569288 -0.164174 2.441150 21 1 0 -3.670709 -0.466662 1.213801 22 1 0 2.982165 1.565385 1.206038 23 1 0 0.487633 1.838339 1.955357 24 1 0 1.194992 0.291424 2.359024 25 1 0 -0.811823 -1.795216 0.000723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2273850 0.7186555 0.6786906 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.6988072118 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.151641818 A.U. after 11 cycles Convg = 0.9875D-08 -V/T = 2.0064 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 0.000027230 -0.000768378 0.000279841 2 6 -0.001311546 -0.000585415 -0.003854916 3 6 -0.001560598 -0.000813670 -0.003703439 4 6 0.001528641 0.000914152 0.000358060 5 6 0.000739904 -0.000533738 -0.001716495 6 6 0.000030175 0.001768220 0.001638851 7 6 0.000801094 -0.000119625 -0.000139780 8 6 -0.000628291 0.001205621 0.001995441 9 6 -0.000445985 -0.001558211 -0.001079719 10 6 -0.000563741 -0.000889459 0.001489763 11 6 0.000490497 0.003664640 0.006749689 12 17 0.001130887 -0.001699626 -0.000614496 13 1 -0.000279665 0.000027097 0.000699382 14 1 -0.000462699 0.000613088 -0.000589481 15 1 -0.000591875 -0.000312746 0.000549695 16 1 -0.000232218 0.001034554 -0.000195327 17 1 0.000116365 -0.000041352 0.000281641 18 1 0.000211990 -0.000498270 0.000099070 19 1 0.000340967 0.000566565 0.000361554 20 1 -0.000837550 0.000290493 -0.000389244 21 1 0.000477222 -0.000265694 -0.000049342 22 1 0.000183693 0.000024399 0.000245912 23 1 0.000546957 0.000672806 -0.000068789 24 1 -0.000984784 0.000388667 0.000210373 25 1 0.001273329 -0.003084119 -0.002558243 ------------------------------------------------------------------- Cartesian Forces: Max 0.006749689 RMS 0.001414284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002206313 RMS 0.000696139 Search for a local minimum. Step number 3 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.46D-03 DEPred=-2.11D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 2.16D-01 DXNew= 5.0454D-01 6.4802D-01 Trust test= 1.17D+00 RLast= 2.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00852 0.00894 0.01067 0.01219 0.01557 Eigenvalues --- 0.01600 0.01844 0.01891 0.02000 0.02082 Eigenvalues --- 0.02753 0.02904 0.03192 0.03810 0.04050 Eigenvalues --- 0.04350 0.04482 0.05707 0.05882 0.05907 Eigenvalues --- 0.05925 0.07963 0.09735 0.09739 0.09810 Eigenvalues --- 0.09927 0.09979 0.10253 0.10322 0.10487 Eigenvalues --- 0.11497 0.11630 0.15440 0.15999 0.15999 Eigenvalues --- 0.16003 0.16024 0.17798 0.18168 0.19636 Eigenvalues --- 0.21772 0.22022 0.22402 0.23435 0.27747 Eigenvalues --- 0.29582 0.29843 0.30561 0.31167 0.31757 Eigenvalues --- 0.32179 0.32280 0.32299 0.32302 0.32314 Eigenvalues --- 0.32323 0.32439 0.32462 0.32532 0.33242 Eigenvalues --- 0.33319 0.33616 0.34141 0.34171 0.34272 Eigenvalues --- 0.34294 0.35373 0.56393 0.57262 RFO step: Lambda=-1.01422096D-03 EMin= 8.52389428D-03 Quartic linear search produced a step of 0.08990. Iteration 1 RMS(Cart)= 0.02605519 RMS(Int)= 0.00036609 Iteration 2 RMS(Cart)= 0.00044368 RMS(Int)= 0.00006383 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90272 -0.00188 0.00119 -0.00763 -0.00646 2.89626 R2 2.85262 -0.00165 0.00043 -0.00584 -0.00539 2.84723 R3 2.08134 0.00013 -0.00037 0.00084 0.00046 2.08181 R4 2.07568 0.00020 -0.00047 0.00110 0.00063 2.07632 R5 2.88425 0.00062 0.00127 0.00554 0.00658 2.89083 R6 2.88153 -0.00032 -0.00051 -0.00112 -0.00165 2.87988 R7 2.86083 -0.00221 -0.00206 -0.00923 -0.01123 2.84960 R8 2.90271 -0.00188 0.00119 -0.00761 -0.00644 2.89627 R9 2.88153 -0.00032 -0.00051 -0.00112 -0.00166 2.87987 R10 2.86081 -0.00221 -0.00207 -0.00923 -0.01122 2.84959 R11 2.84863 -0.00146 0.00038 -0.00655 -0.00614 2.84249 R12 2.07973 0.00022 -0.00033 0.00119 0.00086 2.08059 R13 2.07648 0.00018 -0.00064 0.00104 0.00040 2.07689 R14 2.52044 -0.00129 0.00050 -0.00351 -0.00296 2.51747 R15 2.05483 0.00024 -0.00030 0.00105 0.00075 2.05558 R16 2.52515 -0.00006 0.00025 0.00002 0.00031 2.52546 R17 2.05477 0.00014 -0.00027 0.00068 0.00040 2.05517 R18 2.85264 -0.00166 0.00043 -0.00586 -0.00541 2.84723 R19 2.08136 0.00013 -0.00037 0.00082 0.00045 2.08180 R20 2.07567 0.00020 -0.00047 0.00111 0.00064 2.07632 R21 2.05476 0.00014 -0.00028 0.00070 0.00042 2.05518 R22 2.84864 -0.00146 0.00038 -0.00655 -0.00614 2.84249 R23 2.05482 0.00025 -0.00030 0.00106 0.00076 2.05559 R24 2.07974 0.00022 -0.00033 0.00118 0.00085 2.08059 R25 2.07648 0.00018 -0.00064 0.00104 0.00040 2.07688 R26 3.39992 -0.00209 0.00016 -0.00894 -0.00878 3.39115 R27 2.04106 0.00199 -0.00055 0.00694 0.00639 2.04745 A1 2.00148 -0.00150 0.00098 -0.00675 -0.00597 1.99552 A2 1.88575 -0.00003 -0.00108 -0.00149 -0.00253 1.88322 A3 1.91207 0.00051 0.00022 0.00056 0.00084 1.91291 A4 1.89021 0.00085 -0.00020 0.00735 0.00721 1.89742 A5 1.92968 0.00030 -0.00015 -0.00243 -0.00253 1.92715 A6 1.83669 -0.00002 0.00012 0.00379 0.00389 1.84059 A7 2.05352 0.00066 0.00010 0.00730 0.00734 2.06086 A8 1.98402 -0.00044 0.00062 -0.00412 -0.00339 1.98063 A9 2.01833 0.00083 0.00262 0.00290 0.00544 2.02377 A10 2.08183 -0.00013 0.00055 0.00046 0.00089 2.08272 A11 2.10624 -0.00027 -0.00392 -0.00199 -0.00591 2.10032 A12 2.05353 0.00066 0.00010 0.00730 0.00733 2.06086 A13 2.08179 -0.00013 0.00056 0.00049 0.00092 2.08272 A14 1.98396 -0.00044 0.00063 -0.00409 -0.00335 1.98061 A15 2.01830 0.00083 0.00262 0.00290 0.00543 2.02373 A16 2.10638 -0.00027 -0.00393 -0.00206 -0.00599 2.10039 A17 2.01529 -0.00031 -0.00122 0.00313 0.00164 2.01693 A18 1.87362 0.00033 -0.00043 0.00526 0.00487 1.87849 A19 1.91521 0.00009 0.00026 -0.00373 -0.00339 1.91182 A20 1.88829 -0.00001 0.00214 -0.00016 0.00205 1.89035 A21 1.92453 -0.00007 -0.00090 -0.00506 -0.00591 1.91862 A22 1.83755 0.00001 0.00036 0.00077 0.00112 1.83867 A23 2.16346 0.00055 0.00056 0.00374 0.00411 2.16756 A24 2.02949 -0.00019 -0.00014 -0.00167 -0.00177 2.02772 A25 2.09017 -0.00035 -0.00042 -0.00189 -0.00227 2.08790 A26 2.13564 0.00085 0.00045 0.00877 0.00911 2.14474 A27 2.05109 -0.00057 0.00014 -0.00586 -0.00568 2.04542 A28 2.09642 -0.00028 -0.00057 -0.00293 -0.00345 2.09297 A29 2.00149 -0.00150 0.00098 -0.00675 -0.00597 1.99552 A30 1.88576 -0.00003 -0.00107 -0.00149 -0.00252 1.88324 A31 1.91205 0.00051 0.00022 0.00058 0.00085 1.91290 A32 1.89020 0.00085 -0.00019 0.00736 0.00722 1.89742 A33 1.92968 0.00030 -0.00015 -0.00244 -0.00255 1.92713 A34 1.83671 -0.00002 0.00012 0.00379 0.00388 1.84059 A35 2.13565 0.00085 0.00045 0.00876 0.00909 2.14474 A36 2.09640 -0.00028 -0.00057 -0.00292 -0.00343 2.09298 A37 2.05109 -0.00057 0.00013 -0.00587 -0.00568 2.04541 A38 2.16345 0.00055 0.00056 0.00373 0.00410 2.16756 A39 2.09018 -0.00035 -0.00042 -0.00189 -0.00228 2.08790 A40 2.02948 -0.00019 -0.00014 -0.00165 -0.00176 2.02773 A41 2.01528 -0.00031 -0.00122 0.00313 0.00164 2.01693 A42 1.87357 0.00033 -0.00043 0.00529 0.00489 1.87847 A43 1.91525 0.00009 0.00026 -0.00375 -0.00341 1.91184 A44 1.88823 -0.00001 0.00215 -0.00012 0.00210 1.89034 A45 1.92458 -0.00007 -0.00090 -0.00509 -0.00594 1.91864 A46 1.83758 0.00001 0.00036 0.00075 0.00109 1.83867 A47 2.15249 -0.00042 -0.00045 0.00006 -0.00036 2.15213 A48 2.07027 -0.00162 -0.00221 -0.01764 -0.01987 2.05040 A49 2.15251 -0.00042 -0.00044 0.00007 -0.00035 2.15216 A50 2.07024 -0.00162 -0.00220 -0.01762 -0.01985 2.05039 A51 1.86420 0.00201 0.00267 0.01884 0.02153 1.88573 D1 -0.43739 0.00025 0.00335 0.02284 0.02618 -0.41121 D2 -2.99218 0.00016 0.00116 0.01703 0.01823 -2.97395 D3 0.74389 0.00009 0.00358 0.02261 0.02619 0.77008 D4 1.67224 0.00034 0.00296 0.02674 0.02967 1.70191 D5 -0.88255 0.00025 0.00076 0.02094 0.02172 -0.86083 D6 2.85352 0.00018 0.00319 0.02652 0.02968 2.88320 D7 -2.61880 0.00057 0.00264 0.03072 0.03335 -2.58546 D8 1.10960 0.00048 0.00045 0.02491 0.02539 1.13499 D9 -1.43752 0.00041 0.00287 0.03049 0.03335 -1.40416 D10 0.46026 -0.00017 -0.00344 -0.02338 -0.02687 0.43339 D11 -2.69041 -0.00032 -0.00206 -0.02684 -0.02893 -2.71934 D12 -1.64691 0.00023 -0.00255 -0.02240 -0.02495 -1.67186 D13 1.48560 0.00008 -0.00117 -0.02586 -0.02701 1.45859 D14 2.63238 -0.00039 -0.00251 -0.02980 -0.03234 2.60004 D15 -0.51829 -0.00055 -0.00113 -0.03326 -0.03440 -0.55268 D16 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D17 -2.52097 -0.00001 -0.00234 -0.00486 -0.00726 -2.52823 D18 2.52121 0.00001 0.00233 0.00477 0.00716 2.52836 D19 0.00020 0.00000 -0.00001 -0.00010 -0.00011 0.00009 D20 2.76225 -0.00021 0.00251 -0.02686 -0.02438 2.73787 D21 0.65501 -0.00024 0.00086 -0.03257 -0.03173 0.62328 D22 -1.33329 -0.00047 0.00054 -0.03441 -0.03392 -1.36720 D23 0.21779 -0.00059 0.00045 -0.03523 -0.03477 0.18302 D24 -1.88945 -0.00061 -0.00120 -0.04093 -0.04211 -1.93157 D25 2.40544 -0.00085 -0.00152 -0.04277 -0.04431 2.36113 D26 -1.00679 0.00027 0.00248 -0.03099 -0.02843 -1.03522 D27 -3.11403 0.00025 0.00084 -0.03669 -0.03578 3.13338 D28 1.18086 0.00001 0.00051 -0.03853 -0.03797 1.14289 D29 2.42611 -0.00041 0.00102 -0.00943 -0.00837 2.41775 D30 0.00255 -0.00109 0.00002 -0.01825 -0.01817 -0.01562 D31 -0.07647 -0.00046 0.00174 -0.00283 -0.00113 -0.07760 D32 -2.50003 -0.00114 0.00074 -0.01165 -0.01093 -2.51096 D33 0.43731 -0.00025 -0.00335 -0.02282 -0.02616 0.41115 D34 -1.67231 -0.00034 -0.00296 -0.02674 -0.02967 -1.70198 D35 2.61871 -0.00057 -0.00264 -0.03070 -0.03334 2.58537 D36 2.99195 -0.00016 -0.00115 -0.01691 -0.01810 2.97385 D37 0.88232 -0.00025 -0.00076 -0.02083 -0.02161 0.86071 D38 -1.10984 -0.00048 -0.00044 -0.02480 -0.02528 -1.13512 D39 -0.74398 -0.00009 -0.00358 -0.02259 -0.02616 -0.77013 D40 -2.85360 -0.00018 -0.00319 -0.02651 -0.02967 -2.88327 D41 1.43742 -0.00041 -0.00287 -0.03047 -0.03334 1.40408 D42 -0.21809 0.00059 -0.00044 0.03536 0.03491 -0.18318 D43 1.88903 0.00062 0.00121 0.04114 0.04234 1.93137 D44 -2.40583 0.00085 0.00154 0.04296 0.04450 -2.36133 D45 -2.76242 0.00021 -0.00250 0.02691 0.02443 -2.73798 D46 -0.65529 0.00024 -0.00085 0.03269 0.03186 -0.62343 D47 1.33302 0.00047 -0.00052 0.03450 0.03403 1.36705 D48 1.00655 -0.00027 -0.00247 0.03110 0.02856 1.03511 D49 3.11367 -0.00024 -0.00081 0.03688 0.03599 -3.13353 D50 -1.18120 -0.00001 -0.00049 0.03870 0.03815 -1.14305 D51 -2.42611 0.00041 -0.00103 0.00942 0.00834 -2.41776 D52 -0.00257 0.00109 -0.00002 0.01828 0.01820 0.01563 D53 0.07655 0.00046 -0.00175 0.00276 0.00104 0.07759 D54 2.50008 0.00114 -0.00074 0.01162 0.01090 2.51098 D55 -0.22931 0.00052 -0.00048 0.03668 0.03627 -0.19304 D56 2.92494 0.00011 0.00129 0.01966 0.02098 2.94592 D57 1.86995 0.00073 -0.00022 0.04540 0.04519 1.91514 D58 -1.25899 0.00032 0.00155 0.02838 0.02991 -1.22908 D59 -2.41215 0.00070 0.00093 0.04354 0.04452 -2.36763 D60 0.74210 0.00029 0.00270 0.02652 0.02923 0.77133 D61 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 D62 -3.12842 -0.00042 0.00182 -0.01766 -0.01588 3.13888 D63 3.12850 0.00042 -0.00184 0.01756 0.01576 -3.13893 D64 0.00009 0.00000 -0.00001 -0.00008 -0.00009 0.00000 D65 -0.00006 0.00000 0.00001 0.00005 0.00006 0.00001 D66 3.13223 -0.00016 0.00143 -0.00352 -0.00207 3.13016 D67 -3.13234 0.00016 -0.00141 0.00361 0.00218 -3.13016 D68 -0.00005 0.00000 0.00001 0.00004 0.00005 0.00000 D69 -0.46016 0.00017 0.00342 0.02331 0.02678 -0.43337 D70 2.69051 0.00032 0.00204 0.02678 0.02885 2.71936 D71 1.64702 -0.00023 0.00255 0.02234 0.02488 1.67191 D72 -1.48550 -0.00008 0.00117 0.02581 0.02695 -1.45855 D73 -2.63226 0.00039 0.00250 0.02972 0.03225 -2.60001 D74 0.51840 0.00054 0.00113 0.03319 0.03433 0.55273 D75 0.22944 -0.00052 0.00049 -0.03670 -0.03628 0.19316 D76 -1.86970 -0.00073 0.00023 -0.04548 -0.04527 -1.91497 D77 2.41238 -0.00070 -0.00092 -0.04361 -0.04458 2.36779 D78 -2.92492 -0.00011 -0.00128 -0.01962 -0.02093 -2.94586 D79 1.25912 -0.00032 -0.00154 -0.02840 -0.02992 1.22920 D80 -0.74199 -0.00029 -0.00269 -0.02653 -0.02924 -0.77123 Item Value Threshold Converged? Maximum Force 0.002206 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.096175 0.001800 NO RMS Displacement 0.026036 0.001200 NO Predicted change in Energy=-5.726278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931268 -1.699153 -0.484277 2 6 0 -0.624823 -0.394505 0.259330 3 6 0 0.448611 0.529070 -0.319389 4 6 0 -0.776184 -0.507511 1.771544 5 6 0 -0.002923 0.499385 2.578257 6 6 0 -0.571303 -1.679235 -1.947200 7 6 0 1.154525 0.095502 -1.608843 8 6 0 0.366443 -0.872377 -2.452793 9 6 0 0.931890 1.303660 2.074278 10 6 0 1.344992 1.317373 0.627999 11 6 0 -1.012554 0.877301 -0.452059 12 17 0 -1.771047 2.277362 0.375473 13 1 0 -0.368954 -2.509077 0.007097 14 1 0 -1.991189 -1.957564 -0.353825 15 1 0 -0.443717 -1.515091 2.065572 16 1 0 -1.841343 -0.463156 2.038677 17 1 0 -0.245190 0.553873 3.637302 18 1 0 -1.103927 -2.367401 -2.599507 19 1 0 2.110246 -0.375926 -1.329611 20 1 0 1.426506 0.983135 -2.196519 21 1 0 0.595059 -0.905556 -3.515528 22 1 0 1.444321 2.007457 2.726449 23 1 0 2.359798 0.896753 0.554165 24 1 0 1.433203 2.353885 0.273391 25 1 0 -1.461572 0.784095 -1.433685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532633 0.000000 3 C 2.626068 1.529761 0.000000 4 C 2.555931 1.523965 2.635645 0.000000 5 C 3.882590 2.561879 2.932766 1.504181 0.000000 6 C 1.506690 2.553854 2.926876 3.904352 5.054622 7 C 2.972535 2.626073 1.532641 3.939325 4.362868 8 C 2.498533 2.926872 2.553863 4.391326 5.227774 9 C 4.362848 2.932773 2.561873 2.507889 1.332189 10 C 3.939282 2.635643 1.523963 3.022794 2.507884 11 C 2.577937 1.507946 1.507936 2.630206 3.216363 12 Cl 4.154163 2.909672 2.909681 3.270211 3.337622 13 H 1.101645 2.144879 3.163123 2.699144 3.974379 14 H 1.098739 2.164733 3.483843 2.845361 4.311253 15 H 2.602559 2.133312 3.265407 1.101002 2.124914 16 H 2.953171 2.156550 3.433494 1.099040 2.144159 17 H 4.747024 3.529056 4.017136 2.211232 1.087768 18 H 2.224987 3.506396 3.999857 4.761585 6.019960 19 H 3.422912 3.163176 2.144900 4.238627 4.528033 20 H 3.960497 3.483825 2.164733 4.776965 5.007571 21 H 3.485391 3.999855 3.506408 5.476483 6.282169 22 H 5.448957 4.017145 3.529050 3.488202 2.095413 23 H 4.318356 3.265308 2.133289 3.645319 3.136447 24 H 4.753094 3.433558 2.156562 3.913239 3.288470 25 H 2.710925 2.226105 2.226094 3.522995 4.278364 6 7 8 9 10 6 C 0.000000 7 C 2.498531 0.000000 8 C 1.336417 1.506690 0.000000 9 C 5.227766 3.882602 5.054626 0.000000 10 C 4.391297 2.555917 3.904336 1.504183 0.000000 11 C 2.994332 2.577904 2.994318 3.216368 2.630249 12 Cl 4.742241 4.154154 4.742237 3.337649 3.270328 13 H 2.132806 3.422877 3.044775 4.527958 4.238496 14 H 2.152298 3.960513 3.337922 5.007560 4.776954 15 H 4.018153 4.318531 4.635198 3.136515 3.645400 16 H 4.356497 4.753076 5.021462 3.288423 3.913186 17 H 6.023270 5.448977 6.284707 2.095410 3.488197 18 H 1.087551 3.485385 2.102049 6.282158 5.476455 19 H 3.044788 1.101643 2.132803 3.974418 2.699095 20 H 3.337906 1.098740 2.152286 4.311275 2.845393 21 H 2.102054 2.224986 1.087553 6.019968 4.761578 22 H 6.284698 4.747032 6.023272 1.087769 2.211238 23 H 4.635072 2.602555 4.018094 2.124909 1.101002 24 H 5.021467 2.953094 4.356470 2.144174 1.099039 25 H 2.669132 2.710867 2.669104 4.278366 3.523028 11 12 13 14 15 11 C 0.000000 12 Cl 1.794517 0.000000 13 H 3.477442 5.001157 0.000000 14 H 3.000639 4.302898 1.751022 0.000000 15 H 3.519315 4.359007 2.287120 2.905845 0.000000 16 H 2.947454 3.206498 3.237444 2.824850 1.749471 17 H 4.173287 3.992266 4.751355 5.028412 2.605832 18 H 3.892040 5.556022 2.711944 2.449140 4.788034 19 H 3.477435 5.001169 3.533208 4.502833 4.398601 20 H 3.000559 4.302849 4.502794 4.870716 5.282450 21 H 3.892022 5.556016 3.988670 4.218028 5.709576 22 H 4.173296 3.992308 5.575117 6.083766 4.050900 23 H 3.519321 4.359116 4.398301 5.282297 3.995126 24 H 2.947593 3.206789 5.192985 5.541521 4.658725 25 H 1.083464 2.366152 3.756947 2.993874 4.308953 16 17 18 19 20 16 H 0.000000 17 H 2.477429 0.000000 18 H 5.067809 6.940393 0.000000 19 H 5.193075 5.575198 3.988673 0.000000 20 H 5.541433 6.083774 4.218007 1.751022 0.000000 21 H 6.081198 7.348396 2.421289 2.711924 2.449131 22 H 4.168038 2.407698 7.348384 4.751378 5.028435 23 H 4.658617 4.050835 5.709443 2.287051 2.905987 24 H 4.666327 4.168086 6.081210 3.237264 2.824793 25 H 3.709065 5.219914 3.379198 3.756909 2.993748 21 22 23 24 25 21 H 0.000000 22 H 6.940400 0.000000 23 H 4.788008 2.605874 0.000000 24 H 5.067776 2.477423 1.749471 0.000000 25 H 3.379159 5.219917 4.308957 3.709188 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -1.607663 0.344299 -1.486344 2 6 0 -0.260331 0.229329 -0.764926 3 6 0 -0.260340 0.229639 0.764835 4 6 0 0.887317 0.898577 -1.511573 5 6 0 2.065084 1.299816 -0.666332 6 6 0 -2.790328 -0.105236 -0.668213 7 6 0 -1.607693 0.344846 1.486191 8 6 0 -2.790341 -0.104993 0.668204 9 6 0 2.065062 1.300105 0.665857 10 6 0 0.887236 0.899294 1.511222 11 6 0 -0.028422 -1.049211 0.000224 12 17 0 1.536458 -1.927530 0.000385 13 1 0 -1.752580 1.399730 -1.766855 14 1 0 -1.565948 -0.207868 -2.435343 15 1 0 0.487066 1.801561 -1.998012 16 1 0 1.219883 0.248720 -2.333141 17 1 0 2.960994 1.602061 -1.204135 18 1 0 -3.675172 -0.430257 -1.210595 19 1 0 -1.752641 1.400364 1.766353 20 1 0 -1.565986 -0.207009 2.435373 21 1 0 -3.675194 -0.429816 1.210694 22 1 0 2.960953 1.602583 1.203562 23 1 0 0.486914 1.802541 1.997114 24 1 0 1.219736 0.249906 2.333186 25 1 0 -0.825294 -1.783300 0.000376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2262783 0.7205499 0.6822611 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 809.7139853825 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.152420561 A.U. after 10 cycles Convg = 0.9671D-08 -V/T = 2.0064 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 0.000479045 -0.000042190 0.000226038 2 6 0.000357620 -0.001153227 -0.000918999 3 6 0.000501382 -0.001038724 -0.000995518 4 6 0.001145548 -0.000011170 0.000568492 5 6 -0.000273831 -0.000072585 0.000015470 6 6 0.000150538 0.000512446 0.000099650 7 6 0.000161171 -0.000312650 0.000394681 8 6 -0.000378716 0.000056077 0.000385845 9 6 0.000068292 0.000217674 -0.000167452 10 6 0.000325258 -0.000713066 0.001009787 11 6 -0.002017102 0.003074979 0.001171041 12 17 0.000338593 -0.000952121 -0.000893078 13 1 -0.000573638 -0.000147956 -0.000115723 14 1 -0.000249999 0.000330231 -0.000274477 15 1 -0.000674918 0.000133939 0.000337242 16 1 -0.000277162 0.000601732 -0.000119264 17 1 0.000394067 -0.000332877 0.000213223 18 1 0.000309164 -0.000322009 -0.000144494 19 1 0.000055420 0.000392577 -0.000453494 20 1 -0.000428447 0.000176170 -0.000176565 21 1 0.000200261 -0.000415555 -0.000084659 22 1 0.000401210 -0.000327915 0.000209108 23 1 0.000056200 0.000763464 -0.000055925 24 1 -0.000578307 0.000344194 0.000041896 25 1 0.000508351 -0.000761437 -0.000272825 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074979 RMS 0.000644993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001300803 RMS 0.000270656 Search for a local minimum. Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -7.79D-04 DEPred=-5.73D-04 R= 1.36D+00 SS= 1.41D+00 RLast= 2.57D-01 DXNew= 8.4853D-01 7.7062D-01 Trust test= 1.36D+00 RLast= 2.57D-01 DXMaxT set to 7.71D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00420 0.00850 0.01069 0.01220 0.01559 Eigenvalues --- 0.01628 0.01844 0.01887 0.02002 0.02081 Eigenvalues --- 0.02754 0.02920 0.03205 0.03829 0.04045 Eigenvalues --- 0.04358 0.04533 0.05689 0.05914 0.05920 Eigenvalues --- 0.05926 0.07657 0.09754 0.09790 0.09825 Eigenvalues --- 0.09956 0.09978 0.10231 0.10261 0.10508 Eigenvalues --- 0.11459 0.11632 0.15566 0.15999 0.16000 Eigenvalues --- 0.16016 0.16054 0.17981 0.18263 0.19851 Eigenvalues --- 0.21814 0.22029 0.23173 0.24594 0.27594 Eigenvalues --- 0.29679 0.30610 0.30893 0.31370 0.32070 Eigenvalues --- 0.32203 0.32280 0.32301 0.32302 0.32314 Eigenvalues --- 0.32426 0.32462 0.32585 0.32849 0.33279 Eigenvalues --- 0.33597 0.34107 0.34171 0.34255 0.34293 Eigenvalues --- 0.35185 0.37361 0.56469 0.57435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.48166602D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88080 -0.88080 Iteration 1 RMS(Cart)= 0.04637113 RMS(Int)= 0.00107205 Iteration 2 RMS(Cart)= 0.00134871 RMS(Int)= 0.00024119 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00024119 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89626 0.00001 -0.00569 0.00266 -0.00312 2.89314 R2 2.84723 -0.00009 -0.00475 0.00125 -0.00341 2.84382 R3 2.08181 -0.00023 0.00041 -0.00142 -0.00101 2.08079 R4 2.07632 0.00013 0.00056 0.00050 0.00106 2.07737 R5 2.89083 0.00018 0.00580 0.00004 0.00516 2.89599 R6 2.87988 0.00091 -0.00145 0.00439 0.00284 2.88272 R7 2.84960 0.00067 -0.00989 0.00527 -0.00445 2.84515 R8 2.89627 0.00001 -0.00567 0.00264 -0.00311 2.89316 R9 2.87987 0.00091 -0.00146 0.00439 0.00284 2.88271 R10 2.84959 0.00068 -0.00989 0.00528 -0.00444 2.84515 R11 2.84249 -0.00004 -0.00541 0.00086 -0.00444 2.83805 R12 2.08059 -0.00024 0.00076 -0.00149 -0.00073 2.07986 R13 2.07689 0.00027 0.00036 0.00118 0.00153 2.07842 R14 2.51747 0.00008 -0.00261 0.00129 -0.00114 2.51633 R15 2.05558 0.00010 0.00066 0.00027 0.00093 2.05652 R16 2.52546 -0.00045 0.00027 -0.00120 -0.00076 2.52470 R17 2.05517 0.00014 0.00036 0.00057 0.00093 2.05610 R18 2.84723 -0.00009 -0.00477 0.00126 -0.00341 2.84382 R19 2.08180 -0.00023 0.00040 -0.00141 -0.00102 2.08079 R20 2.07632 0.00013 0.00057 0.00050 0.00106 2.07738 R21 2.05518 0.00014 0.00037 0.00056 0.00093 2.05611 R22 2.84249 -0.00004 -0.00541 0.00086 -0.00445 2.83805 R23 2.05559 0.00010 0.00067 0.00027 0.00094 2.05652 R24 2.08059 -0.00024 0.00075 -0.00148 -0.00073 2.07986 R25 2.07688 0.00027 0.00036 0.00118 0.00154 2.07842 R26 3.39115 -0.00130 -0.00773 -0.00605 -0.01378 3.37736 R27 2.04745 0.00011 0.00563 -0.00179 0.00383 2.05128 A1 1.99552 -0.00002 -0.00525 0.00593 -0.00011 1.99541 A2 1.88322 0.00019 -0.00223 0.00444 0.00237 1.88559 A3 1.91291 -0.00001 0.00074 -0.00205 -0.00105 1.91186 A4 1.89742 -0.00011 0.00635 -0.00368 0.00288 1.90031 A5 1.92715 -0.00002 -0.00223 -0.00282 -0.00481 1.92234 A6 1.84059 -0.00004 0.00343 -0.00231 0.00102 1.84161 A7 2.06086 -0.00004 0.00647 0.00229 0.00849 2.06935 A8 1.98063 0.00029 -0.00298 0.00184 -0.00064 1.98000 A9 2.02377 -0.00024 0.00479 -0.00200 0.00250 2.02627 A10 2.08272 -0.00023 0.00078 0.00028 0.00063 2.08335 A11 2.10032 -0.00002 -0.00521 -0.00448 -0.00985 2.09047 A12 2.06086 -0.00004 0.00646 0.00228 0.00847 2.06933 A13 2.08272 -0.00023 0.00081 0.00028 0.00066 2.08337 A14 1.98061 0.00029 -0.00295 0.00184 -0.00060 1.98001 A15 2.02373 -0.00024 0.00478 -0.00198 0.00251 2.02625 A16 2.10039 -0.00002 -0.00527 -0.00449 -0.00993 2.09046 A17 2.01693 0.00030 0.00145 0.00368 0.00412 2.02105 A18 1.87849 0.00013 0.00429 0.00323 0.00769 1.88618 A19 1.91182 -0.00012 -0.00298 -0.00277 -0.00541 1.90641 A20 1.89035 -0.00023 0.00181 0.00095 0.00301 1.89335 A21 1.91862 -0.00010 -0.00521 -0.00369 -0.00862 1.91000 A22 1.83867 0.00000 0.00098 -0.00166 -0.00077 1.83790 A23 2.16756 -0.00003 0.00362 0.00074 0.00369 2.17126 A24 2.02772 0.00007 -0.00156 -0.00028 -0.00155 2.02617 A25 2.08790 -0.00004 -0.00200 -0.00043 -0.00214 2.08576 A26 2.14474 0.00012 0.00802 0.00294 0.01048 2.15522 A27 2.04542 0.00011 -0.00500 0.00062 -0.00414 2.04128 A28 2.09297 -0.00023 -0.00304 -0.00358 -0.00638 2.08659 A29 1.99552 -0.00002 -0.00526 0.00593 -0.00011 1.99541 A30 1.88324 0.00019 -0.00222 0.00440 0.00235 1.88559 A31 1.91290 -0.00001 0.00075 -0.00205 -0.00104 1.91187 A32 1.89742 -0.00011 0.00636 -0.00370 0.00288 1.90030 A33 1.92713 -0.00001 -0.00225 -0.00278 -0.00479 1.92234 A34 1.84059 -0.00004 0.00342 -0.00231 0.00102 1.84161 A35 2.14474 0.00012 0.00801 0.00295 0.01048 2.15522 A36 2.09298 -0.00023 -0.00302 -0.00359 -0.00637 2.08660 A37 2.04541 0.00011 -0.00500 0.00063 -0.00414 2.04127 A38 2.16756 -0.00003 0.00361 0.00074 0.00369 2.17125 A39 2.08790 -0.00004 -0.00201 -0.00043 -0.00215 2.08575 A40 2.02773 0.00007 -0.00155 -0.00029 -0.00154 2.02618 A41 2.01693 0.00030 0.00145 0.00369 0.00412 2.02104 A42 1.87847 0.00013 0.00431 0.00325 0.00772 1.88619 A43 1.91184 -0.00013 -0.00300 -0.00278 -0.00544 1.90640 A44 1.89034 -0.00023 0.00185 0.00093 0.00303 1.89337 A45 1.91864 -0.00010 -0.00523 -0.00368 -0.00864 1.91000 A46 1.83867 0.00000 0.00096 -0.00166 -0.00078 1.83789 A47 2.15213 0.00028 -0.00032 0.00119 0.00091 2.15305 A48 2.05040 -0.00033 -0.01751 -0.00215 -0.01963 2.03076 A49 2.15216 0.00028 -0.00031 0.00118 0.00090 2.15306 A50 2.05039 -0.00033 -0.01748 -0.00217 -0.01962 2.03077 A51 1.88573 0.00013 0.01896 0.00207 0.02106 1.90679 D1 -0.41121 0.00016 0.02306 0.02715 0.05019 -0.36102 D2 -2.97395 0.00021 0.01606 0.01989 0.03608 -2.93787 D3 0.77008 0.00018 0.02307 0.02837 0.05144 0.82151 D4 1.70191 0.00014 0.02613 0.02951 0.05552 1.75743 D5 -0.86083 0.00019 0.01913 0.02225 0.04141 -0.81942 D6 2.88320 0.00016 0.02614 0.03073 0.05677 2.93996 D7 -2.58546 0.00020 0.02937 0.02810 0.05747 -2.52799 D8 1.13499 0.00025 0.02237 0.02085 0.04336 1.17835 D9 -1.40416 0.00022 0.02938 0.02933 0.05871 -1.34545 D10 0.43339 -0.00013 -0.02367 -0.02846 -0.05228 0.38111 D11 -2.71934 -0.00018 -0.02548 -0.03022 -0.05579 -2.77513 D12 -1.67186 -0.00028 -0.02198 -0.03540 -0.05735 -1.72922 D13 1.45859 -0.00033 -0.02379 -0.03716 -0.06087 1.39773 D14 2.60004 -0.00016 -0.02848 -0.02897 -0.05758 2.54247 D15 -0.55268 -0.00022 -0.03030 -0.03073 -0.06109 -0.61377 D16 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D17 -2.52823 -0.00013 -0.00639 -0.00828 -0.01487 -2.54310 D18 2.52836 0.00013 0.00631 0.00824 0.01473 2.54310 D19 0.00009 0.00000 -0.00009 -0.00002 -0.00011 -0.00002 D20 2.73787 -0.00022 -0.02147 -0.01864 -0.04022 2.69765 D21 0.62328 -0.00022 -0.02794 -0.02473 -0.05275 0.57054 D22 -1.36720 -0.00022 -0.02987 -0.02309 -0.05315 -1.42035 D23 0.18302 -0.00024 -0.03062 -0.02673 -0.05728 0.12574 D24 -1.93157 -0.00025 -0.03709 -0.03282 -0.06981 -2.00137 D25 2.36113 -0.00025 -0.03902 -0.03118 -0.07021 2.29093 D26 -1.03522 -0.00027 -0.02504 -0.02645 -0.05135 -1.08657 D27 3.13338 -0.00027 -0.03151 -0.03255 -0.06388 3.06950 D28 1.14289 -0.00027 -0.03344 -0.03090 -0.06428 1.07861 D29 2.41775 -0.00026 -0.00737 -0.00404 -0.01117 2.40658 D30 -0.01562 -0.00043 -0.01600 -0.00651 -0.02229 -0.03791 D31 -0.07760 -0.00039 -0.00099 0.00268 0.00147 -0.07613 D32 -2.51096 -0.00057 -0.00963 0.00021 -0.00965 -2.52061 D33 0.41115 -0.00016 -0.02304 -0.02713 -0.05015 0.36101 D34 -1.70198 -0.00015 -0.02613 -0.02945 -0.05546 -1.75744 D35 2.58537 -0.00020 -0.02937 -0.02803 -0.05739 2.52798 D36 2.97385 -0.00021 -0.01594 -0.01988 -0.03595 2.93790 D37 0.86071 -0.00019 -0.01903 -0.02220 -0.04126 0.81945 D38 -1.13512 -0.00025 -0.02227 -0.02078 -0.04320 -1.17831 D39 -0.77013 -0.00018 -0.02304 -0.02834 -0.05138 -0.82152 D40 -2.88327 -0.00016 -0.02613 -0.03066 -0.05669 -2.93996 D41 1.40408 -0.00022 -0.02937 -0.02925 -0.05862 1.34546 D42 -0.18318 0.00024 0.03075 0.02678 0.05746 -0.12571 D43 1.93137 0.00025 0.03729 0.03286 0.07004 2.00142 D44 -2.36133 0.00025 0.03920 0.03122 0.07043 -2.29090 D45 -2.73798 0.00022 0.02152 0.01871 0.04033 -2.69765 D46 -0.62343 0.00022 0.02806 0.02478 0.05291 -0.57052 D47 1.36705 0.00022 0.02997 0.02315 0.05330 1.42035 D48 1.03511 0.00027 0.02516 0.02649 0.05150 1.08661 D49 -3.13353 0.00027 0.03170 0.03256 0.06408 -3.06945 D50 -1.14305 0.00027 0.03361 0.03093 0.06447 -1.07858 D51 -2.41776 0.00026 0.00735 0.00404 0.01115 -2.40661 D52 0.01563 0.00043 0.01603 0.00647 0.02228 0.03791 D53 0.07759 0.00039 0.00092 -0.00265 -0.00152 0.07607 D54 2.51098 0.00057 0.00960 -0.00023 0.00960 2.52058 D55 -0.19304 0.00024 0.03195 0.02814 0.06021 -0.13283 D56 2.94592 0.00025 0.01848 0.04150 0.06004 3.00596 D57 1.91514 0.00043 0.03980 0.03551 0.07531 1.99045 D58 -1.22908 0.00045 0.02634 0.04887 0.07514 -1.15394 D59 -2.36763 0.00025 0.03921 0.03210 0.07148 -2.29615 D60 0.77133 0.00027 0.02575 0.04547 0.07131 0.84264 D61 -0.00005 0.00000 -0.00003 0.00006 0.00004 -0.00002 D62 3.13888 0.00002 -0.01399 0.01383 -0.00022 3.13866 D63 -3.13893 -0.00002 0.01388 -0.01373 0.00021 -3.13872 D64 0.00000 0.00000 -0.00008 0.00004 -0.00005 -0.00004 D65 0.00001 0.00000 0.00006 -0.00003 0.00002 0.00003 D66 3.13016 -0.00005 -0.00182 -0.00180 -0.00355 3.12661 D67 -3.13016 0.00005 0.00192 0.00175 0.00361 -3.12655 D68 0.00000 0.00000 0.00005 -0.00002 0.00003 0.00003 D69 -0.43337 0.00013 0.02359 0.02850 0.05223 -0.38114 D70 2.71936 0.00018 0.02541 0.03024 0.05574 2.77510 D71 1.67191 0.00028 0.02192 0.03538 0.05728 1.72918 D72 -1.45855 0.00033 0.02374 0.03712 0.06078 -1.39776 D73 -2.60001 0.00017 0.02841 0.02896 0.05750 -2.54251 D74 0.55273 0.00022 0.03023 0.03071 0.06101 0.61373 D75 0.19316 -0.00024 -0.03195 -0.02824 -0.06032 0.13285 D76 -1.91497 -0.00043 -0.03987 -0.03561 -0.07549 -1.99046 D77 2.36779 -0.00025 -0.03927 -0.03221 -0.07164 2.29615 D78 -2.94586 -0.00025 -0.01844 -0.04157 -0.06007 -3.00592 D79 1.22920 -0.00045 -0.02636 -0.04895 -0.07523 1.15396 D80 -0.77123 -0.00027 -0.02575 -0.04554 -0.07139 -0.84261 Item Value Threshold Converged? Maximum Force 0.001301 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.161282 0.001800 NO RMS Displacement 0.046273 0.001200 NO Predicted change in Energy=-4.653556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952958 -1.693129 -0.483092 2 6 0 -0.632452 -0.390640 0.254954 3 6 0 0.442921 0.534563 -0.324787 4 6 0 -0.792514 -0.495402 1.768381 5 6 0 0.028357 0.464911 2.580456 6 6 0 -0.541994 -1.702675 -1.930746 7 6 0 1.149765 0.115970 -1.616725 8 6 0 0.395492 -0.896079 -2.436178 9 6 0 0.962734 1.268836 2.076709 10 6 0 1.332757 1.333123 0.622597 11 6 0 -1.016465 0.882443 -0.451157 12 17 0 -1.769774 2.276236 0.375907 13 1 0 -0.439476 -2.515768 0.038485 14 1 0 -2.026397 -1.912325 -0.392871 15 1 0 -0.529064 -1.520756 2.069375 16 1 0 -1.854784 -0.380195 2.029122 17 1 0 -0.177314 0.485701 3.648904 18 1 0 -1.038053 -2.421568 -2.579554 19 1 0 2.131488 -0.303818 -1.347601 20 1 0 1.367080 1.007280 -2.222370 21 1 0 0.652563 -0.966959 -3.491039 22 1 0 1.509214 1.936823 2.739636 23 1 0 2.365341 0.969530 0.508929 24 1 0 1.357402 2.383490 0.297330 25 1 0 -1.454270 0.772706 -1.438364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530985 0.000000 3 C 2.633658 1.532491 0.000000 4 C 2.555274 1.525469 2.639788 0.000000 5 C 3.873686 2.564487 2.935499 1.501831 0.000000 6 C 1.504887 2.550863 2.924790 3.899206 5.037328 7 C 2.996565 2.633654 1.530996 3.950337 4.358399 8 C 2.503628 2.924779 2.550874 4.387507 5.210921 9 C 4.358405 2.935519 2.564478 2.507688 1.331585 10 C 3.950348 2.639805 1.525465 3.028713 2.507681 11 C 2.576553 1.505589 1.505589 2.622014 3.233676 12 Cl 4.142575 2.901785 2.901795 3.252075 3.372567 13 H 1.101109 2.144824 3.196109 2.683106 3.945242 14 H 1.099299 2.162934 3.476986 2.863765 4.325961 15 H 2.593161 2.140088 3.301682 1.100616 2.124804 16 H 2.974610 2.154502 3.414253 1.099852 2.136444 17 H 4.735221 3.534688 4.022101 2.208484 1.088261 18 H 2.221039 3.510500 4.001995 4.761821 6.007885 19 H 3.491614 3.196105 2.144828 4.277363 4.521475 20 H 3.962307 3.476988 2.162950 4.779958 5.015325 21 H 3.486082 4.001983 3.510508 5.474679 6.269205 22 H 5.442869 4.022122 3.534686 3.486690 2.093992 23 H 4.368635 3.301716 2.140088 3.701931 3.163441 24 H 4.750331 3.414251 2.154492 3.882544 3.264961 25 H 2.691506 2.212710 2.212714 3.511300 4.294628 6 7 8 9 10 6 C 0.000000 7 C 2.503622 0.000000 8 C 1.336016 1.504883 0.000000 9 C 5.210929 3.873698 5.037338 0.000000 10 C 4.387519 2.555291 3.899220 1.501829 0.000000 11 C 3.016147 2.576544 3.016135 3.233672 2.622004 12 Cl 4.760234 4.142588 4.760229 3.372563 3.252079 13 H 2.132956 3.491625 3.073194 4.521480 4.277378 14 H 2.147665 3.962297 3.327673 5.015328 4.779961 15 H 4.004276 4.368600 4.641663 3.163438 3.701914 16 H 4.376406 4.750336 5.026807 3.264962 3.882550 17 H 6.004538 5.442856 6.266230 2.093993 3.486685 18 H 1.088041 3.486070 2.098267 6.269211 5.474689 19 H 3.073168 1.101104 2.132945 3.945267 2.683138 20 H 3.327682 1.099303 2.147667 4.325967 2.863772 21 H 2.098275 2.221035 1.088044 6.007895 4.761832 22 H 6.266248 4.735249 6.004561 1.088264 2.208493 23 H 4.641691 2.593183 4.004305 2.124812 1.100614 24 H 5.026805 2.974621 4.376404 2.136447 1.099853 25 H 2.683692 2.691489 2.683673 4.294624 3.511289 11 12 13 14 15 11 C 0.000000 12 Cl 1.787224 0.000000 13 H 3.481452 4.984662 0.000000 14 H 2.972219 4.266253 1.751722 0.000000 15 H 3.516533 4.338703 2.263314 2.908262 0.000000 16 H 2.906685 3.130012 3.244443 2.871049 1.749295 17 H 4.203817 4.056409 4.702411 5.050305 2.577695 18 H 3.930270 5.598171 2.687246 2.453106 4.762674 19 H 3.481441 4.984677 3.663852 4.559255 4.498355 20 H 2.972216 4.266280 4.559274 4.835995 5.329672 21 H 3.930244 5.598151 4.006107 4.203473 5.711491 22 H 4.203799 4.056375 5.560502 6.093364 4.069236 23 H 3.516527 4.338704 4.498402 5.329699 4.124814 24 H 2.906650 3.130001 5.224797 5.511851 4.684232 25 H 1.085492 2.377335 3.744991 2.937648 4.291877 16 17 18 19 20 16 H 0.000000 17 H 2.487443 0.000000 18 H 5.106285 6.927248 0.000000 19 H 5.224793 5.560482 4.006065 0.000000 20 H 5.511868 6.093361 4.203480 1.751719 0.000000 21 H 6.091244 7.333328 2.409331 2.687248 2.453095 22 H 4.146069 2.403518 7.333342 4.702468 5.050322 23 H 4.684251 4.069229 5.711511 2.263362 2.908255 24 H 4.577685 4.146082 6.091243 3.244478 2.871052 25 H 3.676010 5.252931 3.417446 3.744971 2.937637 21 22 23 24 25 21 H 0.000000 22 H 6.927272 0.000000 23 H 4.762703 2.577724 0.000000 24 H 5.106275 2.487451 1.749286 0.000000 25 H 3.417405 5.252912 4.291867 3.675970 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -1.600696 0.319538 -1.498285 2 6 0 -0.260077 0.215738 -0.766246 3 6 0 -0.260067 0.215761 0.766245 4 6 0 0.892815 0.877723 -1.514358 5 6 0 2.041719 1.341901 -0.665798 6 6 0 -2.792530 -0.073977 -0.668007 7 6 0 -1.600701 0.319557 1.498280 8 6 0 -2.792527 -0.073984 0.668009 9 6 0 2.041731 1.341897 0.665787 10 6 0 0.892830 0.877732 1.514355 11 6 0 -0.020777 -1.057987 0.000017 12 17 0 1.541383 -1.926216 0.000000 13 1 0 -1.727190 1.361226 -1.831941 14 1 0 -1.564959 -0.281564 -2.417990 15 1 0 0.491624 1.743779 -2.062399 16 1 0 1.264040 0.190677 -2.288848 17 1 0 2.920898 1.694162 -1.201773 18 1 0 -3.695648 -0.357197 -1.204659 19 1 0 -1.727209 1.361247 1.831911 20 1 0 -1.564961 -0.281522 2.418005 21 1 0 -3.695634 -0.357233 1.204672 22 1 0 2.920940 1.694117 1.201745 23 1 0 0.491652 1.743779 2.062416 24 1 0 1.264046 0.190672 2.288837 25 1 0 -0.831443 -1.779870 0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189738 0.7209413 0.6830868 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 809.7142704040 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.153027637 A.U. after 11 cycles Convg = 0.4955D-08 -V/T = 2.0064 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 0.000381445 0.000751761 0.000113044 2 6 0.001213235 -0.001333922 0.001852500 3 6 0.002130781 -0.000544324 0.001346081 4 6 -0.000244112 -0.000158815 0.000183907 5 6 0.000124631 0.000049768 0.000780338 6 6 0.000006258 -0.000237334 -0.000693890 7 6 -0.000572032 -0.000060098 0.000629685 8 6 -0.000167360 -0.000386996 -0.000601589 9 6 0.000373564 0.000265440 0.000647254 10 6 0.000228049 0.000250245 -0.000071634 11 6 -0.001943787 0.000046966 -0.003523671 12 17 -0.000432249 0.000236977 -0.000425222 13 1 -0.000396386 -0.000311066 -0.000428604 14 1 -0.000086375 0.000093636 0.000060504 15 1 -0.000284574 0.000333296 0.000075617 16 1 -0.000176387 0.000063578 -0.000128900 17 1 0.000207814 -0.000319432 -0.000065838 18 1 0.000211748 -0.000154529 0.000076142 19 1 0.000032577 0.000054685 -0.000657413 20 1 -0.000049609 0.000124450 0.000041968 21 1 0.000174718 -0.000188329 0.000098932 22 1 0.000240322 -0.000295580 -0.000083937 23 1 -0.000245576 0.000364237 0.000056235 24 1 -0.000125481 0.000107913 -0.000156262 25 1 -0.000601216 0.001247473 0.000874753 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523671 RMS 0.000716663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001973196 RMS 0.000393350 Search for a local minimum. Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -6.07D-04 DEPred=-4.65D-04 R= 1.30D+00 SS= 1.41D+00 RLast= 4.59D-01 DXNew= 1.2960D+00 1.3769D+00 Trust test= 1.30D+00 RLast= 4.59D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 0 0 Eigenvalues --- 0.00249 0.00837 0.01070 0.01220 0.01554 Eigenvalues --- 0.01626 0.01840 0.01881 0.02002 0.02079 Eigenvalues --- 0.02757 0.02924 0.03207 0.03827 0.04111 Eigenvalues --- 0.04331 0.04562 0.05704 0.05898 0.05903 Eigenvalues --- 0.05919 0.08118 0.09759 0.09833 0.09852 Eigenvalues --- 0.10020 0.10055 0.10228 0.10253 0.10585 Eigenvalues --- 0.11453 0.11677 0.15584 0.15998 0.16000 Eigenvalues --- 0.16014 0.16060 0.18238 0.18446 0.19978 Eigenvalues --- 0.21875 0.22022 0.23255 0.24971 0.27661 Eigenvalues --- 0.29821 0.30673 0.31004 0.31366 0.32132 Eigenvalues --- 0.32202 0.32280 0.32302 0.32308 0.32314 Eigenvalues --- 0.32428 0.32462 0.32681 0.32800 0.33326 Eigenvalues --- 0.33598 0.34132 0.34171 0.34263 0.34293 Eigenvalues --- 0.35119 0.38243 0.56519 0.57452 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.58447316D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91575 -1.52511 0.60936 Iteration 1 RMS(Cart)= 0.03727648 RMS(Int)= 0.00066435 Iteration 2 RMS(Cart)= 0.00087923 RMS(Int)= 0.00015698 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00015698 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89314 0.00036 0.00109 -0.00261 -0.00157 2.89157 R2 2.84382 0.00056 0.00017 -0.00027 -0.00005 2.84378 R3 2.08079 -0.00016 -0.00121 0.00068 -0.00053 2.08026 R4 2.07737 0.00007 0.00058 0.00056 0.00114 2.07852 R5 2.89599 0.00016 0.00072 0.00070 0.00103 2.89702 R6 2.88272 0.00072 0.00361 -0.00214 0.00141 2.88413 R7 2.84515 0.00197 0.00276 0.00271 0.00556 2.85071 R8 2.89316 0.00035 0.00108 -0.00262 -0.00159 2.89157 R9 2.88271 0.00072 0.00361 -0.00214 0.00141 2.88412 R10 2.84515 0.00197 0.00278 0.00271 0.00557 2.85072 R11 2.83805 0.00058 -0.00033 -0.00002 -0.00028 2.83776 R12 2.07986 -0.00036 -0.00119 -0.00022 -0.00141 2.07845 R13 2.07842 0.00015 0.00116 0.00029 0.00145 2.07987 R14 2.51633 0.00033 0.00076 -0.00021 0.00067 2.51700 R15 2.05652 -0.00011 0.00040 -0.00038 0.00002 2.05654 R16 2.52470 -0.00018 -0.00088 0.00059 -0.00020 2.52450 R17 2.05610 -0.00004 0.00060 -0.00037 0.00023 2.05633 R18 2.84382 0.00056 0.00017 -0.00027 -0.00005 2.84377 R19 2.08079 -0.00015 -0.00121 0.00068 -0.00052 2.08026 R20 2.07738 0.00007 0.00058 0.00055 0.00113 2.07852 R21 2.05611 -0.00004 0.00059 -0.00036 0.00023 2.05634 R22 2.83805 0.00058 -0.00033 -0.00002 -0.00029 2.83776 R23 2.05652 -0.00011 0.00039 -0.00037 0.00002 2.05654 R24 2.07986 -0.00036 -0.00119 -0.00022 -0.00141 2.07845 R25 2.07842 0.00015 0.00116 0.00029 0.00145 2.07987 R26 3.37736 0.00017 -0.00727 0.00204 -0.00523 3.37213 R27 2.05128 -0.00068 -0.00038 0.00014 -0.00025 2.05104 A1 1.99541 0.00050 0.00353 -0.00001 0.00306 1.99847 A2 1.88559 0.00029 0.00371 0.00321 0.00702 1.89262 A3 1.91186 -0.00023 -0.00147 -0.00138 -0.00267 1.90919 A4 1.90031 -0.00045 -0.00175 -0.00131 -0.00297 1.89733 A5 1.92234 -0.00009 -0.00286 0.00040 -0.00229 1.92005 A6 1.84161 -0.00006 -0.00144 -0.00094 -0.00244 1.83918 A7 2.06935 -0.00023 0.00330 0.00147 0.00461 2.07396 A8 1.98000 0.00043 0.00148 0.00077 0.00253 1.98253 A9 2.02627 -0.00112 -0.00102 -0.00556 -0.00672 2.01955 A10 2.08335 -0.00020 0.00004 0.00176 0.00153 2.08488 A11 2.09047 0.00061 -0.00542 0.00041 -0.00520 2.08527 A12 2.06933 -0.00023 0.00329 0.00149 0.00462 2.07395 A13 2.08337 -0.00020 0.00004 0.00175 0.00153 2.08490 A14 1.98001 0.00043 0.00149 0.00076 0.00253 1.98254 A15 2.02625 -0.00112 -0.00101 -0.00555 -0.00668 2.01956 A16 2.09046 0.00061 -0.00545 0.00041 -0.00522 2.08524 A17 2.02105 0.00045 0.00277 -0.00061 0.00151 2.02255 A18 1.88618 -0.00005 0.00407 -0.00218 0.00208 1.88826 A19 1.90641 -0.00021 -0.00289 0.00150 -0.00119 1.90522 A20 1.89335 -0.00036 0.00150 -0.00316 -0.00147 1.89188 A21 1.91000 0.00012 -0.00429 0.00432 0.00025 1.91025 A22 1.83790 0.00001 -0.00139 0.00003 -0.00144 1.83646 A23 2.17126 -0.00024 0.00088 0.00164 0.00208 2.17334 A24 2.02617 0.00003 -0.00034 -0.00242 -0.00252 2.02365 A25 2.08576 0.00021 -0.00058 0.00077 0.00044 2.08620 A26 2.15522 -0.00023 0.00405 0.00115 0.00489 2.16012 A27 2.04128 0.00012 -0.00033 -0.00298 -0.00317 2.03811 A28 2.08659 0.00011 -0.00374 0.00178 -0.00181 2.08478 A29 1.99541 0.00050 0.00353 -0.00001 0.00306 1.99847 A30 1.88559 0.00029 0.00369 0.00323 0.00701 1.89260 A31 1.91187 -0.00023 -0.00147 -0.00138 -0.00266 1.90920 A32 1.90030 -0.00045 -0.00176 -0.00130 -0.00297 1.89733 A33 1.92234 -0.00009 -0.00283 0.00037 -0.00229 1.92005 A34 1.84161 -0.00006 -0.00143 -0.00094 -0.00243 1.83918 A35 2.15522 -0.00023 0.00406 0.00114 0.00489 2.16011 A36 2.08660 0.00011 -0.00375 0.00179 -0.00182 2.08479 A37 2.04127 0.00012 -0.00033 -0.00298 -0.00317 2.03811 A38 2.17125 -0.00024 0.00088 0.00164 0.00209 2.17334 A39 2.08575 0.00021 -0.00058 0.00078 0.00044 2.08619 A40 2.02618 0.00003 -0.00034 -0.00243 -0.00253 2.02365 A41 2.02104 0.00045 0.00277 -0.00060 0.00151 2.02255 A42 1.88619 -0.00005 0.00409 -0.00219 0.00209 1.88828 A43 1.90640 -0.00021 -0.00291 0.00151 -0.00119 1.90521 A44 1.89337 -0.00036 0.00149 -0.00314 -0.00147 1.89190 A45 1.91000 0.00012 -0.00429 0.00429 0.00023 1.91024 A46 1.83789 0.00002 -0.00139 0.00004 -0.00143 1.83646 A47 2.15305 0.00024 0.00105 -0.00346 -0.00239 2.15065 A48 2.03076 0.00096 -0.00587 0.00805 0.00230 2.03306 A49 2.15306 0.00024 0.00104 -0.00345 -0.00240 2.15066 A50 2.03077 0.00096 -0.00588 0.00805 0.00229 2.03306 A51 1.90679 -0.00115 0.00617 -0.00507 0.00103 1.90782 D1 -0.36102 0.00005 0.03001 0.00741 0.03744 -0.32358 D2 -2.93787 0.00011 0.02193 0.00007 0.02207 -2.91580 D3 0.82151 -0.00001 0.03114 0.00620 0.03731 0.85882 D4 1.75743 0.00001 0.03277 0.00807 0.04082 1.79825 D5 -0.81942 0.00007 0.02469 0.00073 0.02544 -0.79397 D6 2.93996 -0.00005 0.03390 0.00686 0.04068 2.98065 D7 -2.52799 -0.00002 0.03231 0.00797 0.04032 -2.48767 D8 1.17835 0.00004 0.02423 0.00063 0.02494 1.20330 D9 -1.34545 -0.00008 0.03344 0.00676 0.04019 -1.30527 D10 0.38111 -0.00007 -0.03150 -0.00788 -0.03943 0.34168 D11 -2.77513 -0.00005 -0.03346 -0.01178 -0.04527 -2.82040 D12 -1.72922 -0.00044 -0.03732 -0.01105 -0.04834 -1.77756 D13 1.39773 -0.00042 -0.03928 -0.01495 -0.05418 1.34355 D14 2.54247 -0.00007 -0.03302 -0.00941 -0.04250 2.49997 D15 -0.61377 -0.00005 -0.03498 -0.01330 -0.04834 -0.66211 D16 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 D17 -2.54310 -0.00014 -0.00919 -0.00744 -0.01672 -2.55982 D18 2.54310 0.00014 0.00913 0.00744 0.01666 2.55976 D19 -0.00002 0.00000 -0.00004 0.00001 -0.00003 -0.00005 D20 2.69765 -0.00019 -0.02198 -0.01601 -0.03804 2.65961 D21 0.57054 0.00001 -0.02897 -0.00979 -0.03876 0.53178 D22 -1.42035 0.00013 -0.02800 -0.00945 -0.03755 -1.45790 D23 0.12574 -0.00012 -0.03127 -0.02331 -0.05460 0.07113 D24 -2.00137 0.00008 -0.03826 -0.01709 -0.05533 -2.05670 D25 2.29093 0.00020 -0.03730 -0.01675 -0.05412 2.23681 D26 -1.08657 -0.00073 -0.02970 -0.02468 -0.05434 -1.14092 D27 3.06950 -0.00053 -0.03669 -0.01847 -0.05506 3.01444 D28 1.07861 -0.00041 -0.03573 -0.01813 -0.05386 1.02476 D29 2.40658 -0.00020 -0.00513 -0.00086 -0.00577 2.40081 D30 -0.03791 0.00013 -0.00934 0.00147 -0.00778 -0.04569 D31 -0.07613 -0.00021 0.00203 0.00575 0.00762 -0.06851 D32 -2.52061 0.00013 -0.00218 0.00807 0.00561 -2.51500 D33 0.36101 -0.00005 -0.02998 -0.00739 -0.03740 0.32361 D34 -1.75744 -0.00001 -0.03271 -0.00808 -0.04077 -1.79821 D35 2.52798 0.00002 -0.03224 -0.00799 -0.04027 2.48771 D36 2.93790 -0.00011 -0.02190 -0.00007 -0.02203 2.91587 D37 0.81945 -0.00007 -0.02462 -0.00076 -0.02540 0.79405 D38 -1.17831 -0.00004 -0.02415 -0.00067 -0.02490 -1.20322 D39 -0.82152 0.00001 -0.03111 -0.00619 -0.03727 -0.85878 D40 -2.93996 0.00005 -0.03384 -0.00688 -0.04064 -2.98060 D41 1.34546 0.00008 -0.03337 -0.00679 -0.04014 1.30532 D42 -0.12571 0.00012 0.03135 0.02329 0.05466 -0.07105 D43 2.00142 -0.00008 0.03834 0.01708 0.05540 2.05681 D44 -2.29090 -0.00020 0.03738 0.01675 0.05420 -2.23670 D45 -2.69765 0.00019 0.02204 0.01600 0.03809 -2.65956 D46 -0.57052 -0.00001 0.02904 0.00980 0.03883 -0.53169 D47 1.42035 -0.00013 0.02808 0.00946 0.03763 1.45799 D48 1.08661 0.00073 0.02976 0.02466 0.05437 1.14098 D49 -3.06945 0.00053 0.03675 0.01846 0.05511 -3.01434 D50 -1.07858 0.00041 0.03579 0.01812 0.05391 -1.02466 D51 -2.40661 0.00021 0.00513 0.00086 0.00578 -2.40083 D52 0.03791 -0.00013 0.00931 -0.00145 0.00776 0.04567 D53 0.07607 0.00021 -0.00202 -0.00573 -0.00760 0.06847 D54 2.52058 -0.00013 0.00216 -0.00805 -0.00561 2.51498 D55 -0.13283 0.00013 0.03304 0.02462 0.05766 -0.07517 D56 3.00596 0.00024 0.04219 0.01696 0.05916 3.06512 D57 1.99045 0.00010 0.04143 0.01892 0.06028 2.05073 D58 -1.15394 0.00021 0.05059 0.01126 0.06178 -1.09216 D59 -2.29615 -0.00002 0.03833 0.01953 0.05792 -2.23824 D60 0.84264 0.00009 0.04749 0.01187 0.05942 0.90206 D61 -0.00002 0.00000 0.00005 -0.00001 0.00004 0.00002 D62 3.13866 0.00011 0.00947 -0.00790 0.00157 3.14023 D63 -3.13872 -0.00011 -0.00941 0.00790 -0.00150 -3.14022 D64 -0.00004 0.00000 0.00001 0.00001 0.00003 -0.00002 D65 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00003 D66 3.12661 0.00002 -0.00199 -0.00404 -0.00601 3.12060 D67 -3.12655 -0.00002 0.00197 0.00405 0.00599 -3.12056 D68 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D69 -0.38114 0.00007 0.03151 0.00786 0.03942 -0.34172 D70 2.77510 0.00005 0.03346 0.01178 0.04526 2.82037 D71 1.72918 0.00044 0.03729 0.01106 0.04832 1.77750 D72 -1.39776 0.00042 0.03924 0.01498 0.05417 -1.34360 D73 -2.54251 0.00007 0.03300 0.00941 0.04248 -2.50003 D74 0.61373 0.00005 0.03495 0.01333 0.04833 0.66206 D75 0.13285 -0.00013 -0.03313 -0.02460 -0.05773 0.07511 D76 -1.99046 -0.00010 -0.04154 -0.01889 -0.06037 -2.05082 D77 2.29615 0.00001 -0.03844 -0.01951 -0.05801 2.23815 D78 -3.00592 -0.00024 -0.04225 -0.01696 -0.05922 -3.06514 D79 1.15396 -0.00021 -0.05066 -0.01126 -0.06185 1.09211 D80 -0.84261 -0.00010 -0.04756 -0.01187 -0.05949 -0.90211 Item Value Threshold Converged? Maximum Force 0.001973 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.131665 0.001800 NO RMS Displacement 0.037221 0.001200 NO Predicted change in Energy=-1.600357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966311 -1.687083 -0.482167 2 6 0 -0.636265 -0.387067 0.254307 3 6 0 0.439492 0.538464 -0.325649 4 6 0 -0.808197 -0.481938 1.767835 5 6 0 0.054810 0.436403 2.584482 6 6 0 -0.519324 -1.721387 -1.918703 7 6 0 1.144950 0.129323 -1.620371 8 6 0 0.418099 -0.914863 -2.424087 9 6 0 0.989439 1.240534 2.080598 10 6 0 1.320803 1.349835 0.620020 11 6 0 -1.022666 0.885109 -0.458383 12 17 0 -1.776165 2.277144 0.365480 13 1 0 -0.491350 -2.522060 0.055461 14 1 0 -2.047794 -1.877609 -0.419839 15 1 0 -0.598738 -1.517683 2.072915 16 1 0 -1.865679 -0.313918 2.022519 17 1 0 -0.119009 0.423096 3.658701 18 1 0 -0.986696 -2.466087 -2.559865 19 1 0 2.145049 -0.253868 -1.365836 20 1 0 1.323086 1.022465 -2.237098 21 1 0 0.701551 -1.013566 -3.470041 22 1 0 1.568387 1.874908 2.748976 23 1 0 2.363554 1.031100 0.475832 24 1 0 1.297482 2.407697 0.317121 25 1 0 -1.458911 0.773351 -1.445910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530153 0.000000 3 C 2.637013 1.533039 0.000000 4 C 2.557319 1.526214 2.642087 0.000000 5 C 3.867327 2.566204 2.937220 1.501680 0.000000 6 C 1.504863 2.552658 2.926444 3.900032 5.026367 7 C 3.008698 2.637006 1.530154 3.958328 4.354709 8 C 2.506785 2.926440 2.552657 4.389014 5.200353 9 C 4.354729 2.937232 2.566198 2.509228 1.331937 10 C 3.958355 2.642099 1.526212 3.034059 2.509224 11 C 2.572919 1.508530 1.508538 2.621233 3.259036 12 Cl 4.133941 2.899957 2.899966 3.242853 3.415372 13 H 1.100827 2.149125 3.221571 2.682296 3.930234 14 H 1.099904 2.160695 3.468842 2.875833 4.336074 15 H 2.586938 2.141736 3.325473 1.099870 2.123035 16 H 2.994644 2.154851 3.399156 1.100619 2.137069 17 H 4.724147 3.537487 4.024957 2.206681 1.088272 18 H 2.219029 3.516346 4.006626 4.764210 5.997790 19 H 3.537731 3.221539 2.149117 4.312027 4.522233 20 H 3.957622 3.468852 2.160702 4.779654 5.019923 21 H 3.487518 4.006623 3.516344 5.476980 6.259228 22 H 5.436245 4.024971 3.537486 3.487909 2.094581 23 H 4.403894 3.325535 2.141746 3.744137 3.182824 24 H 4.746666 3.399121 2.154839 3.858555 3.251332 25 H 2.687972 2.216767 2.216775 3.511031 4.318443 6 7 8 9 10 6 C 0.000000 7 C 2.506778 0.000000 8 C 1.335910 1.504858 0.000000 9 C 5.200361 3.867317 5.026366 0.000000 10 C 4.389030 2.557327 3.900041 1.501678 0.000000 11 C 3.029803 2.572933 3.029801 3.259036 2.621215 12 Cl 4.773405 4.133963 4.773404 3.415371 3.242823 13 H 2.130537 3.537757 3.091657 4.522281 4.312099 14 H 2.146443 3.957608 3.320319 5.019939 4.779659 15 H 3.997602 4.403798 4.649772 3.182785 3.744088 16 H 4.396234 4.746683 5.034787 3.251368 3.858594 17 H 5.988865 5.436221 6.251315 2.094581 3.487906 18 H 1.088165 3.487509 2.097184 6.259236 5.476995 19 H 3.091627 1.100827 2.130532 3.930214 2.682325 20 H 3.320328 1.099904 2.146441 4.336055 2.875813 21 H 2.097188 2.219026 1.088167 5.997786 4.764214 22 H 6.251328 4.724146 5.988870 1.088274 2.206684 23 H 4.649836 2.586941 3.997637 2.123046 1.099868 24 H 5.034781 2.994683 4.396241 2.137057 1.100620 25 H 2.707411 2.687992 2.707409 4.318442 3.511013 11 12 13 14 15 11 C 0.000000 12 Cl 1.784454 0.000000 13 H 3.486421 4.977874 0.000000 14 H 2.947029 4.237037 1.750356 0.000000 15 H 3.515763 4.324625 2.256197 2.905707 0.000000 16 H 2.881529 3.076913 3.260980 2.905754 1.748351 17 H 4.240334 4.126616 4.668610 5.064380 2.551760 18 H 3.955759 5.628423 2.662411 2.460070 4.744748 19 H 3.486424 4.977891 3.757044 4.594712 4.577183 20 H 2.947074 4.237097 4.594743 4.803717 5.359288 21 H 3.955752 5.628417 4.015935 4.196332 5.715702 22 H 4.240331 4.126605 5.552555 6.099142 4.082053 23 H 3.515758 4.324589 4.577350 5.359366 4.221627 24 H 2.881452 3.076798 5.250799 5.486148 4.699688 25 H 1.085362 2.375538 3.748337 2.902963 4.286125 16 17 18 19 20 16 H 0.000000 17 H 2.504224 0.000000 18 H 5.138354 6.911644 0.000000 19 H 5.250761 5.552496 4.015899 0.000000 20 H 5.486208 6.099125 4.196340 1.750355 0.000000 21 H 6.103146 7.318216 2.405913 2.662424 2.460057 22 H 4.136606 2.404717 7.318229 4.668608 5.064362 23 H 4.699758 4.082087 5.715763 2.256243 2.905622 24 H 4.507899 4.136574 6.103137 3.261079 2.905780 25 H 3.657543 5.289147 3.458011 3.748348 2.903023 21 22 23 24 25 21 H 0.000000 22 H 6.911646 0.000000 23 H 4.744769 2.551761 0.000000 24 H 5.138362 2.504231 1.748347 0.000000 25 H 3.458001 5.289142 4.286113 3.657467 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -1.593937 0.303377 -1.504357 2 6 0 -0.256735 0.209238 -0.766524 3 6 0 -0.256728 0.209290 0.766514 4 6 0 0.902098 0.859733 -1.517051 5 6 0 2.024714 1.379831 -0.666007 6 6 0 -2.794431 -0.048527 -0.667943 7 6 0 -1.593930 0.303495 1.504341 8 6 0 -2.794423 -0.048490 0.667967 9 6 0 2.024723 1.379860 0.665930 10 6 0 0.902130 0.859774 1.517008 11 6 0 -0.020738 -1.068402 0.000029 12 17 0 1.539371 -1.934621 0.000042 13 1 0 -1.713478 1.331716 -1.878586 14 1 0 -1.561270 -0.331651 -2.401832 15 1 0 0.501253 1.694290 -2.110812 16 1 0 1.301102 0.146236 -2.253990 17 1 0 2.884423 1.776701 -1.202411 18 1 0 -3.709130 -0.295949 -1.202930 19 1 0 -1.713466 1.331875 1.878458 20 1 0 -1.561265 -0.331436 2.401884 21 1 0 -3.709113 -0.295893 1.202983 22 1 0 2.884448 1.776740 1.202305 23 1 0 0.501321 1.694313 2.110816 24 1 0 1.301160 0.146250 2.253909 25 1 0 -0.831742 -1.789707 0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2081605 0.7219389 0.6822542 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 809.1101310375 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.153295425 A.U. after 11 cycles Convg = 0.3301D-08 -V/T = 2.0064 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 0.000234861 0.000366210 -0.000168900 2 6 0.000173233 -0.000113551 0.001292310 3 6 0.000780338 0.000413531 0.000957883 4 6 -0.000438360 -0.000232355 -0.000018464 5 6 0.000146657 0.000320878 0.000372529 6 6 0.000163760 -0.000111384 -0.000551983 7 6 -0.000395536 -0.000172982 0.000173526 8 6 -0.000196102 -0.000423441 -0.000358761 9 6 -0.000072420 0.000133832 0.000491719 10 6 0.000180348 0.000301290 -0.000352199 11 6 0.000001789 -0.001800530 -0.002871400 12 17 -0.000464091 0.000771355 0.000369216 13 1 -0.000061950 -0.000122746 -0.000190876 14 1 0.000075513 0.000048291 0.000078974 15 1 -0.000044936 0.000077418 0.000017427 16 1 0.000227930 0.000094709 -0.000061401 17 1 0.000156912 -0.000111464 -0.000043441 18 1 0.000058138 -0.000024695 0.000088814 19 1 0.000002029 -0.000067941 -0.000225633 20 1 0.000001927 -0.000014265 0.000118802 21 1 0.000069149 -0.000016389 0.000084542 22 1 0.000073824 -0.000183995 0.000000628 23 1 -0.000056859 0.000065443 0.000024539 24 1 -0.000108630 -0.000195269 0.000120221 25 1 -0.000507524 0.000998049 0.000651929 ------------------------------------------------------------------- Cartesian Forces: Max 0.002871400 RMS 0.000517129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000970154 RMS 0.000222571 Search for a local minimum. Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.68D-04 DEPred=-1.60D-04 R= 1.67D+00 SS= 1.41D+00 RLast= 3.70D-01 DXNew= 2.1797D+00 1.1093D+00 Trust test= 1.67D+00 RLast= 3.70D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00194 0.00826 0.01071 0.01221 0.01543 Eigenvalues --- 0.01625 0.01837 0.01877 0.02003 0.02078 Eigenvalues --- 0.02751 0.02919 0.03203 0.03814 0.04007 Eigenvalues --- 0.04268 0.04542 0.05686 0.05854 0.05891 Eigenvalues --- 0.05899 0.07827 0.09787 0.09799 0.09886 Eigenvalues --- 0.10043 0.10074 0.10209 0.10302 0.10464 Eigenvalues --- 0.11463 0.11692 0.15637 0.15996 0.16000 Eigenvalues --- 0.16014 0.16065 0.18429 0.18606 0.19569 Eigenvalues --- 0.21919 0.22006 0.22923 0.24035 0.27777 Eigenvalues --- 0.29909 0.30716 0.30883 0.31367 0.31730 Eigenvalues --- 0.32211 0.32280 0.32300 0.32302 0.32314 Eigenvalues --- 0.32426 0.32462 0.32747 0.32765 0.33354 Eigenvalues --- 0.33603 0.33911 0.34170 0.34222 0.34293 Eigenvalues --- 0.34638 0.35309 0.56567 0.57457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.99128682D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54218 -0.65540 0.00126 0.11197 Iteration 1 RMS(Cart)= 0.01522236 RMS(Int)= 0.00011615 Iteration 2 RMS(Cart)= 0.00015735 RMS(Int)= 0.00002291 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002291 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89157 0.00025 0.00022 -0.00015 0.00008 2.89165 R2 2.84378 0.00036 0.00096 -0.00039 0.00057 2.84435 R3 2.08026 -0.00003 -0.00023 0.00028 0.00005 2.08032 R4 2.07852 -0.00008 0.00043 -0.00027 0.00016 2.07867 R5 2.89702 -0.00007 -0.00076 0.00065 -0.00009 2.89693 R6 2.88413 0.00034 0.00063 0.00006 0.00069 2.88481 R7 2.85071 0.00066 0.00477 -0.00145 0.00332 2.85402 R8 2.89157 0.00025 0.00021 -0.00015 0.00007 2.89164 R9 2.88412 0.00034 0.00063 0.00007 0.00069 2.88482 R10 2.85072 0.00066 0.00478 -0.00147 0.00331 2.85403 R11 2.83776 0.00038 0.00104 -0.00002 0.00102 2.83878 R12 2.07845 -0.00007 -0.00078 0.00046 -0.00032 2.07814 R13 2.07987 -0.00022 0.00057 -0.00109 -0.00052 2.07935 R14 2.51700 -0.00017 0.00082 -0.00109 -0.00026 2.51673 R15 2.05654 -0.00007 -0.00018 0.00005 -0.00012 2.05641 R16 2.52450 -0.00028 -0.00006 -0.00089 -0.00096 2.52355 R17 2.05633 -0.00006 -0.00002 -0.00008 -0.00010 2.05623 R18 2.84377 0.00036 0.00097 -0.00038 0.00058 2.84435 R19 2.08026 -0.00003 -0.00022 0.00027 0.00006 2.08032 R20 2.07852 -0.00008 0.00042 -0.00027 0.00016 2.07867 R21 2.05634 -0.00006 -0.00003 -0.00008 -0.00010 2.05623 R22 2.83776 0.00039 0.00104 -0.00002 0.00102 2.83878 R23 2.05654 -0.00007 -0.00018 0.00005 -0.00013 2.05641 R24 2.07845 -0.00007 -0.00078 0.00046 -0.00032 2.07813 R25 2.07987 -0.00022 0.00057 -0.00109 -0.00052 2.07935 R26 3.37213 0.00097 -0.00029 0.00386 0.00356 3.37569 R27 2.05104 -0.00049 -0.00128 -0.00022 -0.00150 2.04953 A1 1.99847 0.00036 0.00234 0.00104 0.00347 2.00194 A2 1.89262 0.00007 0.00382 -0.00013 0.00369 1.89631 A3 1.90919 -0.00017 -0.00142 -0.00100 -0.00245 1.90674 A4 1.89733 -0.00024 -0.00275 -0.00010 -0.00291 1.89443 A5 1.92005 -0.00006 -0.00041 -0.00022 -0.00065 1.91940 A6 1.83918 0.00001 -0.00187 0.00037 -0.00150 1.83768 A7 2.07396 -0.00017 0.00072 -0.00088 -0.00012 2.07384 A8 1.98253 0.00029 0.00182 0.00032 0.00211 1.98464 A9 2.01955 -0.00063 -0.00453 0.00005 -0.00445 2.01510 A10 2.08488 -0.00012 0.00066 -0.00023 0.00042 2.08530 A11 2.08527 0.00037 -0.00104 0.00094 -0.00012 2.08515 A12 2.07395 -0.00017 0.00072 -0.00088 -0.00010 2.07385 A13 2.08490 -0.00013 0.00065 -0.00023 0.00040 2.08530 A14 1.98254 0.00029 0.00181 0.00032 0.00210 1.98464 A15 2.01956 -0.00063 -0.00452 0.00004 -0.00444 2.01512 A16 2.08524 0.00037 -0.00103 0.00095 -0.00011 2.08514 A17 2.02255 0.00026 0.00017 0.00041 0.00057 2.02312 A18 1.88826 -0.00006 -0.00029 0.00051 0.00025 1.88851 A19 1.90522 -0.00006 0.00035 0.00011 0.00045 1.90567 A20 1.89188 -0.00016 -0.00137 0.00006 -0.00130 1.89059 A21 1.91025 -0.00006 0.00177 -0.00201 -0.00022 1.91003 A22 1.83646 0.00005 -0.00082 0.00103 0.00020 1.83666 A23 2.17334 -0.00014 0.00025 0.00014 0.00037 2.17371 A24 2.02365 0.00010 -0.00099 0.00051 -0.00047 2.02318 A25 2.08620 0.00004 0.00074 -0.00065 0.00010 2.08629 A26 2.16012 -0.00018 0.00045 -0.00056 -0.00006 2.16006 A27 2.03811 0.00004 -0.00061 -0.00040 -0.00105 2.03706 A28 2.08478 0.00013 0.00013 0.00093 0.00102 2.08581 A29 1.99847 0.00036 0.00234 0.00104 0.00346 2.00193 A30 1.89260 0.00007 0.00382 -0.00012 0.00369 1.89630 A31 1.90920 -0.00017 -0.00142 -0.00100 -0.00245 1.90675 A32 1.89733 -0.00024 -0.00274 -0.00010 -0.00291 1.89442 A33 1.92005 -0.00006 -0.00041 -0.00022 -0.00065 1.91941 A34 1.83918 0.00001 -0.00187 0.00037 -0.00150 1.83768 A35 2.16011 -0.00018 0.00045 -0.00056 -0.00005 2.16006 A36 2.08479 0.00013 0.00012 0.00093 0.00102 2.08581 A37 2.03811 0.00004 -0.00061 -0.00040 -0.00105 2.03706 A38 2.17334 -0.00014 0.00025 0.00014 0.00038 2.17371 A39 2.08619 0.00004 0.00074 -0.00065 0.00010 2.08629 A40 2.02365 0.00010 -0.00100 0.00051 -0.00048 2.02318 A41 2.02255 0.00026 0.00017 0.00042 0.00057 2.02312 A42 1.88828 -0.00006 -0.00029 0.00050 0.00024 1.88851 A43 1.90521 -0.00006 0.00035 0.00011 0.00046 1.90567 A44 1.89190 -0.00016 -0.00137 0.00006 -0.00130 1.89060 A45 1.91024 -0.00006 0.00177 -0.00200 -0.00022 1.91002 A46 1.83646 0.00006 -0.00081 0.00103 0.00021 1.83666 A47 2.15065 -0.00010 -0.00136 -0.00314 -0.00454 2.14611 A48 2.03306 0.00072 0.00569 0.00366 0.00939 2.04244 A49 2.15066 -0.00010 -0.00137 -0.00314 -0.00455 2.14611 A50 2.03306 0.00072 0.00569 0.00367 0.00939 2.04245 A51 1.90782 -0.00062 -0.00424 -0.00087 -0.00510 1.90272 D1 -0.32358 0.00002 0.01169 -0.00131 0.01038 -0.31320 D2 -2.91580 0.00007 0.00584 0.00013 0.00597 -2.90983 D3 0.85882 -0.00011 0.01147 -0.00207 0.00940 0.86822 D4 1.79825 0.00000 0.01252 -0.00083 0.01172 1.80997 D5 -0.79397 0.00005 0.00667 0.00061 0.00730 -0.78667 D6 2.98065 -0.00012 0.01231 -0.00159 0.01074 2.99139 D7 -2.48767 -0.00003 0.01162 -0.00099 0.01064 -2.47703 D8 1.20330 0.00001 0.00577 0.00045 0.00622 1.20952 D9 -1.30527 -0.00016 0.01141 -0.00175 0.00965 -1.29561 D10 0.34168 -0.00002 -0.01245 0.00143 -0.01098 0.33069 D11 -2.82040 0.00000 -0.01499 -0.00018 -0.01515 -2.83555 D12 -1.77756 -0.00018 -0.01692 0.00097 -0.01593 -1.79349 D13 1.34355 -0.00015 -0.01946 -0.00065 -0.02010 1.32345 D14 2.49997 -0.00002 -0.01290 0.00070 -0.01218 2.48779 D15 -0.66211 0.00000 -0.01544 -0.00091 -0.01635 -0.67846 D16 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 D17 -2.55982 -0.00008 -0.00657 0.00139 -0.00517 -2.56499 D18 2.55976 0.00008 0.00656 -0.00137 0.00518 2.56494 D19 -0.00005 0.00000 0.00001 0.00001 0.00002 -0.00003 D20 2.65961 -0.00007 -0.01334 -0.00652 -0.01984 2.63977 D21 0.53178 0.00000 -0.01149 -0.00727 -0.01873 0.51305 D22 -1.45790 -0.00001 -0.01054 -0.00881 -0.01933 -1.47723 D23 0.07113 -0.00001 -0.01923 -0.00484 -0.02411 0.04703 D24 -2.05670 0.00006 -0.01738 -0.00560 -0.02300 -2.07970 D25 2.23681 0.00006 -0.01643 -0.00713 -0.02360 2.21321 D26 -1.14092 -0.00028 -0.02047 -0.00459 -0.02507 -1.16599 D27 3.01444 -0.00022 -0.01862 -0.00535 -0.02397 2.99047 D28 1.02476 -0.00022 -0.01767 -0.00688 -0.02457 1.00019 D29 2.40081 0.00011 -0.00093 0.00367 0.00272 2.40353 D30 -0.04569 0.00032 0.00034 0.00435 0.00468 -0.04101 D31 -0.06851 -0.00001 0.00409 0.00159 0.00565 -0.06286 D32 -2.51500 0.00020 0.00536 0.00228 0.00761 -2.50739 D33 0.32361 -0.00002 -0.01167 0.00129 -0.01038 0.31322 D34 -1.79821 0.00000 -0.01250 0.00082 -0.01172 -1.80992 D35 2.48771 0.00004 -0.01160 0.00098 -0.01064 2.47707 D36 2.91587 -0.00007 -0.00585 -0.00015 -0.00600 2.90987 D37 0.79405 -0.00005 -0.00668 -0.00063 -0.00733 0.78672 D38 -1.20322 -0.00002 -0.00578 -0.00047 -0.00625 -1.20947 D39 -0.85878 0.00011 -0.01146 0.00204 -0.00941 -0.86820 D40 -2.98060 0.00012 -0.01229 0.00156 -0.01075 -2.99135 D41 1.30532 0.00016 -0.01139 0.00172 -0.00967 1.29565 D42 -0.07105 0.00001 0.01922 0.00482 0.02408 -0.04698 D43 2.05681 -0.00006 0.01736 0.00557 0.02296 2.07977 D44 -2.23670 -0.00006 0.01643 0.00710 0.02356 -2.21313 D45 -2.65956 0.00007 0.01335 0.00649 0.01983 -2.63973 D46 -0.53169 0.00000 0.01149 0.00724 0.01871 -0.51298 D47 1.45799 0.00001 0.01056 0.00878 0.01931 1.47730 D48 1.14098 0.00028 0.02045 0.00457 0.02505 1.16603 D49 -3.01434 0.00022 0.01859 0.00532 0.02393 -2.99041 D50 -1.02466 0.00022 0.01766 0.00686 0.02453 -1.00013 D51 -2.40083 -0.00011 0.00094 -0.00365 -0.00270 -2.40353 D52 0.04567 -0.00032 -0.00035 -0.00432 -0.00466 0.04101 D53 0.06847 0.00001 -0.00406 -0.00159 -0.00562 0.06286 D54 2.51498 -0.00020 -0.00535 -0.00226 -0.00758 2.50739 D55 -0.07517 0.00001 0.02038 0.00510 0.02547 -0.04971 D56 3.06512 0.00011 0.02293 0.00603 0.02895 3.09407 D57 2.05073 -0.00001 0.01910 0.00610 0.02518 2.07591 D58 -1.09216 0.00009 0.02164 0.00703 0.02866 -1.06350 D59 -2.23824 -0.00006 0.01832 0.00630 0.02461 -2.21363 D60 0.90206 0.00004 0.02087 0.00723 0.02809 0.93015 D61 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 D62 3.14023 0.00010 0.00266 0.00095 0.00362 -3.13933 D63 -3.14022 -0.00010 -0.00260 -0.00097 -0.00359 3.13937 D64 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 D65 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D66 3.12060 0.00002 -0.00262 -0.00167 -0.00432 3.11629 D67 -3.12056 -0.00002 0.00260 0.00166 0.00428 -3.11628 D68 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 D69 -0.34172 0.00002 0.01246 -0.00141 0.01102 -0.33071 D70 2.82037 0.00000 0.01500 0.00019 0.01518 2.83554 D71 1.77750 0.00018 0.01693 -0.00094 0.01596 1.79346 D72 -1.34360 0.00015 0.01947 0.00066 0.02012 -1.32347 D73 -2.50003 0.00003 0.01291 -0.00068 0.01221 -2.48782 D74 0.66206 0.00000 0.01545 0.00092 0.01637 0.67844 D75 0.07511 -0.00001 -0.02041 -0.00508 -0.02547 0.04965 D76 -2.05082 0.00001 -0.01912 -0.00607 -0.02517 -2.07599 D77 2.23815 0.00006 -0.01835 -0.00626 -0.02460 2.21355 D78 -3.06514 -0.00011 -0.02296 -0.00601 -0.02896 -3.09410 D79 1.09211 -0.00009 -0.02167 -0.00700 -0.02866 1.06345 D80 -0.90211 -0.00004 -0.02090 -0.00720 -0.02809 -0.93020 Item Value Threshold Converged? Maximum Force 0.000970 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.056908 0.001800 NO RMS Displacement 0.015214 0.001200 NO Predicted change in Energy=-4.462369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968462 -1.684490 -0.482433 2 6 0 -0.638604 -0.384424 0.254122 3 6 0 0.437110 0.541081 -0.325826 4 6 0 -0.815669 -0.474485 1.767719 5 6 0 0.065544 0.425326 2.586535 6 6 0 -0.510738 -1.729013 -1.915622 7 6 0 1.142573 0.131746 -1.620525 8 6 0 0.426333 -0.922798 -2.420814 9 6 0 1.000081 1.229364 2.082703 10 6 0 1.314315 1.358122 0.619372 11 6 0 -1.026743 0.885620 -0.465112 12 17 0 -1.780175 2.278886 0.360814 13 1 0 -0.505058 -2.523343 0.059293 14 1 0 -2.051809 -1.867194 -0.428137 15 1 0 -0.628505 -1.513884 2.074253 16 1 0 -1.869465 -0.283804 2.020519 17 1 0 -0.092540 0.394896 3.662768 18 1 0 -0.967713 -2.484257 -2.551834 19 1 0 2.147964 -0.240813 -1.370977 20 1 0 1.309769 1.024923 -2.240404 21 1 0 0.721514 -1.030923 -3.462526 22 1 0 1.594867 1.846668 2.753046 23 1 0 2.360586 1.057921 0.462720 24 1 0 1.270878 2.418144 0.327444 25 1 0 -1.466454 0.779030 -1.450797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530193 0.000000 3 C 2.636917 1.532991 0.000000 4 C 2.559422 1.526578 2.642681 0.000000 5 C 3.865108 2.567425 2.938249 1.502218 0.000000 6 C 1.505166 2.555789 2.929026 3.903053 5.024211 7 C 3.008395 2.636916 1.530189 3.960104 4.352647 8 C 2.506582 2.929030 2.555784 4.391738 5.198188 9 C 4.352658 2.938249 2.567427 2.509834 1.331798 10 C 3.960119 2.642682 1.526579 3.035455 2.509835 11 C 2.570829 1.510285 1.510289 2.622969 3.273761 12 Cl 4.132589 2.899619 2.899619 3.238936 3.434560 13 H 1.100855 2.151921 3.229039 2.685706 3.925199 14 H 1.099986 2.158989 3.464820 2.879143 4.339019 15 H 2.584825 2.142115 3.334486 1.099702 2.122422 16 H 3.006409 2.155296 3.392058 1.100343 2.137172 17 H 4.719510 3.538982 4.026261 2.206796 1.088206 18 H 2.218569 3.520085 4.010151 4.766638 5.994675 19 H 3.547650 3.229014 2.151911 4.323093 4.521296 20 H 3.952432 3.464834 2.158991 4.778154 5.020653 21 H 3.487711 4.010156 3.520081 5.479782 6.256365 22 H 5.432132 4.026262 3.538984 3.488453 2.094461 23 H 4.415506 3.334518 2.142122 3.760304 3.190295 24 H 4.743643 3.392032 2.155294 3.846475 3.244634 25 H 2.693447 2.223895 2.223901 3.514778 4.332687 6 7 8 9 10 6 C 0.000000 7 C 2.506579 0.000000 8 C 1.335404 1.505166 0.000000 9 C 5.198189 3.865096 5.024207 0.000000 10 C 4.391744 2.559421 3.903055 1.502218 0.000000 11 C 3.034229 2.570844 3.034234 3.273764 2.622960 12 Cl 4.780887 4.132599 4.780890 3.434563 3.238909 13 H 2.128681 3.547671 3.095184 4.521332 4.323145 14 H 2.146301 3.952421 3.317203 5.020660 4.778152 15 H 3.997406 4.415450 4.654857 3.190263 3.760273 16 H 4.407718 4.743655 5.040282 3.244664 3.846504 17 H 5.983670 5.432121 6.246240 2.094460 3.488453 18 H 1.088111 3.487709 2.097305 6.256367 5.479788 19 H 3.095168 1.100856 2.128678 3.925170 2.685713 20 H 3.317211 1.099986 2.146305 4.339003 2.879125 21 H 2.097304 2.218571 1.088111 5.994669 4.766638 22 H 6.246241 4.719497 5.983664 1.088207 2.206796 23 H 4.654891 2.584815 3.997418 2.122430 1.099701 24 H 5.040278 3.006437 4.407728 2.137162 1.100343 25 H 2.723919 2.693475 2.723930 4.332691 3.514772 11 12 13 14 15 11 C 0.000000 12 Cl 1.786338 0.000000 13 H 3.488292 4.977774 0.000000 14 H 2.937706 4.229209 1.749445 0.000000 15 H 3.516331 4.318254 2.257058 2.900444 0.000000 16 H 2.873341 3.054500 3.274683 2.921692 1.748132 17 H 4.260626 4.159378 4.655247 5.068657 2.540488 18 H 3.964085 5.641910 2.652085 2.462950 4.738920 19 H 3.488295 4.977776 3.780759 4.601321 4.604248 20 H 2.937747 4.229245 4.601347 4.790497 5.368306 21 H 3.964093 5.641916 4.016840 4.195020 5.719416 22 H 4.260632 4.159386 5.546439 6.100077 4.086252 23 H 3.516327 4.318222 4.604359 5.368348 4.259799 24 H 2.873297 3.054412 5.257770 5.474968 4.703174 25 H 1.084566 2.372745 3.756370 2.896719 4.287842 16 17 18 19 20 16 H 0.000000 17 H 2.512982 0.000000 18 H 5.153791 6.904833 0.000000 19 H 5.257740 5.546402 4.016827 0.000000 20 H 5.475012 6.100069 4.195028 1.749445 0.000000 21 H 6.110249 7.312007 2.407287 2.652095 2.462951 22 H 4.132445 2.404699 7.312009 4.655219 5.068637 23 H 4.703222 4.086286 5.719452 2.257070 2.900376 24 H 4.475352 4.132412 6.110243 3.274747 2.921715 25 H 3.652679 5.308836 3.479953 3.756390 2.896784 21 22 23 24 25 21 H 0.000000 22 H 6.904825 0.000000 23 H 4.738922 2.540480 0.000000 24 H 5.153808 2.512986 1.748133 0.000000 25 H 3.479970 5.308844 4.287838 3.652645 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -1.592024 0.298886 -1.504199 2 6 0 -0.254610 0.206082 -0.766497 3 6 0 -0.254610 0.206092 0.766493 4 6 0 0.906934 0.851760 -1.517733 5 6 0 2.017860 1.396643 -0.665910 6 6 0 -2.796621 -0.039835 -0.667694 7 6 0 -1.592016 0.298931 1.504196 8 6 0 -2.796617 -0.039817 0.667710 9 6 0 2.017860 1.396655 0.665887 10 6 0 0.906952 0.851752 1.517721 11 6 0 -0.023522 -1.074557 0.000003 12 17 0 1.539907 -1.938670 0.000011 13 1 0 -1.710726 1.322914 -1.890408 14 1 0 -1.560137 -0.345328 -2.395233 15 1 0 0.506161 1.672735 -2.129881 16 1 0 1.318555 0.128599 -2.237705 17 1 0 2.866969 1.815478 -1.202365 18 1 0 -3.714430 -0.273038 -1.203630 19 1 0 -1.710708 1.322982 1.890351 20 1 0 -1.560131 -0.345235 2.395264 21 1 0 -3.714425 -0.273005 1.203656 22 1 0 2.866968 1.815504 1.202335 23 1 0 0.506198 1.672698 2.129917 24 1 0 1.318600 0.128559 2.237647 25 1 0 -0.828842 -1.801016 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2036762 0.7221896 0.6811805 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.6969145764 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.153352627 A.U. after 11 cycles Convg = 0.2655D-08 -V/T = 2.0064 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 -0.000031138 -0.000129256 -0.000091319 2 6 -0.000203714 0.000358282 0.000232849 3 6 -0.000184909 0.000378044 0.000223221 4 6 -0.000239542 -0.000241421 -0.000012908 5 6 0.000009422 0.000035112 0.000059079 6 6 -0.000010336 -0.000063335 -0.000050814 7 6 0.000061548 -0.000051267 -0.000140849 8 6 0.000026475 -0.000032057 -0.000071115 9 6 0.000001395 0.000029274 0.000063076 10 6 0.000193643 0.000131602 -0.000246423 11 6 0.000752815 -0.001288132 -0.000661271 12 17 -0.000186881 0.000454501 0.000378833 13 1 0.000062154 0.000084234 0.000031868 14 1 0.000046013 -0.000031472 0.000026205 15 1 -0.000031032 0.000047321 -0.000042026 16 1 0.000076030 0.000104573 -0.000006699 17 1 0.000011334 -0.000005350 -0.000012548 18 1 -0.000039110 0.000029766 0.000035902 19 1 -0.000053509 -0.000014894 0.000093635 20 1 0.000040850 -0.000035395 0.000028733 21 1 -0.000006796 0.000057753 0.000018746 22 1 -0.000002644 -0.000016479 -0.000005601 23 1 -0.000062727 0.000019322 -0.000024681 24 1 -0.000090344 -0.000039360 0.000083044 25 1 -0.000139000 0.000218634 0.000091064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288132 RMS 0.000229904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000611387 RMS 0.000076817 Search for a local minimum. Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -5.72D-05 DEPred=-4.46D-05 R= 1.28D+00 SS= 1.41D+00 RLast= 1.52D-01 DXNew= 2.1797D+00 4.5545D-01 Trust test= 1.28D+00 RLast= 1.52D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00193 0.00792 0.01071 0.01222 0.01547 Eigenvalues --- 0.01632 0.01837 0.01876 0.02003 0.02077 Eigenvalues --- 0.02749 0.02920 0.03199 0.03806 0.03939 Eigenvalues --- 0.04231 0.04522 0.05601 0.05863 0.05884 Eigenvalues --- 0.05890 0.07064 0.09833 0.09891 0.09896 Eigenvalues --- 0.10050 0.10080 0.10216 0.10331 0.10458 Eigenvalues --- 0.11476 0.11691 0.15679 0.15994 0.16000 Eigenvalues --- 0.16007 0.16031 0.18476 0.18650 0.19111 Eigenvalues --- 0.21931 0.22000 0.22399 0.24305 0.27357 Eigenvalues --- 0.29927 0.30728 0.31153 0.31348 0.31932 Eigenvalues --- 0.32275 0.32281 0.32300 0.32302 0.32314 Eigenvalues --- 0.32428 0.32462 0.32764 0.32924 0.33361 Eigenvalues --- 0.33604 0.34063 0.34170 0.34235 0.34293 Eigenvalues --- 0.35031 0.35613 0.56694 0.57460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.52036766D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53789 -0.69483 0.07814 0.22251 -0.14371 Iteration 1 RMS(Cart)= 0.00430450 RMS(Int)= 0.00001515 Iteration 2 RMS(Cart)= 0.00001506 RMS(Int)= 0.00001009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89165 0.00006 -0.00040 0.00059 0.00019 2.89184 R2 2.84435 0.00006 -0.00019 0.00027 0.00008 2.84443 R3 2.08032 -0.00003 0.00026 -0.00029 -0.00003 2.08028 R4 2.07867 -0.00004 -0.00009 0.00007 -0.00002 2.07865 R5 2.89693 0.00007 0.00033 0.00051 0.00082 2.89776 R6 2.88481 -0.00002 -0.00031 0.00017 -0.00014 2.88467 R7 2.85402 -0.00029 -0.00035 -0.00066 -0.00101 2.85302 R8 2.89164 0.00006 -0.00039 0.00059 0.00019 2.89183 R9 2.88482 -0.00002 -0.00031 0.00017 -0.00014 2.88468 R10 2.85403 -0.00029 -0.00036 -0.00066 -0.00101 2.85302 R11 2.83878 0.00009 0.00006 0.00042 0.00047 2.83925 R12 2.07814 -0.00006 0.00023 -0.00047 -0.00024 2.07789 R13 2.07935 -0.00006 -0.00057 0.00039 -0.00018 2.07917 R14 2.51673 0.00005 -0.00058 0.00077 0.00018 2.51691 R15 2.05641 -0.00001 -0.00004 0.00004 0.00000 2.05641 R16 2.52355 0.00010 -0.00038 0.00033 -0.00005 2.52349 R17 2.05623 -0.00002 -0.00011 0.00006 -0.00005 2.05618 R18 2.84435 0.00006 -0.00019 0.00027 0.00008 2.84443 R19 2.08032 -0.00003 0.00026 -0.00029 -0.00003 2.08028 R20 2.07867 -0.00004 -0.00009 0.00007 -0.00002 2.07865 R21 2.05623 -0.00003 -0.00011 0.00006 -0.00005 2.05618 R22 2.83878 0.00009 0.00006 0.00041 0.00047 2.83925 R23 2.05641 -0.00001 -0.00004 0.00004 0.00000 2.05641 R24 2.07813 -0.00006 0.00023 -0.00047 -0.00024 2.07789 R25 2.07935 -0.00006 -0.00057 0.00039 -0.00018 2.07917 R26 3.37569 0.00061 0.00256 0.00104 0.00360 3.37929 R27 2.04953 -0.00005 -0.00015 -0.00017 -0.00032 2.04921 A1 2.00194 -0.00001 0.00054 -0.00018 0.00036 2.00230 A2 1.89631 -0.00007 0.00033 -0.00056 -0.00024 1.89607 A3 1.90674 0.00002 -0.00070 0.00046 -0.00025 1.90650 A4 1.89443 0.00005 -0.00029 0.00019 -0.00008 1.89435 A5 1.91940 0.00000 0.00003 0.00014 0.00016 1.91956 A6 1.83768 0.00001 0.00006 -0.00005 0.00001 1.83769 A7 2.07384 0.00001 -0.00040 -0.00021 -0.00060 2.07324 A8 1.98464 -0.00003 0.00030 0.00002 0.00033 1.98497 A9 2.01510 -0.00003 -0.00076 0.00023 -0.00053 2.01457 A10 2.08530 0.00003 0.00006 0.00035 0.00040 2.08570 A11 2.08515 0.00009 0.00068 -0.00028 0.00041 2.08557 A12 2.07385 0.00001 -0.00039 -0.00021 -0.00060 2.07325 A13 2.08530 0.00003 0.00006 0.00035 0.00040 2.08570 A14 1.98464 -0.00003 0.00030 0.00002 0.00033 1.98496 A15 2.01512 -0.00003 -0.00076 0.00023 -0.00054 2.01459 A16 2.08514 0.00009 0.00068 -0.00028 0.00042 2.08556 A17 2.02312 -0.00004 -0.00002 -0.00047 -0.00050 2.02263 A18 1.88851 -0.00002 -0.00010 0.00012 0.00001 1.88851 A19 1.90567 0.00004 0.00037 0.00001 0.00038 1.90605 A20 1.89059 0.00004 -0.00041 0.00052 0.00011 1.89070 A21 1.91003 -0.00003 -0.00033 -0.00026 -0.00059 1.90944 A22 1.83666 0.00002 0.00056 0.00016 0.00072 1.83738 A23 2.17371 0.00001 0.00017 0.00026 0.00042 2.17414 A24 2.02318 0.00000 0.00001 -0.00032 -0.00031 2.02287 A25 2.08629 -0.00001 -0.00017 0.00006 -0.00011 2.08618 A26 2.16006 0.00000 -0.00032 -0.00013 -0.00044 2.15963 A27 2.03706 -0.00004 -0.00056 0.00018 -0.00038 2.03668 A28 2.08581 0.00004 0.00084 -0.00003 0.00081 2.08661 A29 2.00193 -0.00001 0.00053 -0.00018 0.00036 2.00230 A30 1.89630 -0.00007 0.00034 -0.00056 -0.00023 1.89607 A31 1.90675 0.00002 -0.00070 0.00046 -0.00025 1.90650 A32 1.89442 0.00005 -0.00029 0.00019 -0.00008 1.89435 A33 1.91941 0.00000 0.00002 0.00014 0.00015 1.91956 A34 1.83768 0.00001 0.00005 -0.00005 0.00001 1.83769 A35 2.16006 0.00000 -0.00032 -0.00013 -0.00044 2.15962 A36 2.08581 0.00004 0.00084 -0.00003 0.00081 2.08661 A37 2.03706 -0.00004 -0.00056 0.00018 -0.00038 2.03668 A38 2.17371 0.00001 0.00017 0.00026 0.00042 2.17414 A39 2.08629 -0.00001 -0.00017 0.00006 -0.00012 2.08618 A40 2.02318 0.00000 0.00001 -0.00032 -0.00031 2.02287 A41 2.02312 -0.00004 -0.00002 -0.00047 -0.00049 2.02263 A42 1.88851 -0.00002 -0.00010 0.00012 0.00000 1.88852 A43 1.90567 0.00004 0.00037 0.00000 0.00039 1.90605 A44 1.89060 0.00004 -0.00041 0.00051 0.00011 1.89071 A45 1.91002 -0.00003 -0.00033 -0.00025 -0.00059 1.90943 A46 1.83666 0.00002 0.00056 0.00016 0.00072 1.83738 A47 2.14611 -0.00017 -0.00219 -0.00068 -0.00288 2.14323 A48 2.04244 0.00013 0.00338 0.00077 0.00413 2.04657 A49 2.14611 -0.00017 -0.00219 -0.00068 -0.00288 2.14323 A50 2.04245 0.00013 0.00338 0.00076 0.00413 2.04657 A51 1.90272 -0.00001 -0.00147 -0.00028 -0.00173 1.90099 D1 -0.31320 0.00001 -0.00048 -0.00172 -0.00222 -0.31542 D2 -2.90983 -0.00001 -0.00048 -0.00213 -0.00260 -2.91243 D3 0.86822 -0.00008 -0.00109 -0.00197 -0.00305 0.86517 D4 1.80997 0.00002 -0.00021 -0.00202 -0.00226 1.80771 D5 -0.78667 0.00000 -0.00021 -0.00242 -0.00263 -0.78930 D6 2.99139 -0.00008 -0.00082 -0.00227 -0.00309 2.98830 D7 -2.47703 0.00001 -0.00034 -0.00214 -0.00250 -2.47953 D8 1.20952 -0.00001 -0.00034 -0.00254 -0.00288 1.20664 D9 -1.29561 -0.00009 -0.00095 -0.00239 -0.00333 -1.29895 D10 0.33069 -0.00002 0.00054 0.00184 0.00237 0.33306 D11 -2.83555 0.00000 -0.00081 0.00259 0.00178 -2.83377 D12 -1.79349 0.00004 -0.00005 0.00255 0.00249 -1.79100 D13 1.32345 0.00006 -0.00139 0.00330 0.00190 1.32535 D14 2.48779 0.00000 0.00001 0.00243 0.00244 2.49023 D15 -0.67846 0.00002 -0.00134 0.00318 0.00185 -0.67661 D16 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D17 -2.56499 -0.00001 -0.00003 -0.00030 -0.00034 -2.56532 D18 2.56494 0.00001 0.00004 0.00031 0.00035 2.56530 D19 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 D20 2.63977 -0.00001 -0.00503 -0.00299 -0.00803 2.63174 D21 0.51305 -0.00002 -0.00439 -0.00344 -0.00784 0.50521 D22 -1.47723 -0.00005 -0.00519 -0.00369 -0.00888 -1.48612 D23 0.04703 -0.00003 -0.00488 -0.00321 -0.00807 0.03896 D24 -2.07970 -0.00003 -0.00424 -0.00365 -0.00788 -2.08758 D25 2.21321 -0.00007 -0.00504 -0.00390 -0.00892 2.20428 D26 -1.16599 0.00001 -0.00500 -0.00294 -0.00793 -1.17392 D27 2.99047 0.00001 -0.00436 -0.00339 -0.00774 2.98273 D28 1.00019 -0.00003 -0.00515 -0.00364 -0.00878 0.99141 D29 2.40353 0.00007 0.00205 0.00081 0.00283 2.40636 D30 -0.04101 0.00015 0.00288 0.00119 0.00408 -0.03693 D31 -0.06286 0.00005 0.00157 0.00085 0.00241 -0.06045 D32 -2.50739 0.00012 0.00240 0.00122 0.00366 -2.50374 D33 0.31322 -0.00001 0.00048 0.00172 0.00221 0.31544 D34 -1.80992 -0.00002 0.00020 0.00201 0.00223 -1.80769 D35 2.47707 -0.00001 0.00033 0.00213 0.00248 2.47955 D36 2.90987 0.00001 0.00046 0.00212 0.00258 2.91245 D37 0.78672 0.00000 0.00019 0.00241 0.00260 0.78932 D38 -1.20947 0.00001 0.00032 0.00253 0.00285 -1.20662 D39 -0.86820 0.00008 0.00108 0.00197 0.00304 -0.86516 D40 -2.99135 0.00008 0.00080 0.00226 0.00306 -2.98828 D41 1.29565 0.00009 0.00093 0.00238 0.00331 1.29896 D42 -0.04698 0.00003 0.00486 0.00320 0.00804 -0.03893 D43 2.07977 0.00003 0.00422 0.00363 0.00784 2.08761 D44 -2.21313 0.00007 0.00501 0.00388 0.00888 -2.20425 D45 -2.63973 0.00001 0.00502 0.00299 0.00801 -2.63172 D46 -0.51298 0.00002 0.00438 0.00342 0.00781 -0.50518 D47 1.47730 0.00005 0.00517 0.00368 0.00885 1.48615 D48 1.16603 -0.00001 0.00499 0.00294 0.00791 1.17394 D49 -2.99041 -0.00001 0.00434 0.00337 0.00771 -2.98270 D50 -1.00013 0.00003 0.00514 0.00362 0.00875 -0.99138 D51 -2.40353 -0.00007 -0.00204 -0.00082 -0.00283 -2.40636 D52 0.04101 -0.00015 -0.00287 -0.00120 -0.00408 0.03693 D53 0.06286 -0.00005 -0.00156 -0.00085 -0.00241 0.06045 D54 2.50739 -0.00012 -0.00239 -0.00123 -0.00365 2.50374 D55 -0.04971 0.00003 0.00512 0.00339 0.00852 -0.04118 D56 3.09407 0.00002 0.00457 0.00317 0.00775 3.10182 D57 2.07591 0.00001 0.00464 0.00362 0.00828 2.08419 D58 -1.06350 0.00000 0.00410 0.00340 0.00750 -1.05600 D59 -2.21363 0.00003 0.00491 0.00395 0.00887 -2.20475 D60 0.93015 0.00003 0.00437 0.00373 0.00810 0.93825 D61 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D62 -3.13933 -0.00001 -0.00056 -0.00023 -0.00080 -3.14014 D63 3.13937 0.00001 0.00055 0.00022 0.00079 3.14016 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 D66 3.11629 0.00001 -0.00140 0.00078 -0.00062 3.11567 D67 -3.11628 -0.00001 0.00139 -0.00078 0.00061 -3.11567 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -0.33071 0.00002 -0.00053 -0.00183 -0.00236 -0.33306 D70 2.83554 0.00000 0.00081 -0.00259 -0.00178 2.83377 D71 1.79346 -0.00004 0.00007 -0.00254 -0.00246 1.79100 D72 -1.32347 -0.00006 0.00141 -0.00329 -0.00188 -1.32535 D73 -2.48782 0.00000 0.00000 -0.00241 -0.00241 -2.49023 D74 0.67844 -0.00001 0.00135 -0.00317 -0.00183 0.67660 D75 0.04965 -0.00003 -0.00510 -0.00338 -0.00850 0.04115 D76 -2.07599 0.00000 -0.00462 -0.00361 -0.00824 -2.08423 D77 2.21355 -0.00003 -0.00489 -0.00394 -0.00884 2.20471 D78 -3.09410 -0.00002 -0.00456 -0.00317 -0.00773 -3.10183 D79 1.06345 0.00000 -0.00408 -0.00339 -0.00748 1.05597 D80 -0.93020 -0.00003 -0.00435 -0.00372 -0.00807 -0.93827 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.020442 0.001800 NO RMS Displacement 0.004305 0.001200 NO Predicted change in Energy=-5.310722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966954 -1.685034 -0.481929 2 6 0 -0.639426 -0.383906 0.254000 3 6 0 0.436591 0.541865 -0.326114 4 6 0 -0.818863 -0.472191 1.767347 5 6 0 0.068282 0.421977 2.586400 6 6 0 -0.510035 -1.729674 -1.915415 7 6 0 1.143318 0.130561 -1.619621 8 6 0 0.427014 -0.923477 -2.420597 9 6 0 1.002884 1.226075 2.082531 10 6 0 1.312132 1.361270 0.618462 11 6 0 -1.026987 0.884260 -0.467738 12 17 0 -1.780135 2.278698 0.360592 13 1 0 -0.501417 -2.522521 0.060046 14 1 0 -2.049874 -1.869897 -0.426638 15 1 0 -0.639323 -1.512638 2.074428 16 1 0 -1.871200 -0.273095 2.019329 17 1 0 -0.086016 0.387595 3.663064 18 1 0 -0.967384 -2.485273 -2.550895 19 1 0 2.147727 -0.243301 -1.368158 20 1 0 1.312849 1.023250 -2.239551 21 1 0 0.722874 -1.031048 -3.462147 22 1 0 1.601300 1.839299 2.753387 23 1 0 2.359457 1.067463 0.457688 24 1 0 1.261184 2.421960 0.330561 25 1 0 -1.468399 0.780082 -1.452734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530294 0.000000 3 C 2.636911 1.533427 0.000000 4 C 2.559719 1.526503 2.643304 0.000000 5 C 3.863399 2.567175 2.938157 1.502468 0.000000 6 C 1.505207 2.556207 2.929483 3.903764 5.022986 7 C 3.007321 2.636913 1.530292 3.960431 4.351005 8 C 2.506303 2.929488 2.556204 4.392578 5.197014 9 C 4.351008 2.938154 2.567178 2.510420 1.331893 10 C 3.960437 2.643303 1.526505 3.036882 2.510421 11 C 2.570034 1.509752 1.509752 2.622761 3.277358 12 Cl 4.133071 2.898627 2.898626 3.235799 3.437773 13 H 1.100838 2.151822 3.227916 2.686913 3.921363 14 H 1.099977 2.158889 3.465432 2.877940 4.337934 15 H 2.583026 2.141961 3.337840 1.099574 2.122629 16 H 3.011233 2.155442 3.389862 1.100248 2.136886 17 H 4.717288 3.538812 4.026221 2.206816 1.088207 18 H 2.218333 3.520047 4.010531 4.766736 5.993038 19 H 3.544748 3.227908 2.151819 4.322550 4.517213 20 H 3.952409 3.465438 2.158888 4.778679 5.019988 21 H 3.487825 4.010536 3.520045 5.480591 6.254974 22 H 5.429928 4.026218 3.538815 3.488904 2.094477 23 H 4.418612 3.337853 2.141965 3.766625 3.193361 24 H 4.742588 3.389847 2.155443 3.842793 3.242185 25 H 2.696425 2.225983 2.225984 3.515538 4.336385 6 7 8 9 10 6 C 0.000000 7 C 2.506301 0.000000 8 C 1.335375 1.505208 0.000000 9 C 5.197013 3.863393 5.022984 0.000000 10 C 4.392580 2.559718 3.903765 1.502468 0.000000 11 C 3.032434 2.570043 3.032439 3.277359 2.622755 12 Cl 4.781256 4.133076 4.781259 3.437773 3.235782 13 H 2.128643 3.544753 3.093948 4.517227 4.322570 14 H 2.146444 3.952407 3.317614 5.019991 4.778677 15 H 3.997833 4.418587 4.657192 3.193345 3.766611 16 H 4.410963 4.742595 5.041599 3.242200 3.842808 17 H 5.981809 5.429925 6.244441 2.094477 3.488905 18 H 1.088086 3.487824 2.097744 6.254974 5.480593 19 H 3.093945 1.100838 2.128644 3.921350 2.686917 20 H 3.317614 1.099976 2.146445 4.337927 2.877933 21 H 2.097743 2.218335 1.088086 5.993035 4.766737 22 H 6.244439 4.717280 5.981805 1.088206 2.206816 23 H 4.657208 2.583020 3.997838 2.122632 1.099574 24 H 5.041597 3.011248 4.410970 2.136881 1.100248 25 H 2.726061 2.696441 2.726070 4.336386 3.515534 11 12 13 14 15 11 C 0.000000 12 Cl 1.788245 0.000000 13 H 3.487253 4.977665 0.000000 14 H 2.938259 4.231233 1.749428 0.000000 15 H 3.515396 4.314269 2.257569 2.893548 0.000000 16 H 2.870133 3.044888 3.282531 2.926509 1.748435 17 H 4.265632 4.165648 4.650061 5.067412 2.537872 18 H 3.961924 5.642051 2.652456 2.462304 4.737854 19 H 3.487257 4.977666 3.775258 4.599145 4.607631 20 H 2.938277 4.231246 4.599151 4.792167 5.371417 21 H 3.961932 5.642057 4.016120 4.195965 5.721991 22 H 4.265635 4.165651 5.540846 6.099325 4.088625 23 H 3.515392 4.314249 4.607679 5.371436 4.273576 24 H 2.870110 3.044840 5.256218 5.473253 4.704685 25 H 1.084396 2.373011 3.759088 2.900582 4.287750 16 17 18 19 20 16 H 0.000000 17 H 2.515006 0.000000 18 H 5.157282 6.902424 0.000000 19 H 5.256208 5.540833 4.016120 0.000000 20 H 5.473274 6.099323 4.195966 1.749429 0.000000 21 H 6.111488 7.309958 2.408760 2.652460 2.462306 22 H 4.130291 2.404577 7.309956 4.650047 5.067403 23 H 4.704708 4.088642 5.722008 2.257575 2.893517 24 H 4.463976 4.130274 6.111484 3.282563 2.926523 25 H 3.650568 5.313794 3.481309 3.759100 2.900611 21 22 23 24 25 21 H 0.000000 22 H 6.902419 0.000000 23 H 4.737854 2.537867 0.000000 24 H 5.157294 2.515007 1.748436 0.000000 25 H 3.481322 5.313798 4.287748 3.650552 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -1.591811 0.300183 -1.503658 2 6 0 -0.254030 0.205021 -0.766713 3 6 0 -0.254032 0.205008 0.766714 4 6 0 0.908531 0.848119 -1.518436 5 6 0 2.015637 1.400364 -0.665938 6 6 0 -2.796603 -0.039335 -0.667684 7 6 0 -1.591808 0.300174 1.503663 8 6 0 -2.796603 -0.039337 0.667691 9 6 0 2.015636 1.400356 0.665955 10 6 0 0.908539 0.848082 1.518446 11 6 0 -0.025969 -1.075411 -0.000010 12 17 0 1.540145 -1.938608 -0.000013 13 1 0 -1.709803 1.325117 -1.887627 14 1 0 -1.560402 -0.342112 -2.396081 15 1 0 0.508165 1.664479 -2.136763 16 1 0 1.324527 0.121265 -2.232002 17 1 0 2.862312 1.824245 -1.202277 18 1 0 -3.713985 -0.272365 -1.204377 19 1 0 -1.709794 1.325110 1.887631 20 1 0 -1.560400 -0.342121 2.396086 21 1 0 -3.713985 -0.272368 1.204382 22 1 0 2.862309 1.824233 1.202300 23 1 0 0.508183 1.664415 2.136813 24 1 0 1.324550 0.121199 2.231974 25 1 0 -0.829051 -1.804092 -0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2032079 0.7223454 0.6812072 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.6798888888 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.153363959 A.U. after 9 cycles Convg = 0.3931D-08 -V/T = 2.0064 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 -0.000024071 -0.000146078 -0.000018611 2 6 -0.000096350 0.000210208 -0.000058848 3 6 -0.000210451 0.000112964 0.000005325 4 6 -0.000054065 -0.000084619 0.000023095 5 6 0.000020833 0.000033848 -0.000033229 6 6 -0.000024895 -0.000076313 0.000025173 7 6 0.000113526 -0.000028453 -0.000093416 8 6 0.000077368 0.000012041 -0.000029922 9 6 -0.000046324 -0.000023227 0.000002586 10 6 0.000082837 0.000032933 -0.000050893 11 6 0.000277245 -0.000309620 0.000019847 12 17 -0.000048140 0.000118598 0.000100052 13 1 0.000060912 0.000064024 0.000039629 14 1 0.000042453 -0.000030889 0.000009971 15 1 -0.000041677 0.000018905 -0.000013497 16 1 0.000025522 0.000059908 -0.000004825 17 1 0.000013505 0.000004327 -0.000006044 18 1 -0.000015968 0.000049868 -0.000024492 19 1 -0.000032342 -0.000015947 0.000089807 20 1 0.000032105 -0.000039638 0.000015390 21 1 -0.000055471 0.000016030 -0.000003300 22 1 -0.000006939 -0.000012707 0.000004875 23 1 -0.000023687 0.000034067 -0.000023132 24 1 -0.000052585 -0.000007607 0.000037254 25 1 -0.000013342 0.000007377 -0.000012797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309620 RMS 0.000076929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000162283 RMS 0.000033172 Search for a local minimum. Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.13D-05 DEPred=-5.31D-06 R= 2.13D+00 SS= 1.41D+00 RLast= 4.88D-02 DXNew= 2.1797D+00 1.4629D-01 Trust test= 2.13D+00 RLast= 4.88D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00170 0.00412 0.01071 0.01223 0.01551 Eigenvalues --- 0.01628 0.01836 0.01876 0.02003 0.02077 Eigenvalues --- 0.02711 0.02927 0.03199 0.03808 0.04024 Eigenvalues --- 0.04234 0.04523 0.05638 0.05829 0.05885 Eigenvalues --- 0.05891 0.07339 0.09836 0.09845 0.09899 Eigenvalues --- 0.10046 0.10069 0.10241 0.10331 0.10562 Eigenvalues --- 0.11474 0.11652 0.15443 0.15994 0.16000 Eigenvalues --- 0.16021 0.16249 0.18471 0.18655 0.19621 Eigenvalues --- 0.21933 0.21998 0.23026 0.24253 0.26340 Eigenvalues --- 0.29922 0.30495 0.30732 0.31383 0.31867 Eigenvalues --- 0.32229 0.32280 0.32299 0.32302 0.32314 Eigenvalues --- 0.32437 0.32462 0.32655 0.32761 0.33363 Eigenvalues --- 0.33603 0.33991 0.34170 0.34233 0.34293 Eigenvalues --- 0.34848 0.35107 0.56632 0.57545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.06137829D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.94954 -0.97545 -0.02853 0.08791 -0.03348 Iteration 1 RMS(Cart)= 0.00505221 RMS(Int)= 0.00001773 Iteration 2 RMS(Cart)= 0.00001780 RMS(Int)= 0.00001153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001153 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89184 0.00006 0.00016 0.00027 0.00043 2.89226 R2 2.84443 0.00002 -0.00005 0.00006 0.00001 2.84444 R3 2.08028 -0.00001 -0.00004 0.00004 0.00000 2.08029 R4 2.07865 -0.00003 -0.00005 -0.00006 -0.00011 2.07854 R5 2.89776 -0.00001 0.00090 -0.00031 0.00056 2.89832 R6 2.88467 -0.00001 -0.00013 0.00001 -0.00013 2.88455 R7 2.85302 -0.00015 -0.00149 0.00033 -0.00115 2.85186 R8 2.89183 0.00006 0.00016 0.00027 0.00043 2.89226 R9 2.88468 -0.00001 -0.00013 0.00001 -0.00013 2.88455 R10 2.85302 -0.00015 -0.00150 0.00034 -0.00116 2.85186 R11 2.83925 0.00000 0.00029 -0.00013 0.00016 2.83942 R12 2.07789 -0.00003 -0.00017 -0.00005 -0.00022 2.07767 R13 2.07917 -0.00002 -0.00018 0.00008 -0.00010 2.07907 R14 2.51691 -0.00004 0.00010 -0.00019 -0.00008 2.51683 R15 2.05641 -0.00001 0.00003 -0.00002 0.00001 2.05642 R16 2.52349 0.00006 -0.00004 0.00001 -0.00002 2.52347 R17 2.05618 -0.00001 -0.00002 -0.00002 -0.00004 2.05614 R18 2.84443 0.00002 -0.00005 0.00005 0.00001 2.84444 R19 2.08028 -0.00001 -0.00004 0.00004 0.00000 2.08028 R20 2.07865 -0.00003 -0.00005 -0.00006 -0.00011 2.07854 R21 2.05618 -0.00001 -0.00002 -0.00002 -0.00004 2.05614 R22 2.83925 0.00000 0.00029 -0.00013 0.00016 2.83942 R23 2.05641 -0.00001 0.00003 -0.00002 0.00001 2.05642 R24 2.07789 -0.00003 -0.00017 -0.00005 -0.00022 2.07767 R25 2.07917 -0.00002 -0.00018 0.00008 -0.00010 2.07907 R26 3.37929 0.00016 0.00315 -0.00026 0.00290 3.38219 R27 2.04921 0.00001 -0.00012 0.00004 -0.00009 2.04913 A1 2.00230 -0.00002 0.00009 -0.00013 -0.00009 2.00221 A2 1.89607 -0.00005 -0.00062 -0.00013 -0.00074 1.89533 A3 1.90650 0.00001 -0.00006 0.00006 0.00001 1.90651 A4 1.89435 0.00004 0.00026 0.00008 0.00035 1.89470 A5 1.91956 0.00000 0.00013 0.00005 0.00019 1.91975 A6 1.83769 0.00001 0.00021 0.00009 0.00030 1.83798 A7 2.07324 0.00001 -0.00053 -0.00030 -0.00084 2.07240 A8 1.98497 -0.00003 0.00010 -0.00022 -0.00009 1.98487 A9 2.01457 0.00007 0.00006 0.00071 0.00075 2.01533 A10 2.08570 0.00002 0.00031 0.00006 0.00035 2.08605 A11 2.08557 -0.00003 0.00035 -0.00014 0.00020 2.08577 A12 2.07325 0.00001 -0.00053 -0.00030 -0.00084 2.07240 A13 2.08570 0.00002 0.00031 0.00006 0.00035 2.08605 A14 1.98496 -0.00003 0.00010 -0.00022 -0.00009 1.98487 A15 2.01459 0.00007 0.00005 0.00071 0.00074 2.01533 A16 2.08556 -0.00003 0.00035 -0.00014 0.00021 2.08577 A17 2.02263 -0.00004 -0.00043 -0.00006 -0.00053 2.02210 A18 1.88851 0.00000 0.00014 0.00004 0.00020 1.88871 A19 1.90605 0.00002 0.00023 0.00000 0.00025 1.90630 A20 1.89070 0.00003 0.00032 0.00004 0.00038 1.89108 A21 1.90944 -0.00001 -0.00086 0.00009 -0.00076 1.90868 A22 1.83738 0.00000 0.00073 -0.00013 0.00060 1.83798 A23 2.17414 0.00002 0.00040 0.00008 0.00045 2.17459 A24 2.02287 0.00000 -0.00019 -0.00001 -0.00019 2.02268 A25 2.08618 -0.00002 -0.00021 -0.00006 -0.00026 2.08592 A26 2.15963 0.00000 -0.00033 -0.00034 -0.00070 2.15893 A27 2.03668 0.00003 -0.00030 0.00058 0.00029 2.03697 A28 2.08661 -0.00003 0.00062 -0.00022 0.00042 2.08703 A29 2.00230 -0.00002 0.00009 -0.00013 -0.00008 2.00221 A30 1.89607 -0.00005 -0.00061 -0.00013 -0.00074 1.89533 A31 1.90650 0.00001 -0.00007 0.00006 0.00001 1.90651 A32 1.89435 0.00004 0.00026 0.00008 0.00035 1.89470 A33 1.91956 0.00000 0.00013 0.00005 0.00019 1.91975 A34 1.83769 0.00001 0.00021 0.00009 0.00029 1.83798 A35 2.15962 0.00000 -0.00033 -0.00034 -0.00070 2.15893 A36 2.08661 -0.00003 0.00062 -0.00022 0.00042 2.08703 A37 2.03668 0.00003 -0.00030 0.00058 0.00029 2.03697 A38 2.17414 0.00002 0.00040 0.00008 0.00045 2.17459 A39 2.08618 -0.00002 -0.00021 -0.00006 -0.00026 2.08592 A40 2.02287 0.00000 -0.00019 -0.00001 -0.00019 2.02267 A41 2.02263 -0.00004 -0.00043 -0.00006 -0.00053 2.02210 A42 1.88852 0.00000 0.00014 0.00004 0.00019 1.88871 A43 1.90605 0.00002 0.00024 0.00000 0.00025 1.90630 A44 1.89071 0.00003 0.00032 0.00004 0.00037 1.89108 A45 1.90943 -0.00001 -0.00085 0.00009 -0.00075 1.90868 A46 1.83738 0.00000 0.00073 -0.00013 0.00060 1.83798 A47 2.14323 -0.00003 -0.00246 0.00001 -0.00244 2.14079 A48 2.04657 -0.00002 0.00289 0.00016 0.00306 2.04963 A49 2.14323 -0.00003 -0.00245 0.00001 -0.00244 2.14079 A50 2.04657 -0.00002 0.00289 0.00017 0.00306 2.04963 A51 1.90099 0.00003 -0.00086 -0.00011 -0.00097 1.90002 D1 -0.31542 -0.00001 -0.00274 -0.00252 -0.00525 -0.32067 D2 -2.91243 -0.00001 -0.00262 -0.00173 -0.00434 -2.91677 D3 0.86517 -0.00002 -0.00345 -0.00216 -0.00561 0.85956 D4 1.80771 -0.00001 -0.00281 -0.00260 -0.00542 1.80229 D5 -0.78930 0.00000 -0.00269 -0.00182 -0.00451 -0.79381 D6 2.98830 -0.00001 -0.00352 -0.00225 -0.00578 2.98252 D7 -2.47953 -0.00001 -0.00292 -0.00253 -0.00546 -2.48499 D8 1.20664 -0.00001 -0.00280 -0.00175 -0.00455 1.20209 D9 -1.29895 -0.00002 -0.00364 -0.00218 -0.00582 -1.30476 D10 0.33306 0.00001 0.00293 0.00264 0.00556 0.33863 D11 -2.83377 0.00002 0.00268 0.00343 0.00610 -2.82767 D12 -1.79100 0.00006 0.00349 0.00284 0.00632 -1.78468 D13 1.32535 0.00006 0.00324 0.00362 0.00686 1.33221 D14 2.49023 0.00002 0.00302 0.00266 0.00567 2.49590 D15 -0.67661 0.00002 0.00277 0.00345 0.00621 -0.67040 D16 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 D17 -2.56532 0.00002 0.00023 0.00093 0.00115 -2.56417 D18 2.56530 -0.00002 -0.00021 -0.00092 -0.00112 2.56418 D19 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D20 2.63174 -0.00003 -0.00639 -0.00318 -0.00957 2.62217 D21 0.50521 -0.00003 -0.00661 -0.00323 -0.00985 0.49536 D22 -1.48612 -0.00005 -0.00767 -0.00310 -0.01078 -1.49690 D23 0.03896 -0.00002 -0.00598 -0.00227 -0.00825 0.03071 D24 -2.08758 -0.00003 -0.00621 -0.00232 -0.00853 -2.09610 D25 2.20428 -0.00004 -0.00726 -0.00219 -0.00946 2.19483 D26 -1.17392 0.00002 -0.00564 -0.00240 -0.00803 -1.18195 D27 2.98273 0.00001 -0.00587 -0.00245 -0.00831 2.97442 D28 0.99141 0.00000 -0.00692 -0.00233 -0.00925 0.98216 D29 2.40636 0.00003 0.00256 0.00075 0.00332 2.40968 D30 -0.03693 0.00004 0.00343 0.00067 0.00412 -0.03281 D31 -0.06045 0.00002 0.00178 0.00030 0.00207 -0.05838 D32 -2.50374 0.00003 0.00265 0.00022 0.00286 -2.50087 D33 0.31544 0.00001 0.00272 0.00251 0.00523 0.32067 D34 -1.80769 0.00001 0.00279 0.00259 0.00539 -1.80230 D35 2.47955 0.00001 0.00290 0.00253 0.00543 2.48498 D36 2.91245 0.00001 0.00260 0.00173 0.00432 2.91677 D37 0.78932 0.00000 0.00266 0.00182 0.00448 0.79380 D38 -1.20662 0.00001 0.00277 0.00175 0.00452 -1.20210 D39 -0.86516 0.00002 0.00344 0.00216 0.00560 -0.85956 D40 -2.98828 0.00001 0.00350 0.00224 0.00575 -2.98253 D41 1.29896 0.00002 0.00361 0.00218 0.00579 1.30475 D42 -0.03893 0.00002 0.00596 0.00227 0.00822 -0.03071 D43 2.08761 0.00003 0.00618 0.00232 0.00849 2.09610 D44 -2.20425 0.00004 0.00723 0.00219 0.00942 -2.19483 D45 -2.63172 0.00003 0.00637 0.00317 0.00955 -2.62217 D46 -0.50518 0.00003 0.00659 0.00322 0.00981 -0.49536 D47 1.48615 0.00005 0.00764 0.00310 0.01075 1.49690 D48 1.17394 -0.00002 0.00562 0.00240 0.00801 1.18195 D49 -2.98270 -0.00001 0.00584 0.00245 0.00828 -2.97442 D50 -0.99138 0.00000 0.00690 0.00232 0.00921 -0.98216 D51 -2.40636 -0.00003 -0.00256 -0.00075 -0.00332 -2.40968 D52 0.03693 -0.00004 -0.00343 -0.00067 -0.00411 0.03282 D53 0.06045 -0.00002 -0.00178 -0.00030 -0.00207 0.05838 D54 2.50374 -0.00003 -0.00265 -0.00022 -0.00286 2.50088 D55 -0.04118 0.00002 0.00631 0.00240 0.00872 -0.03247 D56 3.10182 0.00001 0.00540 0.00236 0.00775 3.10957 D57 2.08419 0.00001 0.00645 0.00245 0.00890 2.09309 D58 -1.05600 0.00000 0.00553 0.00241 0.00794 -1.04806 D59 -2.20475 0.00002 0.00703 0.00237 0.00941 -2.19534 D60 0.93825 0.00002 0.00611 0.00233 0.00845 0.94669 D61 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D62 -3.14014 -0.00001 -0.00095 -0.00004 -0.00100 -3.14113 D63 3.14016 0.00001 0.00093 0.00004 0.00097 3.14113 D64 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D65 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 D66 3.11567 0.00001 -0.00027 0.00082 0.00055 3.11622 D67 -3.11567 -0.00001 0.00027 -0.00082 -0.00055 -3.11623 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -0.33306 -0.00001 -0.00292 -0.00264 -0.00555 -0.33862 D70 2.83377 -0.00002 -0.00268 -0.00342 -0.00610 2.82767 D71 1.79100 -0.00006 -0.00346 -0.00284 -0.00630 1.78470 D72 -1.32535 -0.00006 -0.00322 -0.00362 -0.00685 -1.33220 D73 -2.49023 -0.00002 -0.00299 -0.00267 -0.00566 -2.49588 D74 0.67660 -0.00002 -0.00275 -0.00345 -0.00620 0.67041 D75 0.04115 -0.00002 -0.00628 -0.00239 -0.00868 0.03247 D76 -2.08423 -0.00001 -0.00641 -0.00245 -0.00886 -2.09308 D77 2.20471 -0.00002 -0.00699 -0.00237 -0.00937 2.19535 D78 -3.10183 -0.00001 -0.00538 -0.00235 -0.00774 -3.10957 D79 1.05597 0.00000 -0.00551 -0.00241 -0.00791 1.04806 D80 -0.93827 -0.00002 -0.00609 -0.00233 -0.00842 -0.94669 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.022193 0.001800 NO RMS Displacement 0.005053 0.001200 NO Predicted change in Energy=-4.689200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964161 -1.686243 -0.480995 2 6 0 -0.640554 -0.383104 0.253579 3 6 0 0.435672 0.542848 -0.326645 4 6 0 -0.822284 -0.469597 1.766689 5 6 0 0.070893 0.418613 2.585827 6 6 0 -0.509989 -1.729706 -1.915393 7 6 0 1.144871 0.128305 -1.618033 8 6 0 0.427048 -0.923512 -2.420574 9 6 0 1.005463 1.222689 2.081974 10 6 0 1.309541 1.364558 0.617365 11 6 0 -1.027534 0.883278 -0.470322 12 17 0 -1.780533 2.278679 0.359833 13 1 0 -0.493527 -2.520885 0.060968 14 1 0 -2.046087 -1.875753 -0.423174 15 1 0 -0.651066 -1.511133 2.074416 16 1 0 -1.873033 -0.261517 2.017808 17 1 0 -0.079487 0.380341 3.662918 18 1 0 -0.969523 -2.483630 -2.551245 19 1 0 2.146953 -0.249091 -1.362590 20 1 0 1.319670 1.020053 -2.237753 21 1 0 0.721256 -1.028944 -3.462787 22 1 0 1.607458 1.831738 2.753439 23 1 0 2.358000 1.077771 0.452151 24 1 0 1.250584 2.425942 0.333784 25 1 0 -1.470031 0.780601 -1.454939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530520 0.000000 3 C 2.636703 1.533724 0.000000 4 C 2.559773 1.526436 2.643775 0.000000 5 C 3.860978 2.566765 2.937855 1.502554 0.000000 6 C 1.505211 2.556331 2.929658 3.904246 5.021322 7 C 3.005571 2.636706 1.530520 3.960244 4.348580 8 C 2.505831 2.929661 2.556330 4.393182 5.195401 9 C 4.348576 2.937852 2.566767 2.510757 1.331851 10 C 3.960241 2.643773 1.526438 3.038051 2.510758 11 C 2.570324 1.509142 1.509141 2.622330 3.280625 12 Cl 4.134496 2.897573 2.897572 3.232724 3.441318 13 H 1.100840 2.151470 3.224920 2.688000 3.915881 14 H 1.099918 2.159055 3.466709 2.875842 4.335874 15 H 2.580469 2.141963 3.341397 1.099458 2.122895 16 H 3.016605 2.155525 3.387268 1.100196 2.136368 17 H 4.714386 3.538536 4.025967 2.206769 1.088212 18 H 2.218511 3.519584 4.010360 4.766819 5.991242 19 H 3.538594 3.224928 2.151472 4.319419 4.510637 20 H 3.952989 3.466708 2.159053 4.779391 5.018774 21 H 3.487657 4.010363 3.519584 5.481131 6.253329 22 H 5.426876 4.025964 3.538537 3.489050 2.094290 23 H 4.421231 3.341394 2.141964 3.773137 3.196548 24 H 4.741205 3.387267 2.155526 3.838509 3.239249 25 H 2.699961 2.227392 2.227392 3.515887 4.339731 6 7 8 9 10 6 C 0.000000 7 C 2.505831 0.000000 8 C 1.335363 1.505211 0.000000 9 C 5.195399 3.860979 5.021323 0.000000 10 C 4.393179 2.559774 3.904246 1.502554 0.000000 11 C 3.030473 2.570324 3.030475 3.280624 2.622330 12 Cl 4.781013 4.134495 4.781015 3.441317 3.232723 13 H 2.128906 3.538587 3.091458 4.510630 4.319409 14 H 2.146543 3.952993 3.318549 5.018771 4.779391 15 H 3.998282 4.421236 4.659675 3.196549 3.773139 16 H 4.414016 4.741207 5.042603 3.239248 3.838508 17 H 5.979564 5.426879 6.242234 2.094290 3.489051 18 H 1.088063 3.487657 2.097964 6.253326 5.481129 19 H 3.091464 1.100839 2.128908 3.915885 2.688000 20 H 3.318545 1.099919 2.146542 4.335877 2.875845 21 H 2.097965 2.218511 1.088063 5.991243 4.766820 22 H 6.242232 4.714387 5.979564 1.088212 2.206768 23 H 4.659672 2.580470 3.998281 2.122894 1.099458 24 H 5.042601 3.016604 4.414017 2.136368 1.100196 25 H 2.726782 2.699963 2.726786 4.339731 3.515889 11 12 13 14 15 11 C 0.000000 12 Cl 1.789779 0.000000 13 H 3.486510 4.978104 0.000000 14 H 2.941415 4.235909 1.749580 0.000000 15 H 3.514345 4.310239 2.257962 2.883918 0.000000 16 H 2.866394 3.034804 3.291960 2.931569 1.748698 17 H 4.270294 4.172244 4.643553 5.064941 2.535294 18 H 3.958494 5.640186 2.655489 2.461136 4.737500 19 H 3.486512 4.978103 3.762937 4.594575 4.608109 20 H 2.941409 4.235900 4.594566 4.796531 5.374524 21 H 3.958497 5.640190 4.014776 4.196965 5.725067 22 H 4.270293 4.172241 5.532528 6.097930 4.091062 23 H 3.514345 4.310239 4.608096 5.374521 4.288198 24 H 2.866395 3.034804 5.252375 5.472258 4.706021 25 H 1.084351 2.373614 3.761827 2.907335 4.287085 16 17 18 19 20 16 H 0.000000 17 H 2.516978 0.000000 18 H 5.160461 6.900023 0.000000 19 H 5.252383 5.532535 4.014784 0.000000 20 H 5.472255 6.097933 4.196960 1.749581 0.000000 21 H 6.111971 7.307732 2.409512 2.655487 2.461137 22 H 4.127553 2.404056 7.307730 4.643554 5.064944 23 H 4.706019 4.091060 5.725065 2.257960 2.883928 24 H 4.451444 4.127554 6.111969 3.291955 2.931570 25 H 3.648067 5.318485 3.479597 3.761830 2.907330 21 22 23 24 25 21 H 0.000000 22 H 6.900024 0.000000 23 H 4.737501 2.535293 0.000000 24 H 5.160463 2.516976 1.748699 0.000000 25 H 3.479604 5.318485 4.287087 3.648071 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -1.591757 0.302895 -1.502782 2 6 0 -0.253455 0.203608 -0.766860 3 6 0 -0.253457 0.203591 0.766864 4 6 0 0.910045 0.844340 -1.519017 5 6 0 2.012928 1.404275 -0.665911 6 6 0 -2.796225 -0.039926 -0.667683 7 6 0 -1.591759 0.302861 1.502789 8 6 0 -2.796228 -0.039938 0.667680 9 6 0 2.012927 1.404260 0.665940 10 6 0 0.910043 0.844309 1.519034 11 6 0 -0.027909 -1.076462 -0.000012 12 17 0 1.540440 -1.938780 -0.000019 13 1 0 -1.708773 1.329913 -1.881450 14 1 0 -1.561070 -0.335053 -2.398272 15 1 0 0.510088 1.655595 -2.144084 16 1 0 1.330817 0.113620 -2.225720 17 1 0 2.857129 1.833377 -1.202008 18 1 0 -3.712630 -0.275786 -1.204761 19 1 0 -1.708774 1.329867 1.881488 20 1 0 -1.561072 -0.335115 2.398259 21 1 0 -3.712634 -0.275806 1.204751 22 1 0 2.857128 1.833350 1.202048 23 1 0 0.510086 1.655552 2.144115 24 1 0 1.330815 0.113576 2.225724 25 1 0 -0.829498 -1.806717 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026819 0.7226560 0.6812516 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.6934540882 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.153370244 A.U. after 9 cycles Convg = 0.3536D-08 -V/T = 2.0064 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 -0.000032377 -0.000061859 0.000024366 2 6 0.000079975 -0.000029851 -0.000167036 3 6 -0.000061238 -0.000151602 -0.000089011 4 6 0.000028891 0.000050176 0.000047788 5 6 -0.000026751 -0.000026431 -0.000001263 6 6 -0.000053782 -0.000080233 0.000036718 7 6 0.000064311 0.000021665 -0.000028547 8 6 0.000086617 0.000040909 -0.000038791 9 6 0.000021414 0.000015068 -0.000027163 10 6 -0.000016989 0.000010647 0.000072099 11 6 -0.000208893 0.000435351 0.000308119 12 17 0.000065999 -0.000167604 -0.000145091 13 1 0.000035535 0.000044886 0.000026574 14 1 0.000026651 -0.000032423 0.000006443 15 1 -0.000037789 0.000003410 0.000010303 16 1 -0.000011304 0.000004819 -0.000005434 17 1 0.000007838 0.000004088 0.000000502 18 1 0.000006979 0.000035808 -0.000037906 19 1 -0.000023331 -0.000005909 0.000058490 20 1 0.000031492 -0.000028520 0.000004002 21 1 -0.000050481 -0.000013409 -0.000007017 22 1 -0.000003093 -0.000005381 0.000006393 23 1 0.000002006 0.000037715 -0.000011243 24 1 -0.000007110 0.000008500 -0.000007720 25 1 0.000075429 -0.000109819 -0.000035574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435351 RMS 0.000084661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000222305 RMS 0.000029881 Search for a local minimum. Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -6.29D-06 DEPred=-4.69D-06 R= 1.34D+00 SS= 1.41D+00 RLast= 5.88D-02 DXNew= 2.1797D+00 1.7632D-01 Trust test= 1.34D+00 RLast= 5.88D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00138 0.00275 0.01071 0.01223 0.01533 Eigenvalues --- 0.01631 0.01836 0.01876 0.02003 0.02076 Eigenvalues --- 0.02730 0.02932 0.03201 0.03811 0.03997 Eigenvalues --- 0.04237 0.04524 0.05718 0.05822 0.05886 Eigenvalues --- 0.05892 0.08069 0.09712 0.09834 0.09897 Eigenvalues --- 0.10041 0.10071 0.10244 0.10326 0.10494 Eigenvalues --- 0.11471 0.11694 0.15569 0.15994 0.16000 Eigenvalues --- 0.16021 0.16408 0.18448 0.18650 0.19656 Eigenvalues --- 0.21933 0.21997 0.23218 0.24192 0.28330 Eigenvalues --- 0.29910 0.30281 0.30735 0.31475 0.31776 Eigenvalues --- 0.32273 0.32280 0.32302 0.32303 0.32314 Eigenvalues --- 0.32452 0.32462 0.32752 0.32906 0.33364 Eigenvalues --- 0.33566 0.33912 0.34170 0.34226 0.34293 Eigenvalues --- 0.34636 0.35018 0.56586 0.57554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.03251439D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.01927 -1.68061 0.63739 0.05463 -0.03068 Iteration 1 RMS(Cart)= 0.00355748 RMS(Int)= 0.00001041 Iteration 2 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000847 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000847 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89226 0.00003 0.00026 0.00000 0.00026 2.89252 R2 2.84444 0.00002 -0.00006 0.00017 0.00011 2.84455 R3 2.08029 -0.00001 0.00001 -0.00006 -0.00006 2.08023 R4 2.07854 -0.00002 -0.00007 -0.00005 -0.00012 2.07842 R5 2.89832 -0.00004 0.00006 -0.00028 -0.00024 2.89808 R6 2.88455 0.00005 -0.00001 0.00022 0.00020 2.88475 R7 2.85186 0.00004 -0.00042 0.00021 -0.00021 2.85166 R8 2.89226 0.00003 0.00026 0.00000 0.00026 2.89252 R9 2.88455 0.00005 -0.00001 0.00022 0.00020 2.88475 R10 2.85186 0.00004 -0.00042 0.00020 -0.00021 2.85165 R11 2.83942 -0.00001 -0.00018 0.00015 -0.00003 2.83939 R12 2.07767 0.00000 -0.00010 0.00000 -0.00010 2.07757 R13 2.07907 0.00001 0.00007 -0.00008 -0.00001 2.07906 R14 2.51683 0.00002 -0.00017 0.00022 0.00006 2.51689 R15 2.05642 0.00000 0.00001 0.00000 0.00001 2.05643 R16 2.52347 0.00005 0.00003 0.00015 0.00018 2.52365 R17 2.05614 -0.00001 0.00000 -0.00003 -0.00004 2.05610 R18 2.84444 0.00002 -0.00006 0.00017 0.00011 2.84455 R19 2.08028 -0.00001 0.00001 -0.00006 -0.00006 2.08023 R20 2.07854 -0.00002 -0.00007 -0.00006 -0.00012 2.07842 R21 2.05614 -0.00001 0.00000 -0.00004 -0.00004 2.05610 R22 2.83942 -0.00001 -0.00018 0.00015 -0.00003 2.83939 R23 2.05642 0.00000 0.00001 0.00000 0.00001 2.05643 R24 2.07767 0.00000 -0.00010 0.00000 -0.00010 2.07757 R25 2.07907 0.00001 0.00007 -0.00008 -0.00001 2.07906 R26 3.38219 -0.00022 0.00033 -0.00053 -0.00021 3.38199 R27 2.04913 0.00001 0.00015 -0.00017 -0.00001 2.04911 A1 2.00221 0.00001 -0.00032 -0.00010 -0.00044 2.00177 A2 1.89533 -0.00003 -0.00047 -0.00040 -0.00087 1.89445 A3 1.90651 0.00001 0.00015 0.00021 0.00037 1.90688 A4 1.89470 0.00002 0.00039 0.00011 0.00050 1.89520 A5 1.91975 -0.00001 0.00004 0.00018 0.00022 1.91997 A6 1.83798 0.00001 0.00026 0.00002 0.00027 1.83826 A7 2.07240 0.00000 -0.00032 -0.00013 -0.00046 2.07194 A8 1.98487 -0.00001 -0.00029 0.00023 -0.00004 1.98483 A9 2.01533 0.00005 0.00102 -0.00031 0.00071 2.01603 A10 2.08605 0.00000 0.00013 0.00004 0.00016 2.08621 A11 2.08577 -0.00005 -0.00023 -0.00007 -0.00031 2.08546 A12 2.07240 0.00000 -0.00032 -0.00013 -0.00046 2.07194 A13 2.08605 0.00000 0.00013 0.00004 0.00016 2.08621 A14 1.98487 -0.00001 -0.00029 0.00023 -0.00004 1.98483 A15 2.01533 0.00005 0.00101 -0.00031 0.00070 2.01603 A16 2.08577 -0.00005 -0.00022 -0.00007 -0.00030 2.08546 A17 2.02210 0.00000 -0.00018 0.00003 -0.00018 2.02192 A18 1.88871 0.00000 0.00025 -0.00008 0.00018 1.88889 A19 1.90630 0.00000 -0.00005 0.00010 0.00006 1.90636 A20 1.89108 0.00000 0.00029 -0.00002 0.00028 1.89136 A21 1.90868 0.00001 -0.00037 0.00007 -0.00029 1.90839 A22 1.83798 -0.00001 0.00008 -0.00012 -0.00004 1.83794 A23 2.17459 0.00000 0.00023 -0.00005 0.00016 2.17474 A24 2.02268 0.00001 -0.00006 0.00005 0.00000 2.02267 A25 2.08592 -0.00001 -0.00017 0.00000 -0.00016 2.08577 A26 2.15893 -0.00001 -0.00027 -0.00027 -0.00056 2.15837 A27 2.03697 0.00005 0.00048 0.00020 0.00069 2.03765 A28 2.08703 -0.00004 -0.00019 0.00007 -0.00012 2.08691 A29 2.00221 0.00001 -0.00032 -0.00010 -0.00044 2.00177 A30 1.89533 -0.00003 -0.00048 -0.00040 -0.00087 1.89446 A31 1.90651 0.00001 0.00016 0.00020 0.00037 1.90688 A32 1.89470 0.00002 0.00039 0.00011 0.00050 1.89520 A33 1.91975 -0.00001 0.00004 0.00018 0.00022 1.91997 A34 1.83798 0.00001 0.00026 0.00002 0.00027 1.83825 A35 2.15893 -0.00001 -0.00027 -0.00027 -0.00055 2.15837 A36 2.08703 -0.00004 -0.00019 0.00007 -0.00012 2.08691 A37 2.03697 0.00005 0.00048 0.00020 0.00068 2.03765 A38 2.17459 0.00000 0.00023 -0.00005 0.00016 2.17474 A39 2.08592 -0.00001 -0.00017 0.00000 -0.00016 2.08577 A40 2.02267 0.00001 -0.00006 0.00005 0.00000 2.02267 A41 2.02210 0.00000 -0.00018 0.00003 -0.00018 2.02192 A42 1.88871 0.00000 0.00025 -0.00008 0.00018 1.88889 A43 1.90630 0.00000 -0.00005 0.00010 0.00006 1.90636 A44 1.89108 0.00000 0.00029 -0.00002 0.00028 1.89136 A45 1.90868 0.00001 -0.00036 0.00007 -0.00028 1.90839 A46 1.83798 -0.00001 0.00008 -0.00012 -0.00004 1.83794 A47 2.14079 0.00007 -0.00055 0.00010 -0.00045 2.14035 A48 2.04963 -0.00008 0.00023 -0.00014 0.00010 2.04973 A49 2.14079 0.00007 -0.00054 0.00010 -0.00045 2.14035 A50 2.04963 -0.00008 0.00023 -0.00015 0.00010 2.04973 A51 1.90002 0.00002 0.00031 0.00014 0.00044 1.90046 D1 -0.32067 -0.00002 -0.00298 -0.00164 -0.00462 -0.32529 D2 -2.91677 -0.00001 -0.00217 -0.00192 -0.00409 -2.92086 D3 0.85956 0.00002 -0.00278 -0.00168 -0.00447 0.85509 D4 1.80229 -0.00002 -0.00306 -0.00187 -0.00493 1.79736 D5 -0.79381 -0.00001 -0.00225 -0.00215 -0.00439 -0.79820 D6 2.98252 0.00002 -0.00285 -0.00192 -0.00477 2.97775 D7 -2.48499 -0.00002 -0.00292 -0.00196 -0.00488 -2.48987 D8 1.20209 -0.00001 -0.00211 -0.00223 -0.00434 1.19775 D9 -1.30476 0.00002 -0.00272 -0.00200 -0.00473 -1.30949 D10 0.33863 0.00002 0.00316 0.00170 0.00485 0.34348 D11 -2.82767 0.00001 0.00402 0.00151 0.00553 -2.82214 D12 -1.78468 0.00004 0.00370 0.00221 0.00591 -1.77877 D13 1.33221 0.00004 0.00456 0.00203 0.00659 1.33880 D14 2.49590 0.00003 0.00316 0.00204 0.00519 2.50109 D15 -0.67040 0.00002 0.00402 0.00185 0.00586 -0.66453 D16 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D17 -2.56417 0.00001 0.00100 -0.00035 0.00065 -2.56353 D18 2.56418 -0.00001 -0.00099 0.00035 -0.00064 2.56354 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.62217 -0.00002 -0.00514 -0.00071 -0.00585 2.61632 D21 0.49536 -0.00002 -0.00560 -0.00064 -0.00624 0.48912 D22 -1.49690 -0.00001 -0.00581 -0.00051 -0.00632 -1.50322 D23 0.03071 -0.00001 -0.00417 -0.00093 -0.00510 0.02561 D24 -2.09610 -0.00001 -0.00463 -0.00086 -0.00549 -2.10159 D25 2.19483 0.00000 -0.00484 -0.00073 -0.00557 2.18926 D26 -1.18195 -0.00001 -0.00401 -0.00104 -0.00505 -1.18700 D27 2.97442 -0.00001 -0.00447 -0.00097 -0.00544 2.96898 D28 0.98216 0.00000 -0.00468 -0.00084 -0.00552 0.97664 D29 2.40968 -0.00003 0.00127 -0.00001 0.00127 2.41096 D30 -0.03281 -0.00005 0.00115 -0.00021 0.00094 -0.03187 D31 -0.05838 -0.00001 0.00061 0.00013 0.00074 -0.05764 D32 -2.50087 -0.00004 0.00049 -0.00007 0.00040 -2.50047 D33 0.32067 0.00002 0.00297 0.00164 0.00461 0.32528 D34 -1.80230 0.00002 0.00304 0.00188 0.00492 -1.79738 D35 2.48498 0.00002 0.00291 0.00196 0.00487 2.48986 D36 2.91677 0.00001 0.00217 0.00192 0.00408 2.92085 D37 0.79380 0.00001 0.00224 0.00215 0.00439 0.79819 D38 -1.20210 0.00001 0.00211 0.00224 0.00434 -1.19776 D39 -0.85956 -0.00002 0.00278 0.00168 0.00446 -0.85510 D40 -2.98253 -0.00002 0.00285 0.00192 0.00477 -2.97776 D41 1.30475 -0.00002 0.00272 0.00200 0.00472 1.30947 D42 -0.03071 0.00001 0.00416 0.00093 0.00509 -0.02562 D43 2.09610 0.00001 0.00462 0.00086 0.00548 2.10157 D44 -2.19483 0.00000 0.00482 0.00073 0.00556 -2.18927 D45 -2.62217 0.00002 0.00513 0.00071 0.00584 -2.61633 D46 -0.49536 0.00002 0.00558 0.00064 0.00623 -0.48914 D47 1.49690 0.00001 0.00579 0.00051 0.00631 1.50320 D48 1.18195 0.00001 0.00401 0.00104 0.00505 1.18700 D49 -2.97442 0.00001 0.00446 0.00097 0.00543 -2.96900 D50 -0.98216 0.00000 0.00467 0.00084 0.00551 -0.97666 D51 -2.40968 0.00003 -0.00127 0.00001 -0.00128 -2.41095 D52 0.03282 0.00005 -0.00114 0.00020 -0.00095 0.03187 D53 0.05838 0.00001 -0.00061 -0.00013 -0.00074 0.05764 D54 2.50088 0.00004 -0.00049 0.00006 -0.00041 2.50047 D55 -0.03247 0.00001 0.00441 0.00099 0.00539 -0.02707 D56 3.10957 0.00001 0.00390 0.00108 0.00499 3.11456 D57 2.09309 0.00001 0.00484 0.00089 0.00573 2.09881 D58 -1.04806 0.00001 0.00434 0.00098 0.00532 -1.04274 D59 -2.19534 0.00001 0.00491 0.00077 0.00568 -2.18966 D60 0.94669 0.00000 0.00440 0.00087 0.00528 0.95197 D61 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D62 -3.14113 0.00000 -0.00052 0.00010 -0.00042 -3.14155 D63 3.14113 0.00000 0.00051 -0.00010 0.00041 3.14155 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.11622 0.00000 0.00089 -0.00019 0.00071 3.11692 D67 -3.11623 0.00000 -0.00089 0.00019 -0.00070 -3.11693 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -0.33862 -0.00002 -0.00316 -0.00170 -0.00486 -0.34347 D70 2.82767 -0.00001 -0.00401 -0.00152 -0.00553 2.82214 D71 1.78470 -0.00004 -0.00370 -0.00221 -0.00591 1.77878 D72 -1.33220 -0.00004 -0.00455 -0.00203 -0.00659 -1.33879 D73 -2.49588 -0.00003 -0.00316 -0.00204 -0.00519 -2.50107 D74 0.67041 -0.00002 -0.00401 -0.00185 -0.00586 0.66454 D75 0.03247 -0.00001 -0.00439 -0.00099 -0.00538 0.02709 D76 -2.09308 -0.00001 -0.00483 -0.00089 -0.00571 -2.09880 D77 2.19535 -0.00001 -0.00489 -0.00077 -0.00567 2.18968 D78 -3.10957 -0.00001 -0.00389 -0.00109 -0.00498 -3.11455 D79 1.04806 -0.00001 -0.00433 -0.00099 -0.00531 1.04275 D80 -0.94669 0.00000 -0.00440 -0.00087 -0.00527 -0.95196 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.013755 0.001800 NO RMS Displacement 0.003558 0.001200 NO Predicted change in Energy=-1.010823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961969 -1.687286 -0.480218 2 6 0 -0.640916 -0.382758 0.253292 3 6 0 0.435220 0.543118 -0.326882 4 6 0 -0.824250 -0.467832 1.766398 5 6 0 0.072319 0.416821 2.585654 6 6 0 -0.510781 -1.729039 -1.915671 7 6 0 1.146197 0.126523 -1.616793 8 6 0 0.426320 -0.922784 -2.420889 9 6 0 1.006911 1.220916 2.081790 10 6 0 1.307863 1.366566 0.616921 11 6 0 -1.027924 0.882773 -0.471851 12 17 0 -1.781490 2.278264 0.357403 13 1 0 -0.486689 -2.519532 0.061316 14 1 0 -2.042971 -1.880827 -0.419776 15 1 0 -0.658345 -1.509968 2.074808 16 1 0 -1.874141 -0.254516 2.016696 17 1 0 -0.075679 0.376178 3.662994 18 1 0 -0.972573 -2.480741 -2.552482 19 1 0 2.146094 -0.254352 -1.358100 20 1 0 1.325812 1.017594 -2.235992 21 1 0 0.718099 -1.026136 -3.463971 22 1 0 1.611081 1.827420 2.753615 23 1 0 2.357111 1.084419 0.449103 24 1 0 1.244058 2.428267 0.335598 25 1 0 -1.469758 0.779210 -1.456665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530655 0.000000 3 C 2.636352 1.533596 0.000000 4 C 2.559945 1.526545 2.643881 0.000000 5 C 3.859609 2.566698 2.937773 1.502540 0.000000 6 C 1.505270 2.556132 2.929482 3.904682 5.020622 7 C 3.004341 2.636353 1.530656 3.960038 4.347188 8 C 2.505596 2.929482 2.556132 4.393663 5.194740 9 C 4.347184 2.937773 2.566698 2.510875 1.331882 10 C 3.960033 2.643880 1.526544 3.038457 2.510875 11 C 2.570919 1.509031 1.509031 2.622094 3.282679 12 Cl 4.135071 2.897030 2.897030 3.231504 3.444805 13 H 1.100810 2.150917 3.221868 2.689001 3.912408 14 H 1.099853 2.159395 3.467790 2.874229 4.334310 15 H 2.579106 2.142155 3.343525 1.099404 2.123052 16 H 3.019845 2.155662 3.385517 1.100192 2.136144 17 H 4.712707 3.538580 4.025916 2.206760 1.088218 18 H 2.219000 3.519076 4.009851 4.767235 5.990668 19 H 3.533274 3.221878 2.150920 4.316365 4.506019 20 H 3.953866 3.467786 2.159394 4.779998 5.018012 21 H 3.487482 4.009851 3.519077 5.481542 6.252768 22 H 5.425073 4.025915 3.538579 3.489071 2.094228 23 H 4.422926 3.343518 2.142153 3.777010 3.198563 24 H 4.740241 3.385522 2.155663 3.835685 3.237536 25 H 2.700908 2.227353 2.227351 3.515669 4.341620 6 7 8 9 10 6 C 0.000000 7 C 2.505597 0.000000 8 C 1.335459 1.505270 0.000000 9 C 5.194739 3.859613 5.020623 0.000000 10 C 4.393662 2.559945 3.904681 1.502540 0.000000 11 C 3.028798 2.570915 3.028797 3.282678 2.622095 12 Cl 4.779126 4.135068 4.779125 3.444804 3.231509 13 H 2.129304 3.533266 3.089422 4.506008 4.316349 14 H 2.146706 3.953871 3.319593 5.018009 4.779999 15 H 3.999212 4.422939 4.661821 3.198571 3.777017 16 H 4.415481 4.740239 5.042902 3.237529 3.835678 17 H 5.978525 5.425077 6.241229 2.094228 3.489071 18 H 1.088043 3.487482 2.097964 6.252767 5.481540 19 H 3.089429 1.100810 2.129305 3.912416 2.688999 20 H 3.319589 1.099853 2.146704 4.334314 2.874234 21 H 2.097964 2.218999 1.088042 5.990669 4.767235 22 H 6.241229 4.712710 5.978526 1.088218 2.206760 23 H 4.661814 2.579109 3.999208 2.123050 1.099404 24 H 5.042902 3.019839 4.415479 2.136147 1.100192 25 H 2.724268 2.700900 2.724266 4.341619 3.515669 11 12 13 14 15 11 C 0.000000 12 Cl 1.789670 0.000000 13 H 3.486098 4.978255 0.000000 14 H 2.944574 4.239153 1.749687 0.000000 15 H 3.513869 4.308322 2.258946 2.877095 0.000000 16 H 2.863979 3.029325 3.298307 2.934244 1.748627 17 H 4.273214 4.177877 4.639629 5.062936 2.533650 18 H 3.955416 5.636480 2.658858 2.460505 4.738455 19 H 3.486098 4.978254 3.751976 4.590657 4.607202 20 H 2.944562 4.239140 4.590647 4.800852 5.376658 21 H 3.955416 5.636480 4.013650 4.197753 5.727719 22 H 4.273212 4.177874 5.526763 6.097016 4.092583 23 H 3.513869 4.308328 4.607172 5.376649 4.297294 24 H 2.863988 3.029343 5.248945 5.472060 4.706770 25 H 1.084344 2.373854 3.761966 2.911960 4.286027 16 17 18 19 20 16 H 0.000000 17 H 2.518440 0.000000 18 H 5.162004 6.899171 0.000000 19 H 5.248955 5.526774 4.013657 0.000000 20 H 5.472048 6.097019 4.197748 1.749687 0.000000 21 H 6.111695 7.306860 2.409370 2.658855 2.460504 22 H 4.126049 2.403796 7.306859 4.639636 5.062942 23 H 4.706759 4.092575 5.727711 2.258942 2.877113 24 H 4.443712 4.126057 6.111695 3.298291 2.934238 25 H 3.646416 5.321353 3.474952 3.761961 2.911939 21 22 23 24 25 21 H 0.000000 22 H 6.899172 0.000000 23 H 4.738454 2.533651 0.000000 24 H 5.162001 2.518439 1.748627 0.000000 25 H 3.474949 5.321351 4.286027 3.646422 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -1.591445 0.306012 -1.502169 2 6 0 -0.252938 0.203373 -0.766797 3 6 0 -0.252939 0.203363 0.766799 4 6 0 0.911712 0.841953 -1.519222 5 6 0 2.012366 1.405939 -0.665930 6 6 0 -2.795526 -0.040027 -0.667732 7 6 0 -1.591447 0.305983 1.502173 8 6 0 -2.795527 -0.040037 0.667727 9 6 0 2.012365 1.405929 0.665951 10 6 0 0.911708 0.841937 1.519234 11 6 0 -0.029189 -1.076918 -0.000007 12 17 0 1.538348 -1.940483 -0.000013 13 1 0 -1.707539 1.334883 -1.875971 14 1 0 -1.561346 -0.327938 -2.400433 15 1 0 0.512613 1.650185 -2.148642 16 1 0 1.334741 0.108614 -2.221849 17 1 0 2.855219 1.837878 -1.201884 18 1 0 -3.711200 -0.278885 -1.204690 19 1 0 -1.707543 1.334844 1.876005 20 1 0 -1.561347 -0.327992 2.400419 21 1 0 -3.711202 -0.278904 1.204680 22 1 0 2.855219 1.837859 1.201912 23 1 0 0.512604 1.650169 2.148652 24 1 0 1.334730 0.108597 2.221863 25 1 0 -0.831702 -1.806147 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019186 0.7230635 0.6812826 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.7082029876 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=492628377. SCF Done: E(RB3LYP) = -887.153373226 A.U. after 7 cycles Convg = 0.7462D-08 -V/T = 2.0064 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 0.000003934 0.000014877 0.000016776 2 6 0.000060579 -0.000078888 -0.000069806 3 6 0.000031024 -0.000104684 -0.000053809 4 6 0.000032740 0.000055999 0.000005348 5 6 -0.000002397 -0.000014799 -0.000001676 6 6 0.000004430 -0.000033583 0.000012025 7 6 -0.000003915 0.000008624 0.000020902 8 6 0.000034820 -0.000007286 -0.000004363 9 6 0.000011721 -0.000002866 -0.000009123 10 6 -0.000043987 -0.000010225 0.000046622 11 6 -0.000259035 0.000416896 0.000185162 12 17 0.000058929 -0.000150857 -0.000131483 13 1 0.000021221 -0.000005143 0.000004488 14 1 0.000009756 -0.000014370 0.000009343 15 1 -0.000010742 -0.000006746 0.000015408 16 1 -0.000018612 -0.000002560 -0.000011256 17 1 -0.000002284 0.000005277 0.000000023 18 1 0.000003369 0.000008644 -0.000012588 19 1 0.000007085 -0.000017483 0.000012288 20 1 0.000017462 -0.000007923 0.000005291 21 1 -0.000014003 -0.000006250 -0.000003354 22 1 -0.000004360 0.000003310 0.000001271 23 1 0.000013788 0.000014453 0.000002187 24 1 -0.000004263 0.000009959 -0.000019001 25 1 0.000052739 -0.000074376 -0.000020675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416896 RMS 0.000070584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000199904 RMS 0.000024752 Search for a local minimum. Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -2.98D-06 DEPred=-1.01D-06 R= 2.95D+00 SS= 1.41D+00 RLast= 4.13D-02 DXNew= 2.1797D+00 1.2380D-01 Trust test= 2.95D+00 RLast= 4.13D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00111 0.00233 0.01071 0.01224 0.01524 Eigenvalues --- 0.01631 0.01836 0.01876 0.02003 0.02076 Eigenvalues --- 0.02741 0.02932 0.03202 0.03812 0.03930 Eigenvalues --- 0.04240 0.04523 0.05596 0.05835 0.05888 Eigenvalues --- 0.05893 0.06994 0.09661 0.09829 0.09894 Eigenvalues --- 0.10040 0.10071 0.10174 0.10322 0.10393 Eigenvalues --- 0.11469 0.11799 0.15722 0.15988 0.15995 Eigenvalues --- 0.16000 0.16030 0.18428 0.18646 0.19248 Eigenvalues --- 0.21933 0.21996 0.22432 0.24371 0.27392 Eigenvalues --- 0.29901 0.30737 0.31152 0.31382 0.31855 Eigenvalues --- 0.32280 0.32301 0.32302 0.32314 0.32325 Eigenvalues --- 0.32434 0.32462 0.32744 0.32845 0.33365 Eigenvalues --- 0.33561 0.33970 0.34170 0.34222 0.34293 Eigenvalues --- 0.34818 0.35094 0.56655 0.57566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.49008026D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76680 -0.65604 -0.52650 0.47466 -0.05892 Iteration 1 RMS(Cart)= 0.00222779 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89252 0.00000 0.00017 -0.00010 0.00007 2.89259 R2 2.84455 0.00000 0.00009 -0.00005 0.00004 2.84459 R3 2.08023 0.00001 -0.00003 0.00007 0.00004 2.08027 R4 2.07842 0.00000 -0.00009 0.00003 -0.00006 2.07836 R5 2.89808 -0.00004 -0.00047 -0.00007 -0.00054 2.89754 R6 2.88475 0.00001 0.00024 -0.00014 0.00011 2.88486 R7 2.85166 0.00009 0.00033 0.00016 0.00049 2.85214 R8 2.89252 0.00000 0.00017 -0.00010 0.00007 2.89259 R9 2.88475 0.00001 0.00024 -0.00013 0.00010 2.88486 R10 2.85165 0.00009 0.00033 0.00016 0.00049 2.85214 R11 2.83939 -0.00001 -0.00014 0.00003 -0.00011 2.83928 R12 2.07757 0.00001 -0.00002 0.00005 0.00003 2.07760 R13 2.07906 0.00001 0.00003 0.00003 0.00006 2.07912 R14 2.51689 0.00000 -0.00006 0.00007 0.00002 2.51691 R15 2.05643 0.00000 0.00000 0.00001 0.00001 2.05645 R16 2.52365 -0.00001 0.00010 -0.00002 0.00008 2.52373 R17 2.05610 0.00000 -0.00002 0.00001 -0.00001 2.05609 R18 2.84455 0.00000 0.00009 -0.00005 0.00004 2.84459 R19 2.08023 0.00001 -0.00003 0.00007 0.00004 2.08027 R20 2.07842 0.00000 -0.00009 0.00003 -0.00006 2.07836 R21 2.05610 0.00000 -0.00002 0.00001 -0.00001 2.05609 R22 2.83939 -0.00001 -0.00014 0.00003 -0.00011 2.83928 R23 2.05643 0.00000 0.00000 0.00001 0.00001 2.05645 R24 2.07757 0.00001 -0.00002 0.00005 0.00003 2.07760 R25 2.07906 0.00001 0.00003 0.00003 0.00006 2.07912 R26 3.38199 -0.00020 -0.00113 -0.00018 -0.00130 3.38068 R27 2.04911 0.00000 0.00002 -0.00003 0.00000 2.04911 A1 2.00177 0.00002 -0.00030 0.00006 -0.00024 2.00153 A2 1.89445 0.00000 -0.00044 0.00006 -0.00038 1.89408 A3 1.90688 -0.00001 0.00024 -0.00004 0.00020 1.90708 A4 1.89520 -0.00001 0.00028 -0.00019 0.00010 1.89529 A5 1.91997 0.00000 0.00009 0.00013 0.00022 1.92019 A6 1.83826 0.00000 0.00015 -0.00004 0.00012 1.83837 A7 2.07194 -0.00001 -0.00020 -0.00008 -0.00029 2.07166 A8 1.98483 0.00000 -0.00005 -0.00006 -0.00011 1.98473 A9 2.01603 0.00002 0.00058 0.00003 0.00061 2.01665 A10 2.08621 0.00000 0.00002 0.00004 0.00006 2.08627 A11 2.08546 -0.00003 -0.00039 0.00009 -0.00031 2.08515 A12 2.07194 -0.00001 -0.00020 -0.00008 -0.00029 2.07165 A13 2.08621 0.00000 0.00002 0.00004 0.00006 2.08627 A14 1.98483 0.00000 -0.00005 -0.00006 -0.00011 1.98473 A15 2.01603 0.00002 0.00058 0.00003 0.00061 2.01664 A16 2.08546 -0.00003 -0.00039 0.00009 -0.00031 2.08516 A17 2.02192 0.00001 0.00004 -0.00001 0.00002 2.02193 A18 1.88889 0.00001 0.00018 -0.00006 0.00012 1.88901 A19 1.90636 -0.00001 -0.00006 -0.00003 -0.00009 1.90627 A20 1.89136 -0.00001 0.00013 -0.00012 0.00002 1.89138 A21 1.90839 0.00001 -0.00007 0.00014 0.00007 1.90846 A22 1.83794 0.00000 -0.00025 0.00009 -0.00016 1.83778 A23 2.17474 -0.00001 0.00002 -0.00002 -0.00001 2.17474 A24 2.02267 0.00000 0.00008 -0.00005 0.00003 2.02271 A25 2.08577 0.00000 -0.00010 0.00007 -0.00002 2.08574 A26 2.15837 -0.00002 -0.00033 -0.00011 -0.00043 2.15794 A27 2.03765 0.00002 0.00066 -0.00015 0.00050 2.03816 A28 2.08691 -0.00001 -0.00032 0.00026 -0.00006 2.08685 A29 2.00177 0.00002 -0.00030 0.00006 -0.00024 2.00154 A30 1.89446 0.00000 -0.00044 0.00006 -0.00038 1.89408 A31 1.90688 -0.00001 0.00024 -0.00004 0.00021 1.90708 A32 1.89520 -0.00001 0.00028 -0.00019 0.00009 1.89529 A33 1.91997 0.00000 0.00009 0.00013 0.00022 1.92019 A34 1.83825 0.00000 0.00015 -0.00003 0.00012 1.83837 A35 2.15837 -0.00002 -0.00032 -0.00011 -0.00043 2.15794 A36 2.08691 -0.00001 -0.00032 0.00026 -0.00006 2.08685 A37 2.03765 0.00002 0.00065 -0.00015 0.00050 2.03816 A38 2.17474 -0.00001 0.00002 -0.00002 -0.00001 2.17474 A39 2.08577 0.00000 -0.00009 0.00007 -0.00002 2.08574 A40 2.02267 0.00000 0.00008 -0.00005 0.00003 2.02271 A41 2.02192 0.00001 0.00004 -0.00001 0.00002 2.02193 A42 1.88889 0.00001 0.00017 -0.00005 0.00012 1.88901 A43 1.90636 -0.00001 -0.00006 -0.00003 -0.00009 1.90627 A44 1.89136 -0.00001 0.00014 -0.00012 0.00002 1.89137 A45 1.90839 0.00001 -0.00007 0.00013 0.00007 1.90846 A46 1.83794 0.00000 -0.00025 0.00009 -0.00016 1.83778 A47 2.14035 0.00006 0.00032 -0.00005 0.00027 2.14062 A48 2.04973 -0.00005 -0.00075 0.00000 -0.00074 2.04899 A49 2.14035 0.00006 0.00032 -0.00005 0.00027 2.14062 A50 2.04973 -0.00005 -0.00075 0.00000 -0.00074 2.04899 A51 1.90046 0.00000 0.00065 0.00010 0.00075 1.90121 D1 -0.32529 -0.00002 -0.00259 -0.00041 -0.00300 -0.32830 D2 -2.92086 0.00000 -0.00218 -0.00026 -0.00244 -2.92330 D3 0.85509 0.00002 -0.00222 -0.00037 -0.00260 0.85250 D4 1.79736 -0.00002 -0.00275 -0.00057 -0.00332 1.79404 D5 -0.79820 0.00000 -0.00234 -0.00041 -0.00275 -0.80096 D6 2.97775 0.00002 -0.00238 -0.00053 -0.00291 2.97484 D7 -2.48987 -0.00002 -0.00268 -0.00060 -0.00328 -2.49315 D8 1.19775 -0.00001 -0.00227 -0.00044 -0.00271 1.19504 D9 -1.30949 0.00002 -0.00231 -0.00056 -0.00287 -1.31236 D10 0.34348 0.00002 0.00271 0.00043 0.00314 0.34662 D11 -2.82214 0.00001 0.00328 0.00042 0.00370 -2.81844 D12 -1.77877 0.00001 0.00326 0.00045 0.00371 -1.77506 D13 1.33880 0.00001 0.00384 0.00044 0.00428 1.34307 D14 2.50109 0.00002 0.00288 0.00053 0.00340 2.50449 D15 -0.66453 0.00001 0.00345 0.00052 0.00397 -0.66056 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D17 -2.56353 0.00001 0.00046 0.00020 0.00066 -2.56287 D18 2.56354 -0.00001 -0.00046 -0.00020 -0.00066 2.56288 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.61632 -0.00002 -0.00338 -0.00032 -0.00370 2.61262 D21 0.48912 -0.00001 -0.00372 -0.00011 -0.00383 0.48529 D22 -1.50322 0.00000 -0.00349 -0.00017 -0.00366 -1.50688 D23 0.02561 0.00000 -0.00289 -0.00012 -0.00301 0.02260 D24 -2.10159 0.00001 -0.00323 0.00009 -0.00314 -2.10473 D25 2.18926 0.00001 -0.00300 0.00003 -0.00297 2.18628 D26 -1.18700 -0.00002 -0.00294 -0.00023 -0.00317 -1.19017 D27 2.96898 -0.00001 -0.00328 -0.00001 -0.00330 2.96568 D28 0.97664 0.00000 -0.00305 -0.00008 -0.00313 0.97351 D29 2.41096 -0.00002 0.00033 0.00018 0.00051 2.41147 D30 -0.03187 -0.00004 -0.00024 0.00007 -0.00018 -0.03205 D31 -0.05764 -0.00001 0.00012 0.00012 0.00024 -0.05740 D32 -2.50047 -0.00003 -0.00045 0.00000 -0.00045 -2.50092 D33 0.32528 0.00002 0.00259 0.00042 0.00301 0.32829 D34 -1.79738 0.00002 0.00275 0.00058 0.00333 -1.79405 D35 2.48986 0.00002 0.00268 0.00060 0.00328 2.49314 D36 2.92085 0.00000 0.00218 0.00026 0.00244 2.92329 D37 0.79819 0.00000 0.00235 0.00041 0.00276 0.80095 D38 -1.19776 0.00001 0.00228 0.00044 0.00272 -1.19504 D39 -0.85510 -0.00002 0.00222 0.00037 0.00260 -0.85250 D40 -2.97776 -0.00002 0.00239 0.00053 0.00292 -2.97484 D41 1.30947 -0.00002 0.00232 0.00056 0.00288 1.31235 D42 -0.02562 0.00000 0.00289 0.00012 0.00301 -0.02261 D43 2.10157 -0.00001 0.00323 -0.00009 0.00314 2.10472 D44 -2.18927 -0.00001 0.00300 -0.00002 0.00298 -2.18629 D45 -2.61633 0.00002 0.00338 0.00032 0.00370 -2.61263 D46 -0.48914 0.00001 0.00372 0.00012 0.00383 -0.48530 D47 1.50320 0.00000 0.00349 0.00018 0.00367 1.50687 D48 1.18700 0.00002 0.00294 0.00023 0.00317 1.19017 D49 -2.96900 0.00001 0.00329 0.00002 0.00330 -2.96569 D50 -0.97666 0.00000 0.00305 0.00008 0.00314 -0.97352 D51 -2.41095 0.00002 -0.00033 -0.00019 -0.00052 -2.41147 D52 0.03187 0.00004 0.00024 -0.00006 0.00018 0.03205 D53 0.05764 0.00001 -0.00013 -0.00012 -0.00024 0.05740 D54 2.50047 0.00004 0.00044 0.00001 0.00045 2.50092 D55 -0.02707 0.00000 0.00306 0.00012 0.00318 -0.02389 D56 3.11456 0.00000 0.00317 -0.00019 0.00297 3.11753 D57 2.09881 0.00000 0.00342 -0.00005 0.00337 2.10218 D58 -1.04274 0.00001 0.00353 -0.00037 0.00316 -1.03958 D59 -2.18966 0.00000 0.00316 0.00006 0.00323 -2.18644 D60 0.95197 0.00000 0.00327 -0.00025 0.00302 0.95499 D61 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -3.14155 0.00000 0.00012 -0.00033 -0.00022 3.14142 D63 3.14155 0.00000 -0.00011 0.00033 0.00022 -3.14142 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.11692 0.00000 0.00061 -0.00002 0.00059 3.11751 D67 -3.11693 0.00000 -0.00060 0.00002 -0.00058 -3.11751 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -0.34347 -0.00002 -0.00271 -0.00043 -0.00314 -0.34662 D70 2.82214 -0.00001 -0.00328 -0.00042 -0.00370 2.81844 D71 1.77878 -0.00001 -0.00327 -0.00045 -0.00372 1.77506 D72 -1.33879 -0.00001 -0.00384 -0.00044 -0.00428 -1.34307 D73 -2.50107 -0.00002 -0.00288 -0.00053 -0.00341 -2.50449 D74 0.66454 -0.00001 -0.00346 -0.00052 -0.00398 0.66057 D75 0.02709 0.00000 -0.00306 -0.00013 -0.00319 0.02390 D76 -2.09880 0.00000 -0.00342 0.00005 -0.00337 -2.10217 D77 2.18968 0.00000 -0.00316 -0.00007 -0.00323 2.18645 D78 -3.11455 0.00000 -0.00317 0.00019 -0.00297 -3.11753 D79 1.04275 -0.00001 -0.00353 0.00037 -0.00316 1.03959 D80 -0.95196 0.00000 -0.00327 0.00025 -0.00302 -0.95498 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008507 0.001800 NO RMS Displacement 0.002228 0.001200 NO Predicted change in Energy=-6.280328D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960520 -1.687789 -0.479679 2 6 0 -0.641165 -0.382371 0.253069 3 6 0 0.434771 0.543332 -0.326996 4 6 0 -0.825311 -0.466673 1.766176 5 6 0 0.073249 0.415700 2.585602 6 6 0 -0.511288 -1.728564 -1.915797 7 6 0 1.146931 0.125405 -1.615868 8 6 0 0.425843 -0.922283 -2.421030 9 6 0 1.007848 1.219801 2.081735 10 6 0 1.306748 1.367679 0.616728 11 6 0 -1.028569 0.882967 -0.472737 12 17 0 -1.782629 2.278144 0.355105 13 1 0 -0.482187 -2.518594 0.061423 14 1 0 -2.040907 -1.883981 -0.417429 15 1 0 -0.662453 -1.509194 2.074960 16 1 0 -1.874783 -0.250534 2.015942 17 1 0 -0.073313 0.373511 3.663086 18 1 0 -0.974600 -2.478792 -2.553231 19 1 0 2.145422 -0.257869 -1.355202 20 1 0 1.329767 1.016062 -2.234661 21 1 0 0.716017 -1.024231 -3.464691 22 1 0 1.613429 1.824733 2.753719 23 1 0 2.356474 1.088184 0.447381 24 1 0 1.240271 2.429548 0.336538 25 1 0 -1.469447 0.778110 -1.457841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530694 0.000000 3 C 2.635916 1.533310 0.000000 4 C 2.559936 1.526600 2.643726 0.000000 5 C 3.858665 2.566713 2.937722 1.502482 0.000000 6 C 1.505292 2.555989 2.929305 3.904856 5.020173 7 C 3.003323 2.635915 1.530695 3.959611 4.346195 8 C 2.505364 2.929303 2.555990 4.393821 5.194313 9 C 4.346194 2.937724 2.566712 2.510826 1.331892 10 C 3.959608 2.643726 1.526600 3.038380 2.510826 11 C 2.571666 1.509290 1.509290 2.622131 3.284171 12 Cl 4.135378 2.896842 2.896843 3.231346 3.447912 13 H 1.100832 2.150686 3.219794 2.689665 3.910252 14 H 1.099819 2.159555 3.468286 2.873076 4.333173 15 H 2.578163 2.142305 3.344571 1.099419 2.123024 16 H 3.021540 2.155671 3.384320 1.100223 2.136167 17 H 4.711539 3.538648 4.025884 2.206735 1.088225 18 H 2.219347 3.518732 4.009449 4.767408 5.990298 19 H 3.529602 3.219798 2.150688 4.314146 4.503058 20 H 3.954262 3.468283 2.159555 4.780121 5.017390 21 H 3.487318 4.009447 3.518733 5.481654 6.252407 22 H 5.423826 4.025886 3.538648 3.489017 2.094228 23 H 4.423564 3.344567 2.142304 3.778963 3.199584 24 H 4.739426 3.384325 2.155671 3.833874 3.236635 25 H 2.701197 2.227101 2.227101 3.515491 4.342889 6 7 8 9 10 6 C 0.000000 7 C 2.505364 0.000000 8 C 1.335502 1.505292 0.000000 9 C 5.194313 3.858667 5.020174 0.000000 10 C 4.393820 2.559936 3.904855 1.502482 0.000000 11 C 3.028217 2.571663 3.028215 3.284171 2.622134 12 Cl 4.777762 4.135377 4.777761 3.447913 3.231353 13 H 2.129411 3.529598 3.087929 4.503051 4.314136 14 H 2.146857 3.954263 3.320262 5.017389 4.780122 15 H 3.999639 4.423573 4.662916 3.199589 3.778967 16 H 4.416136 4.739423 5.042901 3.236631 3.833869 17 H 5.977832 5.423828 6.240570 2.094228 3.489017 18 H 1.088036 3.487318 2.097960 6.252408 5.481654 19 H 3.087931 1.100832 2.129411 3.910258 2.689663 20 H 3.320261 1.099820 2.146856 4.333176 2.873079 21 H 2.097961 2.219346 1.088036 5.990299 4.767408 22 H 6.240570 4.711542 5.977833 1.088225 2.206735 23 H 4.662911 2.578165 3.999637 2.123023 1.099419 24 H 5.042902 3.021535 4.416134 2.136169 1.100223 25 H 2.722353 2.701191 2.722350 4.342889 3.515493 11 12 13 14 15 11 C 0.000000 12 Cl 1.788979 0.000000 13 H 3.486327 4.978564 0.000000 14 H 2.946843 4.241084 1.749755 0.000000 15 H 3.513863 4.307740 2.259583 2.872735 0.000000 16 H 2.862590 3.026728 3.302055 2.935480 1.748558 17 H 4.275171 4.182359 4.637179 5.061452 2.532550 18 H 3.953832 5.633805 2.660915 2.460175 4.738956 19 H 3.486326 4.978564 3.744600 4.587920 4.606081 20 H 2.946836 4.241079 4.587916 4.803543 5.377610 21 H 3.953830 5.633804 4.012767 4.198286 5.729145 22 H 4.275172 4.182361 5.523093 6.096303 4.093339 23 H 3.513865 4.307749 4.606062 5.377604 4.302244 24 H 2.862599 3.026746 5.246585 5.471848 4.707033 25 H 1.084343 2.373807 3.761795 2.914747 4.285287 16 17 18 19 20 16 H 0.000000 17 H 2.519486 0.000000 18 H 5.162635 6.898590 0.000000 19 H 5.246591 5.523101 4.012768 0.000000 20 H 5.471840 6.096304 4.198285 1.749755 0.000000 21 H 6.111317 7.306294 2.409293 2.660913 2.460174 22 H 4.125369 2.403767 7.306294 4.637184 5.061457 23 H 4.707025 4.093334 5.729140 2.259581 2.872748 24 H 4.439234 4.125374 6.111319 3.302043 2.935475 25 H 3.645487 5.323231 3.471622 3.761791 2.914734 21 22 23 24 25 21 H 0.000000 22 H 6.898592 0.000000 23 H 4.738956 2.532551 0.000000 24 H 5.162632 2.519486 1.748558 0.000000 25 H 3.471618 5.323231 4.285288 3.645493 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -1.591102 0.308080 -1.501663 2 6 0 -0.252521 0.203254 -0.766656 3 6 0 -0.252520 0.203264 0.766654 4 6 0 0.912752 0.840698 -1.519194 5 6 0 2.012056 1.407233 -0.665953 6 6 0 -2.794985 -0.040003 -0.667752 7 6 0 -1.591103 0.308092 1.501659 8 6 0 -2.794985 -0.039997 0.667750 9 6 0 2.012056 1.407242 0.665939 10 6 0 0.912748 0.840722 1.519186 11 6 0 -0.029540 -1.077552 0.000007 12 17 0 1.536624 -1.942178 0.000011 13 1 0 -1.706817 1.338161 -1.872304 14 1 0 -1.561305 -0.323204 -2.401772 15 1 0 0.514098 1.647201 -2.151136 16 1 0 1.336929 0.105865 -2.219612 17 1 0 2.854014 1.840948 -1.201893 18 1 0 -3.710156 -0.280893 -1.204647 19 1 0 -1.706821 1.338174 1.872296 20 1 0 -1.561306 -0.323188 2.401771 21 1 0 -3.710157 -0.280883 1.204646 22 1 0 2.854014 1.840963 1.201874 23 1 0 0.514090 1.647238 2.151108 24 1 0 1.336921 0.105904 2.219622 25 1 0 -0.833243 -1.805468 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011547 0.7234215 0.6812489 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.7117176791 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=492628377. SCF Done: E(RB3LYP) = -887.153374235 A.U. after 7 cycles Convg = 0.8456D-08 -V/T = 2.0064 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 0.000002511 0.000020263 0.000002561 2 6 0.000009438 -0.000025788 0.000011804 3 6 0.000027925 -0.000010015 0.000000839 4 6 -0.000009493 -0.000003740 -0.000008990 5 6 -0.000002492 0.000016384 0.000005404 6 6 0.000013901 0.000001796 -0.000016263 7 6 -0.000015591 0.000004705 0.000012635 8 6 -0.000009956 -0.000018768 -0.000003581 9 6 -0.000010968 0.000008891 0.000010035 10 6 -0.000001653 0.000003082 -0.000013051 11 6 -0.000049984 0.000057730 -0.000000868 12 17 0.000014640 -0.000029817 -0.000020484 13 1 0.000003811 -0.000004458 0.000002755 14 1 0.000004046 -0.000006160 0.000002199 15 1 -0.000001565 0.000005721 0.000003439 16 1 0.000000786 0.000004020 -0.000001034 17 1 -0.000005224 0.000006045 -0.000002328 18 1 0.000005224 -0.000010460 0.000010597 19 1 0.000005232 -0.000003213 0.000001999 20 1 0.000006481 -0.000004118 0.000000921 21 1 0.000014520 -0.000002423 0.000005608 22 1 -0.000006397 0.000004936 -0.000001696 23 1 -0.000003111 0.000004510 0.000004199 24 1 -0.000004045 -0.000000032 0.000001574 25 1 0.000011965 -0.000019093 -0.000008272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057730 RMS 0.000013376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000035450 RMS 0.000004885 Search for a local minimum. Step number 11 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.01D-06 DEPred=-6.28D-07 R= 1.61D+00 SS= 1.41D+00 RLast= 2.54D-02 DXNew= 2.1797D+00 7.6306D-02 Trust test= 1.61D+00 RLast= 2.54D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00111 0.00257 0.01071 0.01224 0.01539 Eigenvalues --- 0.01627 0.01836 0.01876 0.02003 0.02076 Eigenvalues --- 0.02743 0.02930 0.03203 0.03812 0.03870 Eigenvalues --- 0.04246 0.04520 0.05069 0.05830 0.05888 Eigenvalues --- 0.05894 0.06112 0.09716 0.09826 0.09890 Eigenvalues --- 0.10040 0.10052 0.10159 0.10320 0.10431 Eigenvalues --- 0.11469 0.11676 0.15343 0.15991 0.15995 Eigenvalues --- 0.16000 0.16060 0.18413 0.18641 0.18939 Eigenvalues --- 0.21595 0.21932 0.21995 0.24177 0.25810 Eigenvalues --- 0.29894 0.30703 0.30737 0.31322 0.31709 Eigenvalues --- 0.32237 0.32280 0.32302 0.32303 0.32314 Eigenvalues --- 0.32408 0.32462 0.32658 0.32739 0.33365 Eigenvalues --- 0.33556 0.33836 0.34170 0.34214 0.34293 Eigenvalues --- 0.34593 0.35005 0.56693 0.57577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.72224766D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07403 -0.02781 -0.14931 0.16704 -0.06394 Iteration 1 RMS(Cart)= 0.00010032 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89259 -0.00001 -0.00001 -0.00001 -0.00002 2.89257 R2 2.84459 0.00001 0.00001 0.00002 0.00003 2.84462 R3 2.08027 0.00000 0.00000 0.00001 0.00001 2.08028 R4 2.07836 0.00000 0.00000 -0.00001 -0.00001 2.07835 R5 2.89754 0.00000 -0.00006 0.00000 -0.00005 2.89748 R6 2.88486 0.00000 0.00002 -0.00001 0.00001 2.88486 R7 2.85214 0.00002 0.00008 0.00001 0.00009 2.85223 R8 2.89259 -0.00001 -0.00001 -0.00001 -0.00003 2.89257 R9 2.88486 0.00000 0.00002 -0.00001 0.00001 2.88486 R10 2.85214 0.00001 0.00008 0.00001 0.00009 2.85223 R11 2.83928 0.00001 0.00000 0.00002 0.00002 2.83930 R12 2.07760 0.00000 0.00000 -0.00001 0.00000 2.07760 R13 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R14 2.51691 -0.00001 0.00002 -0.00003 -0.00001 2.51690 R15 2.05645 0.00000 0.00000 -0.00001 -0.00001 2.05644 R16 2.52373 -0.00001 0.00001 -0.00003 -0.00001 2.52372 R17 2.05609 0.00000 0.00000 0.00000 0.00000 2.05609 R18 2.84459 0.00001 0.00001 0.00002 0.00003 2.84462 R19 2.08027 0.00000 0.00000 0.00001 0.00001 2.08028 R20 2.07836 0.00000 0.00000 -0.00001 -0.00001 2.07835 R21 2.05609 0.00000 0.00000 0.00000 0.00000 2.05609 R22 2.83928 0.00001 0.00000 0.00002 0.00002 2.83930 R23 2.05645 0.00000 0.00000 -0.00001 -0.00001 2.05644 R24 2.07760 0.00000 0.00000 -0.00001 0.00000 2.07760 R25 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R26 3.38068 -0.00004 -0.00017 -0.00004 -0.00022 3.38046 R27 2.04911 0.00000 -0.00001 0.00001 0.00000 2.04911 A1 2.00153 0.00001 -0.00001 0.00003 0.00003 2.00156 A2 1.89408 0.00000 -0.00001 0.00001 0.00000 1.89408 A3 1.90708 0.00000 0.00001 0.00000 0.00001 1.90710 A4 1.89529 0.00000 -0.00001 -0.00003 -0.00004 1.89526 A5 1.92019 0.00000 0.00002 0.00000 0.00001 1.92020 A6 1.83837 0.00000 -0.00001 -0.00002 -0.00002 1.83835 A7 2.07166 0.00000 0.00001 -0.00003 -0.00002 2.07163 A8 1.98473 0.00001 0.00002 0.00002 0.00005 1.98477 A9 2.01665 -0.00001 -0.00003 -0.00001 -0.00005 2.01660 A10 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A11 2.08515 0.00000 -0.00003 0.00000 -0.00003 2.08513 A12 2.07165 0.00000 0.00001 -0.00003 -0.00002 2.07163 A13 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A14 1.98473 0.00001 0.00002 0.00002 0.00005 1.98477 A15 2.01664 -0.00001 -0.00003 -0.00001 -0.00005 2.01660 A16 2.08516 0.00000 -0.00003 0.00000 -0.00003 2.08513 A17 2.02193 0.00000 0.00002 -0.00001 0.00001 2.02194 A18 1.88901 0.00000 0.00000 0.00002 0.00002 1.88903 A19 1.90627 0.00000 0.00000 0.00002 0.00001 1.90629 A20 1.89138 0.00000 -0.00002 0.00001 -0.00001 1.89137 A21 1.90846 0.00000 0.00003 -0.00006 -0.00003 1.90843 A22 1.83778 0.00000 -0.00003 0.00003 0.00000 1.83778 A23 2.17474 0.00000 -0.00001 0.00000 -0.00001 2.17473 A24 2.02271 0.00000 0.00000 0.00001 0.00001 2.02271 A25 2.08574 0.00000 0.00001 -0.00001 0.00000 2.08575 A26 2.15794 -0.00001 -0.00001 -0.00003 -0.00004 2.15790 A27 2.03816 -0.00001 0.00001 -0.00004 -0.00002 2.03813 A28 2.08685 0.00001 0.00000 0.00007 0.00007 2.08692 A29 2.00154 0.00001 -0.00001 0.00003 0.00003 2.00156 A30 1.89408 0.00000 -0.00001 0.00001 0.00000 1.89408 A31 1.90708 0.00000 0.00001 0.00000 0.00001 1.90710 A32 1.89529 0.00000 -0.00001 -0.00003 -0.00004 1.89525 A33 1.92019 0.00000 0.00002 0.00000 0.00001 1.92020 A34 1.83837 0.00000 -0.00001 -0.00002 -0.00002 1.83835 A35 2.15794 -0.00001 -0.00001 -0.00003 -0.00005 2.15790 A36 2.08685 0.00001 0.00000 0.00007 0.00007 2.08692 A37 2.03816 -0.00001 0.00001 -0.00004 -0.00002 2.03813 A38 2.17474 0.00000 -0.00001 0.00000 -0.00001 2.17472 A39 2.08574 0.00000 0.00001 -0.00001 0.00000 2.08575 A40 2.02271 0.00000 0.00000 0.00001 0.00001 2.02272 A41 2.02193 0.00000 0.00002 -0.00001 0.00001 2.02194 A42 1.88901 0.00000 0.00000 0.00002 0.00002 1.88903 A43 1.90627 0.00000 0.00000 0.00002 0.00001 1.90629 A44 1.89137 0.00000 -0.00002 0.00001 -0.00001 1.89137 A45 1.90846 0.00000 0.00003 -0.00006 -0.00003 1.90843 A46 1.83778 0.00000 -0.00003 0.00003 0.00000 1.83778 A47 2.14062 0.00000 0.00007 -0.00003 0.00004 2.14065 A48 2.04899 -0.00001 -0.00010 -0.00005 -0.00015 2.04884 A49 2.14062 0.00000 0.00007 -0.00003 0.00004 2.14065 A50 2.04899 -0.00001 -0.00010 -0.00005 -0.00015 2.04884 A51 1.90121 0.00001 0.00006 0.00009 0.00016 1.90137 D1 -0.32830 0.00000 -0.00004 -0.00009 -0.00013 -0.32843 D2 -2.92330 0.00000 -0.00009 -0.00009 -0.00017 -2.92347 D3 0.85250 0.00000 -0.00002 -0.00011 -0.00012 0.85237 D4 1.79404 0.00000 -0.00006 -0.00010 -0.00016 1.79389 D5 -0.80096 0.00000 -0.00011 -0.00009 -0.00020 -0.80116 D6 2.97484 0.00000 -0.00004 -0.00011 -0.00015 2.97469 D7 -2.49315 0.00000 -0.00007 -0.00011 -0.00018 -2.49333 D8 1.19504 0.00000 -0.00012 -0.00010 -0.00022 1.19481 D9 -1.31236 0.00000 -0.00004 -0.00012 -0.00017 -1.31252 D10 0.34662 0.00000 0.00003 0.00010 0.00013 0.34675 D11 -2.81844 0.00000 0.00001 0.00001 0.00003 -2.81841 D12 -1.77506 0.00000 0.00006 0.00008 0.00014 -1.77492 D13 1.34307 0.00000 0.00004 0.00000 0.00003 1.34311 D14 2.50449 0.00000 0.00006 0.00012 0.00018 2.50467 D15 -0.66056 0.00000 0.00004 0.00003 0.00008 -0.66049 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.56287 0.00000 -0.00006 0.00000 -0.00006 -2.56293 D18 2.56288 0.00000 0.00006 0.00000 0.00006 2.56293 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.61262 0.00000 -0.00007 0.00006 -0.00001 2.61261 D21 0.48529 0.00000 -0.00006 0.00004 -0.00002 0.48527 D22 -1.50688 0.00000 -0.00002 -0.00002 -0.00004 -1.50692 D23 0.02260 0.00000 -0.00012 0.00008 -0.00005 0.02255 D24 -2.10473 0.00000 -0.00011 0.00005 -0.00006 -2.10479 D25 2.18628 0.00000 -0.00007 0.00000 -0.00007 2.18621 D26 -1.19017 0.00000 -0.00015 0.00007 -0.00007 -1.19024 D27 2.96568 0.00000 -0.00013 0.00005 -0.00008 2.96560 D28 0.97351 0.00000 -0.00010 0.00000 -0.00010 0.97341 D29 2.41147 0.00000 -0.00006 0.00006 -0.00001 2.41146 D30 -0.03205 -0.00001 -0.00013 -0.00001 -0.00014 -0.03219 D31 -0.05740 0.00000 -0.00001 0.00003 0.00002 -0.05738 D32 -2.50092 -0.00001 -0.00008 -0.00003 -0.00011 -2.50103 D33 0.32829 0.00000 0.00004 0.00009 0.00013 0.32842 D34 -1.79405 0.00000 0.00006 0.00010 0.00016 -1.79389 D35 2.49314 0.00000 0.00007 0.00011 0.00018 2.49332 D36 2.92329 0.00000 0.00009 0.00009 0.00018 2.92347 D37 0.80095 0.00000 0.00011 0.00009 0.00020 0.80115 D38 -1.19504 0.00000 0.00012 0.00011 0.00022 -1.19482 D39 -0.85250 0.00000 0.00002 0.00011 0.00012 -0.85238 D40 -2.97484 0.00000 0.00004 0.00011 0.00015 -2.97469 D41 1.31235 0.00000 0.00005 0.00012 0.00017 1.31252 D42 -0.02261 0.00000 0.00013 -0.00007 0.00005 -0.02256 D43 2.10472 0.00000 0.00011 -0.00005 0.00006 2.10478 D44 -2.18629 0.00000 0.00007 0.00000 0.00008 -2.18622 D45 -2.61263 0.00000 0.00007 -0.00006 0.00001 -2.61261 D46 -0.48530 0.00000 0.00006 -0.00003 0.00003 -0.48528 D47 1.50687 0.00000 0.00002 0.00002 0.00004 1.50691 D48 1.19017 0.00000 0.00015 -0.00007 0.00008 1.19024 D49 -2.96569 0.00000 0.00013 -0.00005 0.00009 -2.96561 D50 -0.97352 0.00000 0.00010 0.00001 0.00010 -0.97342 D51 -2.41147 0.00000 0.00006 -0.00006 0.00001 -2.41146 D52 0.03205 0.00001 0.00013 0.00001 0.00014 0.03219 D53 0.05740 0.00000 0.00001 -0.00003 -0.00002 0.05738 D54 2.50092 0.00001 0.00008 0.00004 0.00011 2.50103 D55 -0.02389 0.00000 0.00013 -0.00008 0.00005 -0.02384 D56 3.11753 0.00000 0.00015 -0.00001 0.00013 3.11766 D57 2.10218 0.00000 0.00013 -0.00005 0.00008 2.10226 D58 -1.03958 0.00000 0.00014 0.00002 0.00016 -1.03942 D59 -2.18644 0.00000 0.00010 -0.00005 0.00005 -2.18638 D60 0.95499 0.00000 0.00011 0.00002 0.00014 0.95512 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14142 0.00000 0.00002 0.00007 0.00008 3.14150 D63 -3.14142 0.00000 -0.00001 -0.00007 -0.00008 -3.14150 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.11751 0.00000 -0.00002 -0.00009 -0.00011 3.11740 D67 -3.11751 0.00000 0.00002 0.00009 0.00011 -3.11740 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -0.34662 0.00000 -0.00004 -0.00010 -0.00013 -0.34675 D70 2.81844 0.00000 -0.00001 -0.00001 -0.00003 2.81841 D71 1.77506 0.00000 -0.00006 -0.00008 -0.00014 1.77492 D72 -1.34307 0.00000 -0.00004 0.00000 -0.00003 -1.34310 D73 -2.50449 0.00000 -0.00006 -0.00012 -0.00018 -2.50467 D74 0.66057 0.00000 -0.00004 -0.00003 -0.00008 0.66049 D75 0.02390 0.00000 -0.00013 0.00008 -0.00005 0.02385 D76 -2.10217 0.00000 -0.00013 0.00005 -0.00008 -2.10225 D77 2.18645 0.00000 -0.00010 0.00004 -0.00006 2.18639 D78 -3.11753 0.00000 -0.00015 0.00001 -0.00013 -3.11766 D79 1.03959 0.00000 -0.00014 -0.00002 -0.00016 1.03943 D80 -0.95498 0.00000 -0.00012 -0.00002 -0.00014 -0.95512 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000416 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-1.366319D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5053 -DE/DX = 0.0 ! ! R3 R(1,13) 1.1008 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0998 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5333 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5266 -DE/DX = 0.0 ! ! R7 R(2,11) 1.5093 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5307 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5266 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5093 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5025 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0994 -DE/DX = 0.0 ! ! R13 R(4,16) 1.1002 -DE/DX = 0.0 ! ! R14 R(5,9) 1.3319 -DE/DX = 0.0 ! ! R15 R(5,17) 1.0882 -DE/DX = 0.0 ! ! R16 R(6,8) 1.3355 -DE/DX = 0.0 ! ! R17 R(6,18) 1.088 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5053 -DE/DX = 0.0 ! ! R19 R(7,19) 1.1008 -DE/DX = 0.0 ! ! R20 R(7,20) 1.0998 -DE/DX = 0.0 ! ! R21 R(8,21) 1.088 -DE/DX = 0.0 ! ! R22 R(9,10) 1.5025 -DE/DX = 0.0 ! ! R23 R(9,22) 1.0882 -DE/DX = 0.0 ! ! R24 R(10,23) 1.0994 -DE/DX = 0.0 ! ! R25 R(10,24) 1.1002 -DE/DX = 0.0 ! ! R26 R(11,12) 1.789 -DE/DX = 0.0 ! ! R27 R(11,25) 1.0843 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.6795 -DE/DX = 0.0 ! ! A2 A(2,1,13) 108.5225 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.2679 -DE/DX = 0.0 ! ! A4 A(6,1,13) 108.5923 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.0189 -DE/DX = 0.0 ! ! A6 A(13,1,14) 105.3309 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.6971 -DE/DX = 0.0 ! ! A8 A(1,2,4) 113.7165 -DE/DX = 0.0 ! ! A9 A(1,2,11) 115.5454 -DE/DX = 0.0 ! ! A10 A(3,2,4) 119.5345 -DE/DX = 0.0 ! ! A11 A(4,2,11) 119.4705 -DE/DX = 0.0 ! ! A12 A(2,3,7) 118.697 -DE/DX = 0.0 ! ! A13 A(2,3,10) 119.5346 -DE/DX = 0.0 ! ! A14 A(7,3,10) 113.7165 -DE/DX = 0.0 ! ! A15 A(7,3,11) 115.5451 -DE/DX = 0.0 ! ! A16 A(10,3,11) 119.4708 -DE/DX = 0.0 ! ! A17 A(2,4,5) 115.8483 -DE/DX = 0.0 ! ! A18 A(2,4,15) 108.2326 -DE/DX = 0.0 ! ! A19 A(2,4,16) 109.2215 -DE/DX = 0.0 ! ! A20 A(5,4,15) 108.3679 -DE/DX = 0.0 ! ! A21 A(5,4,16) 109.3467 -DE/DX = 0.0 ! ! A22 A(15,4,16) 105.297 -DE/DX = 0.0 ! ! A23 A(4,5,9) 124.6032 -DE/DX = 0.0 ! ! A24 A(4,5,17) 115.8926 -DE/DX = 0.0 ! ! A25 A(9,5,17) 119.5042 -DE/DX = 0.0 ! ! A26 A(1,6,8) 123.6409 -DE/DX = 0.0 ! ! A27 A(1,6,18) 116.7778 -DE/DX = 0.0 ! ! A28 A(8,6,18) 119.5679 -DE/DX = 0.0 ! ! A29 A(3,7,8) 114.6795 -DE/DX = 0.0 ! ! A30 A(3,7,19) 108.5226 -DE/DX = 0.0 ! ! A31 A(3,7,20) 109.2678 -DE/DX = 0.0 ! ! A32 A(8,7,19) 108.5923 -DE/DX = 0.0 ! ! A33 A(8,7,20) 110.0188 -DE/DX = 0.0 ! ! A34 A(19,7,20) 105.3308 -DE/DX = 0.0 ! ! A35 A(6,8,7) 123.6409 -DE/DX = 0.0 ! ! A36 A(6,8,21) 119.5679 -DE/DX = 0.0 ! ! A37 A(7,8,21) 116.7777 -DE/DX = 0.0 ! ! A38 A(5,9,10) 124.6032 -DE/DX = 0.0 ! ! A39 A(5,9,22) 119.5042 -DE/DX = 0.0 ! ! A40 A(10,9,22) 115.8926 -DE/DX = 0.0 ! ! A41 A(3,10,9) 115.8483 -DE/DX = 0.0 ! ! A42 A(3,10,23) 108.2325 -DE/DX = 0.0 ! ! A43 A(3,10,24) 109.2215 -DE/DX = 0.0 ! ! A44 A(9,10,23) 108.3678 -DE/DX = 0.0 ! ! A45 A(9,10,24) 109.3468 -DE/DX = 0.0 ! ! A46 A(23,10,24) 105.297 -DE/DX = 0.0 ! ! A47 A(2,11,12) 122.6483 -DE/DX = 0.0 ! ! A48 A(2,11,25) 117.3983 -DE/DX = 0.0 ! ! A49 A(3,11,12) 122.6483 -DE/DX = 0.0 ! ! A50 A(3,11,25) 117.3982 -DE/DX = 0.0 ! ! A51 A(12,11,25) 108.9312 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -18.8101 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -167.4926 -DE/DX = 0.0 ! ! D3 D(6,1,2,11) 48.8444 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 102.7911 -DE/DX = 0.0 ! ! D5 D(13,1,2,4) -45.8914 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 170.4456 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -142.847 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 68.4705 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -75.1925 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) 19.8598 -DE/DX = 0.0 ! ! D11 D(2,1,6,18) -161.4845 -DE/DX = 0.0 ! ! D12 D(13,1,6,8) -101.7033 -DE/DX = 0.0 ! ! D13 D(13,1,6,18) 76.9524 -DE/DX = 0.0 ! ! D14 D(14,1,6,8) 143.4969 -DE/DX = 0.0 ! ! D15 D(14,1,6,18) -37.8474 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 0.0003 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -146.8414 -DE/DX = 0.0 ! ! D18 D(4,2,3,7) 146.842 -DE/DX = 0.0 ! ! D19 D(4,2,3,10) 0.0003 -DE/DX = 0.0 ! ! D20 D(1,2,4,5) 149.6921 -DE/DX = 0.0 ! ! D21 D(1,2,4,15) 27.8052 -DE/DX = 0.0 ! ! D22 D(1,2,4,16) -86.3381 -DE/DX = 0.0 ! ! D23 D(3,2,4,5) 1.295 -DE/DX = 0.0 ! ! D24 D(3,2,4,15) -120.592 -DE/DX = 0.0 ! ! D25 D(3,2,4,16) 125.2648 -DE/DX = 0.0 ! ! D26 D(11,2,4,5) -68.1918 -DE/DX = 0.0 ! ! D27 D(11,2,4,15) 169.9212 -DE/DX = 0.0 ! ! D28 D(11,2,4,16) 55.778 -DE/DX = 0.0 ! ! D29 D(1,2,11,12) 138.167 -DE/DX = 0.0 ! ! D30 D(1,2,11,25) -1.8365 -DE/DX = 0.0 ! ! D31 D(4,2,11,12) -3.2888 -DE/DX = 0.0 ! ! D32 D(4,2,11,25) -143.2923 -DE/DX = 0.0 ! ! D33 D(2,3,7,8) 18.8096 -DE/DX = 0.0 ! ! D34 D(2,3,7,19) -102.7917 -DE/DX = 0.0 ! ! D35 D(2,3,7,20) 142.8465 -DE/DX = 0.0 ! ! D36 D(10,3,7,8) 167.4922 -DE/DX = 0.0 ! ! D37 D(10,3,7,19) 45.8909 -DE/DX = 0.0 ! ! D38 D(10,3,7,20) -68.4709 -DE/DX = 0.0 ! ! D39 D(11,3,7,8) -48.8447 -DE/DX = 0.0 ! ! D40 D(11,3,7,19) -170.446 -DE/DX = 0.0 ! ! D41 D(11,3,7,20) 75.1922 -DE/DX = 0.0 ! ! D42 D(2,3,10,9) -1.2955 -DE/DX = 0.0 ! ! D43 D(2,3,10,23) 120.5913 -DE/DX = 0.0 ! ! D44 D(2,3,10,24) -125.2655 -DE/DX = 0.0 ! ! D45 D(7,3,10,9) -149.6926 -DE/DX = 0.0 ! ! D46 D(7,3,10,23) -27.8058 -DE/DX = 0.0 ! ! D47 D(7,3,10,24) 86.3374 -DE/DX = 0.0 ! ! D48 D(11,3,10,9) 68.1914 -DE/DX = 0.0 ! ! D49 D(11,3,10,23) -169.9218 -DE/DX = 0.0 ! ! D50 D(11,3,10,24) -55.7786 -DE/DX = 0.0 ! ! D51 D(7,3,11,12) -138.1671 -DE/DX = 0.0 ! ! D52 D(7,3,11,25) 1.8364 -DE/DX = 0.0 ! ! D53 D(10,3,11,12) 3.2887 -DE/DX = 0.0 ! ! D54 D(10,3,11,25) 143.2922 -DE/DX = 0.0 ! ! D55 D(2,4,5,9) -1.3688 -DE/DX = 0.0 ! ! D56 D(2,4,5,17) 178.6214 -DE/DX = 0.0 ! ! D57 D(15,4,5,9) 120.4461 -DE/DX = 0.0 ! ! D58 D(15,4,5,17) -59.5637 -DE/DX = 0.0 ! ! D59 D(16,4,5,9) -125.2735 -DE/DX = 0.0 ! ! D60 D(16,4,5,17) 54.7167 -DE/DX = 0.0 ! ! D61 D(4,5,9,10) -0.0003 -DE/DX = 0.0 ! ! D62 D(4,5,9,22) 179.9899 -DE/DX = 0.0 ! ! D63 D(17,5,9,10) -179.9902 -DE/DX = 0.0 ! ! D64 D(17,5,9,22) 0.0 -DE/DX = 0.0 ! ! D65 D(1,6,8,7) 0.0 -DE/DX = 0.0 ! ! D66 D(1,6,8,21) 178.6202 -DE/DX = 0.0 ! ! D67 D(18,6,8,7) -178.6202 -DE/DX = 0.0 ! ! D68 D(18,6,8,21) 0.0 -DE/DX = 0.0 ! ! D69 D(3,7,8,6) -19.8596 -DE/DX = 0.0 ! ! D70 D(3,7,8,21) 161.4846 -DE/DX = 0.0 ! ! D71 D(19,7,8,6) 101.7036 -DE/DX = 0.0 ! ! D72 D(19,7,8,21) -76.9521 -DE/DX = 0.0 ! ! D73 D(20,7,8,6) -143.4966 -DE/DX = 0.0 ! ! D74 D(20,7,8,21) 37.8476 -DE/DX = 0.0 ! ! D75 D(5,9,10,3) 1.3694 -DE/DX = 0.0 ! ! D76 D(5,9,10,23) -120.4454 -DE/DX = 0.0 ! ! D77 D(5,9,10,24) 125.2742 -DE/DX = 0.0 ! ! D78 D(22,9,10,3) -178.6211 -DE/DX = 0.0 ! ! D79 D(22,9,10,23) 59.5641 -DE/DX = 0.0 ! ! D80 D(22,9,10,24) -54.7163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960520 -1.687789 -0.479679 2 6 0 -0.641165 -0.382371 0.253069 3 6 0 0.434771 0.543332 -0.326996 4 6 0 -0.825311 -0.466673 1.766176 5 6 0 0.073249 0.415700 2.585602 6 6 0 -0.511288 -1.728564 -1.915797 7 6 0 1.146931 0.125405 -1.615868 8 6 0 0.425843 -0.922283 -2.421030 9 6 0 1.007848 1.219801 2.081735 10 6 0 1.306748 1.367679 0.616728 11 6 0 -1.028569 0.882967 -0.472737 12 17 0 -1.782629 2.278144 0.355105 13 1 0 -0.482187 -2.518594 0.061423 14 1 0 -2.040907 -1.883981 -0.417429 15 1 0 -0.662453 -1.509194 2.074960 16 1 0 -1.874783 -0.250534 2.015942 17 1 0 -0.073313 0.373511 3.663086 18 1 0 -0.974600 -2.478792 -2.553231 19 1 0 2.145422 -0.257869 -1.355202 20 1 0 1.329767 1.016062 -2.234661 21 1 0 0.716017 -1.024231 -3.464691 22 1 0 1.613429 1.824733 2.753719 23 1 0 2.356474 1.088184 0.447381 24 1 0 1.240271 2.429548 0.336538 25 1 0 -1.469447 0.778110 -1.457841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530694 0.000000 3 C 2.635916 1.533310 0.000000 4 C 2.559936 1.526600 2.643726 0.000000 5 C 3.858665 2.566713 2.937722 1.502482 0.000000 6 C 1.505292 2.555989 2.929305 3.904856 5.020173 7 C 3.003323 2.635915 1.530695 3.959611 4.346195 8 C 2.505364 2.929303 2.555990 4.393821 5.194313 9 C 4.346194 2.937724 2.566712 2.510826 1.331892 10 C 3.959608 2.643726 1.526600 3.038380 2.510826 11 C 2.571666 1.509290 1.509290 2.622131 3.284171 12 Cl 4.135378 2.896842 2.896843 3.231346 3.447912 13 H 1.100832 2.150686 3.219794 2.689665 3.910252 14 H 1.099819 2.159555 3.468286 2.873076 4.333173 15 H 2.578163 2.142305 3.344571 1.099419 2.123024 16 H 3.021540 2.155671 3.384320 1.100223 2.136167 17 H 4.711539 3.538648 4.025884 2.206735 1.088225 18 H 2.219347 3.518732 4.009449 4.767408 5.990298 19 H 3.529602 3.219798 2.150688 4.314146 4.503058 20 H 3.954262 3.468283 2.159555 4.780121 5.017390 21 H 3.487318 4.009447 3.518733 5.481654 6.252407 22 H 5.423826 4.025886 3.538648 3.489017 2.094228 23 H 4.423564 3.344567 2.142304 3.778963 3.199584 24 H 4.739426 3.384325 2.155671 3.833874 3.236635 25 H 2.701197 2.227101 2.227101 3.515491 4.342889 6 7 8 9 10 6 C 0.000000 7 C 2.505364 0.000000 8 C 1.335502 1.505292 0.000000 9 C 5.194313 3.858667 5.020174 0.000000 10 C 4.393820 2.559936 3.904855 1.502482 0.000000 11 C 3.028217 2.571663 3.028215 3.284171 2.622134 12 Cl 4.777762 4.135377 4.777761 3.447913 3.231353 13 H 2.129411 3.529598 3.087929 4.503051 4.314136 14 H 2.146857 3.954263 3.320262 5.017389 4.780122 15 H 3.999639 4.423573 4.662916 3.199589 3.778967 16 H 4.416136 4.739423 5.042901 3.236631 3.833869 17 H 5.977832 5.423828 6.240570 2.094228 3.489017 18 H 1.088036 3.487318 2.097960 6.252408 5.481654 19 H 3.087931 1.100832 2.129411 3.910258 2.689663 20 H 3.320261 1.099820 2.146856 4.333176 2.873079 21 H 2.097961 2.219346 1.088036 5.990299 4.767408 22 H 6.240570 4.711542 5.977833 1.088225 2.206735 23 H 4.662911 2.578165 3.999637 2.123023 1.099419 24 H 5.042902 3.021535 4.416134 2.136169 1.100223 25 H 2.722353 2.701191 2.722350 4.342889 3.515493 11 12 13 14 15 11 C 0.000000 12 Cl 1.788979 0.000000 13 H 3.486327 4.978564 0.000000 14 H 2.946843 4.241084 1.749755 0.000000 15 H 3.513863 4.307740 2.259583 2.872735 0.000000 16 H 2.862590 3.026728 3.302055 2.935480 1.748558 17 H 4.275171 4.182359 4.637179 5.061452 2.532550 18 H 3.953832 5.633805 2.660915 2.460175 4.738956 19 H 3.486326 4.978564 3.744600 4.587920 4.606081 20 H 2.946836 4.241079 4.587916 4.803543 5.377610 21 H 3.953830 5.633804 4.012767 4.198286 5.729145 22 H 4.275172 4.182361 5.523093 6.096303 4.093339 23 H 3.513865 4.307749 4.606062 5.377604 4.302244 24 H 2.862599 3.026746 5.246585 5.471848 4.707033 25 H 1.084343 2.373807 3.761795 2.914747 4.285287 16 17 18 19 20 16 H 0.000000 17 H 2.519486 0.000000 18 H 5.162635 6.898590 0.000000 19 H 5.246591 5.523101 4.012768 0.000000 20 H 5.471840 6.096304 4.198285 1.749755 0.000000 21 H 6.111317 7.306294 2.409293 2.660913 2.460174 22 H 4.125369 2.403767 7.306294 4.637184 5.061457 23 H 4.707025 4.093334 5.729140 2.259581 2.872748 24 H 4.439234 4.125374 6.111319 3.302043 2.935475 25 H 3.645487 5.323231 3.471622 3.761791 2.914734 21 22 23 24 25 21 H 0.000000 22 H 6.898592 0.000000 23 H 4.738956 2.532551 0.000000 24 H 5.162632 2.519486 1.748558 0.000000 25 H 3.471618 5.323231 4.285288 3.645493 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -1.591102 0.308080 -1.501663 2 6 0 -0.252521 0.203254 -0.766656 3 6 0 -0.252520 0.203264 0.766654 4 6 0 0.912752 0.840698 -1.519194 5 6 0 2.012056 1.407233 -0.665953 6 6 0 -2.794985 -0.040003 -0.667752 7 6 0 -1.591103 0.308092 1.501659 8 6 0 -2.794985 -0.039997 0.667750 9 6 0 2.012056 1.407242 0.665939 10 6 0 0.912748 0.840722 1.519186 11 6 0 -0.029540 -1.077552 0.000007 12 17 0 1.536624 -1.942178 0.000011 13 1 0 -1.706817 1.338161 -1.872304 14 1 0 -1.561305 -0.323204 -2.401772 15 1 0 0.514098 1.647201 -2.151136 16 1 0 1.336929 0.105865 -2.219612 17 1 0 2.854014 1.840948 -1.201893 18 1 0 -3.710156 -0.280893 -1.204647 19 1 0 -1.706821 1.338174 1.872296 20 1 0 -1.561306 -0.323188 2.401771 21 1 0 -3.710157 -0.280883 1.204646 22 1 0 2.854014 1.840963 1.201874 23 1 0 0.514090 1.647238 2.151108 24 1 0 1.336921 0.105904 2.219622 25 1 0 -0.833243 -1.805468 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011547 0.7234215 0.6812489 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52777 -10.23436 -10.20827 -10.20806 -10.19500 Alpha occ. eigenvalues -- -10.19499 -10.19047 -10.19046 -10.18849 -10.18763 Alpha occ. eigenvalues -- -10.17960 -10.17871 -9.44386 -7.20778 -7.19811 Alpha occ. eigenvalues -- -7.19795 -0.90527 -0.82232 -0.80221 -0.77301 Alpha occ. eigenvalues -- -0.76750 -0.71683 -0.67302 -0.64636 -0.58756 Alpha occ. eigenvalues -- -0.56371 -0.51138 -0.50359 -0.47537 -0.47338 Alpha occ. eigenvalues -- -0.46654 -0.44259 -0.43804 -0.42936 -0.39882 Alpha occ. eigenvalues -- -0.39554 -0.38223 -0.37854 -0.37297 -0.36162 Alpha occ. eigenvalues -- -0.35708 -0.33331 -0.30263 -0.30165 -0.27428 Alpha occ. eigenvalues -- -0.25697 -0.24270 -0.23450 Alpha virt. eigenvalues -- 0.01679 0.03642 0.03794 0.08664 0.10193 Alpha virt. eigenvalues -- 0.11265 0.12247 0.12550 0.13615 0.15337 Alpha virt. eigenvalues -- 0.15904 0.16170 0.17236 0.18789 0.19252 Alpha virt. eigenvalues -- 0.19853 0.20436 0.21363 0.21827 0.23836 Alpha virt. eigenvalues -- 0.25655 0.26769 0.27140 0.27911 0.29761 Alpha virt. eigenvalues -- 0.34155 0.39839 0.41073 0.43263 0.45326 Alpha virt. eigenvalues -- 0.46036 0.49320 0.49342 0.50533 0.50571 Alpha virt. eigenvalues -- 0.51485 0.53490 0.55264 0.56839 0.57690 Alpha virt. eigenvalues -- 0.58201 0.59813 0.59979 0.61209 0.63067 Alpha virt. eigenvalues -- 0.64580 0.64729 0.66593 0.67007 0.67406 Alpha virt. eigenvalues -- 0.68868 0.70045 0.70415 0.70684 0.74758 Alpha virt. eigenvalues -- 0.78023 0.79659 0.80312 0.81156 0.83909 Alpha virt. eigenvalues -- 0.84672 0.85319 0.85549 0.86199 0.88152 Alpha virt. eigenvalues -- 0.88174 0.88848 0.90232 0.90515 0.91523 Alpha virt. eigenvalues -- 0.92076 0.93197 0.93564 0.93854 0.94129 Alpha virt. eigenvalues -- 0.96784 0.97855 0.99968 1.02304 1.07057 Alpha virt. eigenvalues -- 1.07969 1.09619 1.11015 1.11419 1.13616 Alpha virt. eigenvalues -- 1.18348 1.19838 1.23400 1.30897 1.31447 Alpha virt. eigenvalues -- 1.34161 1.37700 1.40364 1.43049 1.45350 Alpha virt. eigenvalues -- 1.49712 1.51047 1.57714 1.64705 1.64859 Alpha virt. eigenvalues -- 1.69338 1.72652 1.73176 1.75407 1.75449 Alpha virt. eigenvalues -- 1.77151 1.79614 1.81670 1.83973 1.84092 Alpha virt. eigenvalues -- 1.85658 1.86928 1.87141 1.89003 1.89043 Alpha virt. eigenvalues -- 1.90699 1.91753 1.97843 1.98634 1.99720 Alpha virt. eigenvalues -- 2.01192 2.03951 2.04058 2.10663 2.11336 Alpha virt. eigenvalues -- 2.13939 2.15776 2.15963 2.18624 2.19044 Alpha virt. eigenvalues -- 2.20602 2.22508 2.22962 2.24497 2.26762 Alpha virt. eigenvalues -- 2.28969 2.33580 2.34330 2.35820 2.39695 Alpha virt. eigenvalues -- 2.39839 2.41442 2.43309 2.44418 2.45603 Alpha virt. eigenvalues -- 2.45720 2.47385 2.49252 2.52772 2.54170 Alpha virt. eigenvalues -- 2.55300 2.56619 2.56764 2.59301 2.63020 Alpha virt. eigenvalues -- 2.63675 2.64224 2.66547 2.68650 2.69576 Alpha virt. eigenvalues -- 2.73601 2.77583 2.78276 2.79437 2.80319 Alpha virt. eigenvalues -- 2.82246 2.83865 2.84760 2.90478 2.90527 Alpha virt. eigenvalues -- 2.92805 2.97846 2.98386 3.10489 3.16641 Alpha virt. eigenvalues -- 3.20871 3.26775 3.28380 3.29234 3.30320 Alpha virt. eigenvalues -- 3.32601 3.34196 3.39250 3.42968 3.44741 Alpha virt. eigenvalues -- 3.47128 3.48221 3.61046 3.62412 4.11580 Alpha virt. eigenvalues -- 4.20992 4.26729 4.33447 4.35425 4.40315 Alpha virt. eigenvalues -- 4.50372 4.50679 4.56428 4.70022 4.71041 Alpha virt. eigenvalues -- 4.90136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.944711 0.376093 -0.031041 -0.031511 0.002619 0.372701 2 C 0.376093 5.028153 0.343300 0.375595 -0.033681 -0.033528 3 C -0.031041 0.343300 5.028153 -0.031126 -0.008464 -0.012677 4 C -0.031511 0.375595 -0.031126 4.957596 0.368307 0.003587 5 C 0.002619 -0.033681 -0.008464 0.368307 4.807938 -0.000113 6 C 0.372701 -0.033528 -0.012677 0.003587 -0.000113 4.844529 7 C -0.025942 -0.031041 0.376093 0.002357 0.000336 -0.046134 8 C -0.046134 -0.012677 -0.033527 0.000491 -0.000014 0.691453 9 C 0.000336 -0.008464 -0.033681 -0.039561 0.706333 -0.000014 10 C 0.002357 -0.031126 0.375595 -0.031270 -0.039561 0.000491 11 C -0.030966 0.176044 0.176044 -0.028570 -0.001958 -0.005429 12 Cl 0.002103 -0.044418 -0.044418 -0.004230 -0.001722 0.000098 13 H 0.369772 -0.033872 -0.003307 -0.009549 0.000151 -0.035260 14 H 0.366387 -0.035064 0.005312 -0.000768 -0.000025 -0.032689 15 H -0.007780 -0.042286 -0.000403 0.372462 -0.033912 0.000309 16 H -0.000508 -0.029278 0.003930 0.364178 -0.033707 -0.000122 17 H -0.000106 0.004259 0.000096 -0.051157 0.369657 0.000002 18 H -0.047781 0.003883 0.000050 -0.000125 0.000001 0.371015 19 H 0.001556 -0.003307 -0.033872 0.000135 0.000021 -0.004173 20 H 0.000292 0.005312 -0.035064 -0.000116 -0.000009 0.002815 21 H 0.006119 0.000050 0.003883 0.000003 0.000000 -0.038210 22 H 0.000000 0.000096 0.004259 0.006549 -0.036715 0.000000 23 H 0.000044 -0.000403 -0.042286 0.000879 -0.000331 -0.000007 24 H -0.000145 0.003930 -0.029278 0.000617 -0.000349 -0.000010 25 H -0.008238 -0.030059 -0.030059 0.001577 -0.000137 0.007280 7 8 9 10 11 12 1 C -0.025942 -0.046134 0.000336 0.002357 -0.030966 0.002103 2 C -0.031041 -0.012677 -0.008464 -0.031126 0.176044 -0.044418 3 C 0.376093 -0.033527 -0.033681 0.375595 0.176044 -0.044418 4 C 0.002357 0.000491 -0.039561 -0.031270 -0.028570 -0.004230 5 C 0.000336 -0.000014 0.706333 -0.039561 -0.001958 -0.001722 6 C -0.046134 0.691453 -0.000014 0.000491 -0.005429 0.000098 7 C 4.944712 0.372701 0.002619 -0.031511 -0.030966 0.002103 8 C 0.372701 4.844528 -0.000113 0.003587 -0.005429 0.000098 9 C 0.002619 -0.000113 4.807938 0.368307 -0.001958 -0.001722 10 C -0.031511 0.003587 0.368307 4.957595 -0.028570 -0.004230 11 C -0.030966 -0.005429 -0.001958 -0.028570 5.404562 0.237614 12 Cl 0.002103 0.000098 -0.001722 -0.004230 0.237614 16.953253 13 H 0.001556 -0.004173 0.000021 0.000135 0.006366 -0.000118 14 H 0.000292 0.002815 -0.000009 -0.000116 -0.009403 0.000343 15 H 0.000044 -0.000007 -0.000331 0.000879 0.005746 0.000152 16 H -0.000145 -0.000010 -0.000349 0.000617 -0.013597 0.006543 17 H 0.000000 0.000000 -0.036715 0.006549 -0.000041 0.000061 18 H 0.006119 -0.038210 0.000000 0.000003 0.000166 0.000004 19 H 0.369772 -0.035260 0.000151 -0.009549 0.006366 -0.000118 20 H 0.366386 -0.032689 -0.000025 -0.000768 -0.009403 0.000343 21 H -0.047782 0.371015 0.000001 -0.000125 0.000166 0.000004 22 H -0.000106 0.000002 0.369657 -0.051157 -0.000041 0.000061 23 H -0.007780 0.000309 -0.033912 0.372462 0.005746 0.000152 24 H -0.000508 -0.000122 -0.033707 0.364178 -0.013596 0.006542 25 H -0.008238 0.007280 -0.000137 0.001577 0.389077 -0.046166 13 14 15 16 17 18 1 C 0.369772 0.366387 -0.007780 -0.000508 -0.000106 -0.047781 2 C -0.033872 -0.035064 -0.042286 -0.029278 0.004259 0.003883 3 C -0.003307 0.005312 -0.000403 0.003930 0.000096 0.000050 4 C -0.009549 -0.000768 0.372462 0.364178 -0.051157 -0.000125 5 C 0.000151 -0.000025 -0.033912 -0.033707 0.369657 0.000001 6 C -0.035260 -0.032689 0.000309 -0.000122 0.000002 0.371015 7 C 0.001556 0.000292 0.000044 -0.000145 0.000000 0.006119 8 C -0.004173 0.002815 -0.000007 -0.000010 0.000000 -0.038210 9 C 0.000021 -0.000009 -0.000331 -0.000349 -0.036715 0.000000 10 C 0.000135 -0.000116 0.000879 0.000617 0.006549 0.000003 11 C 0.006366 -0.009403 0.005746 -0.013597 -0.000041 0.000166 12 Cl -0.000118 0.000343 0.000152 0.006543 0.000061 0.000004 13 H 0.626788 -0.042121 0.007771 -0.000261 -0.000016 0.001523 14 H -0.042121 0.639003 -0.000557 0.001926 0.000004 -0.004324 15 H 0.007771 -0.000557 0.636203 -0.041544 -0.001253 -0.000006 16 H -0.000261 0.001926 -0.041544 0.621375 -0.001278 0.000004 17 H -0.000016 0.000004 -0.001253 -0.001278 0.642882 0.000000 18 H 0.001523 -0.004324 -0.000006 0.000004 0.000000 0.635653 19 H 0.000210 -0.000047 -0.000014 0.000000 0.000000 -0.000166 20 H -0.000047 0.000042 -0.000001 0.000005 0.000000 -0.000153 21 H -0.000166 -0.000153 0.000000 0.000000 0.000000 -0.010178 22 H 0.000000 0.000000 -0.000163 -0.000144 -0.010687 0.000000 23 H -0.000014 -0.000001 0.000059 -0.000030 -0.000163 0.000000 24 H 0.000000 0.000005 -0.000030 0.000119 -0.000144 0.000000 25 H 0.000298 0.001139 -0.000072 0.000393 0.000004 -0.000201 19 20 21 22 23 24 1 C 0.001556 0.000292 0.006119 0.000000 0.000044 -0.000145 2 C -0.003307 0.005312 0.000050 0.000096 -0.000403 0.003930 3 C -0.033872 -0.035064 0.003883 0.004259 -0.042286 -0.029278 4 C 0.000135 -0.000116 0.000003 0.006549 0.000879 0.000617 5 C 0.000021 -0.000009 0.000000 -0.036715 -0.000331 -0.000349 6 C -0.004173 0.002815 -0.038210 0.000000 -0.000007 -0.000010 7 C 0.369772 0.366386 -0.047782 -0.000106 -0.007780 -0.000508 8 C -0.035260 -0.032689 0.371015 0.000002 0.000309 -0.000122 9 C 0.000151 -0.000025 0.000001 0.369657 -0.033912 -0.033707 10 C -0.009549 -0.000768 -0.000125 -0.051157 0.372462 0.364178 11 C 0.006366 -0.009403 0.000166 -0.000041 0.005746 -0.013596 12 Cl -0.000118 0.000343 0.000004 0.000061 0.000152 0.006542 13 H 0.000210 -0.000047 -0.000166 0.000000 -0.000014 0.000000 14 H -0.000047 0.000042 -0.000153 0.000000 -0.000001 0.000005 15 H -0.000014 -0.000001 0.000000 -0.000163 0.000059 -0.000030 16 H 0.000000 0.000005 0.000000 -0.000144 -0.000030 0.000119 17 H 0.000000 0.000000 0.000000 -0.010687 -0.000163 -0.000144 18 H -0.000166 -0.000153 -0.010178 0.000000 0.000000 0.000000 19 H 0.626788 -0.042121 0.001523 -0.000016 0.007771 -0.000261 20 H -0.042121 0.639003 -0.004324 0.000004 -0.000557 0.001926 21 H 0.001523 -0.004324 0.635653 0.000000 -0.000006 0.000004 22 H -0.000016 0.000004 0.000000 0.642882 -0.001253 -0.001278 23 H 0.007771 -0.000557 -0.000006 -0.001253 0.636203 -0.041544 24 H -0.000261 0.001926 0.000004 -0.001278 -0.041544 0.621375 25 H 0.000298 0.001139 -0.000201 0.000004 -0.000072 0.000393 25 1 C -0.008238 2 C -0.030059 3 C -0.030059 4 C 0.001577 5 C -0.000137 6 C 0.007280 7 C -0.008238 8 C 0.007280 9 C -0.000137 10 C 0.001577 11 C 0.389077 12 Cl -0.046166 13 H 0.000298 14 H 0.001139 15 H -0.000072 16 H 0.000393 17 H 0.000004 18 H -0.000201 19 H 0.000298 20 H 0.001139 21 H -0.000201 22 H 0.000004 23 H -0.000072 24 H 0.000393 25 H 0.563453 Mulliken atomic charges: 1 1 C -0.214939 2 C 0.052487 3 C 0.052486 4 C -0.226350 5 C -0.064666 6 C -0.085917 7 C -0.214939 8 C -0.085916 9 C -0.064666 10 C -0.226349 11 C -0.227969 12 Cl -0.062332 13 H 0.114310 14 H 0.108008 15 H 0.104731 16 H 0.121884 17 H 0.078046 18 H 0.082723 19 H 0.114310 20 H 0.108008 21 H 0.082723 22 H 0.078046 23 H 0.104731 24 H 0.121884 25 H 0.149667 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007379 2 C 0.052487 3 C 0.052486 4 C 0.000265 5 C 0.013381 6 C -0.003194 7 C 0.007379 8 C -0.003193 9 C 0.013380 10 C 0.000265 11 C -0.078302 12 Cl -0.062332 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2041.7462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6370 Y= 1.4852 Z= 0.0000 Tot= 2.2103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.3718 YY= -81.7693 ZZ= -73.6259 XY= 3.7651 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2172 YY= -4.1803 ZZ= 3.9631 XY= 3.7651 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5755 YYY= -4.7463 ZZZ= 0.0000 XYY= -0.0180 XXY= -0.0476 XXZ= 0.0000 XZZ= 0.2499 YZZ= 1.5001 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1408.1595 YYYY= -685.2017 ZZZZ= -633.7476 XXXY= 13.9739 XXXZ= -0.0001 YYYX= -10.4319 YYYZ= 0.0002 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -353.5592 XXZZ= -328.6883 YYZZ= -212.2980 XXYZ= 0.0001 YYXZ= 0.0001 ZZXY= 1.7781 N-N= 8.087117176791D+02 E-N=-3.698873740786D+03 KE= 8.815270253057D+02 1\1\GINC-CX1-29-5-4\FOpt\RB3LYP\6-31G(d,p)\C11H13Cl1\SCAN-USER-1\04-Fe b-2013\0\\# b3lyp/6-31G(d,p) opt freq\\[No Title]\\0,1\C,-0.960519893, -1.6877893094,-0.4796793479\C,-0.6411648522,-0.3823711708,0.2530687574 \C,0.4347711639,0.5433319866,-0.3269958727\C,-0.8253114046,-0.46667286 24,1.76617559\C,0.0732493539,0.4157001935,2.5856018591\C,-0.5112876136 ,-1.7285642279,-1.9157965783\C,1.1469311273,0.1254051456,-1.6158680015 \C,0.4258428495,-0.9222825018,-2.4210304915\C,1.0078484653,1.219801255 5,2.0817347609\C,1.3067478315,1.367679053,0.6167281894\C,-1.0285689584 ,0.8829666693,-0.4727366484\Cl,-1.7826289879,2.2781437345,0.3551047563 \H,-0.482186829,-2.5185943478,0.061422669\H,-2.0409072442,-1.883980622 7,-0.4174294416\H,-0.6624528034,-1.5091943306,2.0749600227\H,-1.874783 2757,-0.2505337511,2.0159418348\H,-0.0733132606,0.37351065,3.663086195 3\H,-0.9745999365,-2.4787917322,-2.5532311148\H,2.1454223581,-0.257869 2791,-1.3552015019\H,1.3297673123,1.0160618365,-2.2346609163\H,0.71601 72858,-1.0242305878,-3.4646913727\H,1.613429048,1.8247333069,2.7537187 319\H,2.3564744726,1.088183508,0.4473811435\H,1.2402710122,2.429547602 8,0.3365380652\H,-1.4694472215,0.7781097815,-1.4578412878\\Version=EM6 4L-G09RevC.01\State=1-A\HF=-887.1533742\RMSD=8.456e-09\RMSF=1.338e-05\ Dipole=0.4717378,-0.6930548,-0.2310169\Quadrupole=-0.4610153,-1.473365 9,1.9343812,3.7106141,-0.3987201,-0.170759\PG=C01 [X(C11H13Cl1)]\\@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 1 hours 9 minutes 1.2 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 4 16:10:15 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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: chk.chk ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.960519893,-1.6877893094,-0.4796793479 C,0,-0.6411648522,-0.3823711708,0.2530687574 C,0,0.4347711639,0.5433319866,-0.3269958727 C,0,-0.8253114046,-0.4666728624,1.76617559 C,0,0.0732493539,0.4157001935,2.5856018591 C,0,-0.5112876136,-1.7285642279,-1.9157965783 C,0,1.1469311273,0.1254051456,-1.6158680015 C,0,0.4258428495,-0.9222825018,-2.4210304915 C,0,1.0078484653,1.2198012555,2.0817347609 C,0,1.3067478315,1.367679053,0.6167281894 C,0,-1.0285689584,0.8829666693,-0.4727366484 Cl,0,-1.7826289879,2.2781437345,0.3551047563 H,0,-0.482186829,-2.5185943478,0.061422669 H,0,-2.0409072442,-1.8839806227,-0.4174294416 H,0,-0.6624528034,-1.5091943306,2.0749600227 H,0,-1.8747832757,-0.2505337511,2.0159418348 H,0,-0.0733132606,0.37351065,3.6630861953 H,0,-0.9745999365,-2.4787917322,-2.5532311148 H,0,2.1454223581,-0.2578692791,-1.3552015019 H,0,1.3297673123,1.0160618365,-2.2346609163 H,0,0.7160172858,-1.0242305878,-3.4646913727 H,0,1.613429048,1.8247333069,2.7537187319 H,0,2.3564744726,1.088183508,0.4473811435 H,0,1.2402710122,2.4295476028,0.3365380652 H,0,-1.4694472215,0.7781097815,-1.4578412878 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5053 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.1008 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0998 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5333 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.5266 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.5093 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.5307 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.5266 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5093 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5025 calculate D2E/DX2 analytically ! ! R12 R(4,15) 1.0994 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.3319 calculate D2E/DX2 analytically ! ! R15 R(5,17) 1.0882 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.3355 calculate D2E/DX2 analytically ! ! R17 R(6,18) 1.088 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.5053 calculate D2E/DX2 analytically ! ! R19 R(7,19) 1.1008 calculate D2E/DX2 analytically ! ! R20 R(7,20) 1.0998 calculate D2E/DX2 analytically ! ! R21 R(8,21) 1.088 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.5025 calculate D2E/DX2 analytically ! ! R23 R(9,22) 1.0882 calculate D2E/DX2 analytically ! ! R24 R(10,23) 1.0994 calculate D2E/DX2 analytically ! ! R25 R(10,24) 1.1002 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.789 calculate D2E/DX2 analytically ! ! R27 R(11,25) 1.0843 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.6795 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 108.5225 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.2679 calculate D2E/DX2 analytically ! ! A4 A(6,1,13) 108.5923 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 110.0189 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 105.3309 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.6971 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 113.7165 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 115.5454 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 119.5345 calculate D2E/DX2 analytically ! ! A11 A(4,2,11) 119.4705 calculate D2E/DX2 analytically ! ! A12 A(2,3,7) 118.697 calculate D2E/DX2 analytically ! ! A13 A(2,3,10) 119.5346 calculate D2E/DX2 analytically ! ! A14 A(7,3,10) 113.7165 calculate D2E/DX2 analytically ! ! A15 A(7,3,11) 115.5451 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 119.4708 calculate D2E/DX2 analytically ! ! A17 A(2,4,5) 115.8483 calculate D2E/DX2 analytically ! ! A18 A(2,4,15) 108.2326 calculate D2E/DX2 analytically ! ! A19 A(2,4,16) 109.2215 calculate D2E/DX2 analytically ! ! A20 A(5,4,15) 108.3679 calculate D2E/DX2 analytically ! ! A21 A(5,4,16) 109.3467 calculate D2E/DX2 analytically ! ! A22 A(15,4,16) 105.297 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 124.6032 calculate D2E/DX2 analytically ! ! A24 A(4,5,17) 115.8926 calculate D2E/DX2 analytically ! ! A25 A(9,5,17) 119.5042 calculate D2E/DX2 analytically ! ! A26 A(1,6,8) 123.6409 calculate D2E/DX2 analytically ! ! A27 A(1,6,18) 116.7778 calculate D2E/DX2 analytically ! ! A28 A(8,6,18) 119.5679 calculate D2E/DX2 analytically ! ! A29 A(3,7,8) 114.6795 calculate D2E/DX2 analytically ! ! A30 A(3,7,19) 108.5226 calculate D2E/DX2 analytically ! ! A31 A(3,7,20) 109.2678 calculate D2E/DX2 analytically ! ! A32 A(8,7,19) 108.5923 calculate D2E/DX2 analytically ! ! A33 A(8,7,20) 110.0188 calculate D2E/DX2 analytically ! ! A34 A(19,7,20) 105.3308 calculate D2E/DX2 analytically ! ! A35 A(6,8,7) 123.6409 calculate D2E/DX2 analytically ! ! A36 A(6,8,21) 119.5679 calculate D2E/DX2 analytically ! ! A37 A(7,8,21) 116.7777 calculate D2E/DX2 analytically ! ! A38 A(5,9,10) 124.6032 calculate D2E/DX2 analytically ! ! A39 A(5,9,22) 119.5042 calculate D2E/DX2 analytically ! ! A40 A(10,9,22) 115.8926 calculate D2E/DX2 analytically ! ! A41 A(3,10,9) 115.8483 calculate D2E/DX2 analytically ! ! A42 A(3,10,23) 108.2325 calculate D2E/DX2 analytically ! ! A43 A(3,10,24) 109.2215 calculate D2E/DX2 analytically ! ! A44 A(9,10,23) 108.3678 calculate D2E/DX2 analytically ! ! A45 A(9,10,24) 109.3468 calculate D2E/DX2 analytically ! ! A46 A(23,10,24) 105.297 calculate D2E/DX2 analytically ! ! A47 A(2,11,12) 122.6483 calculate D2E/DX2 analytically ! ! A48 A(2,11,25) 117.3983 calculate D2E/DX2 analytically ! ! A49 A(3,11,12) 122.6483 calculate D2E/DX2 analytically ! ! A50 A(3,11,25) 117.3982 calculate D2E/DX2 analytically ! ! A51 A(12,11,25) 108.9312 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -18.8101 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -167.4926 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,11) 48.8444 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) 102.7911 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,4) -45.8914 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) 170.4456 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -142.847 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 68.4705 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,11) -75.1925 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) 19.8598 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,18) -161.4845 calculate D2E/DX2 analytically ! ! D12 D(13,1,6,8) -101.7033 calculate D2E/DX2 analytically ! ! D13 D(13,1,6,18) 76.9524 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,8) 143.4969 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,18) -37.8474 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) 0.0003 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) -146.8414 calculate D2E/DX2 analytically ! ! D18 D(4,2,3,7) 146.842 calculate D2E/DX2 analytically ! ! D19 D(4,2,3,10) 0.0003 calculate D2E/DX2 analytically ! ! D20 D(1,2,4,5) 149.6921 calculate D2E/DX2 analytically ! ! D21 D(1,2,4,15) 27.8052 calculate D2E/DX2 analytically ! ! D22 D(1,2,4,16) -86.3381 calculate D2E/DX2 analytically ! ! D23 D(3,2,4,5) 1.295 calculate D2E/DX2 analytically ! ! D24 D(3,2,4,15) -120.592 calculate D2E/DX2 analytically ! ! D25 D(3,2,4,16) 125.2648 calculate D2E/DX2 analytically ! ! D26 D(11,2,4,5) -68.1918 calculate D2E/DX2 analytically ! ! D27 D(11,2,4,15) 169.9212 calculate D2E/DX2 analytically ! ! D28 D(11,2,4,16) 55.778 calculate D2E/DX2 analytically ! ! D29 D(1,2,11,12) 138.167 calculate D2E/DX2 analytically ! ! D30 D(1,2,11,25) -1.8365 calculate D2E/DX2 analytically ! ! D31 D(4,2,11,12) -3.2888 calculate D2E/DX2 analytically ! ! D32 D(4,2,11,25) -143.2923 calculate D2E/DX2 analytically ! ! D33 D(2,3,7,8) 18.8096 calculate D2E/DX2 analytically ! ! D34 D(2,3,7,19) -102.7917 calculate D2E/DX2 analytically ! ! D35 D(2,3,7,20) 142.8465 calculate D2E/DX2 analytically ! ! D36 D(10,3,7,8) 167.4922 calculate D2E/DX2 analytically ! ! D37 D(10,3,7,19) 45.8909 calculate D2E/DX2 analytically ! ! D38 D(10,3,7,20) -68.4709 calculate D2E/DX2 analytically ! ! D39 D(11,3,7,8) -48.8447 calculate D2E/DX2 analytically ! ! D40 D(11,3,7,19) -170.446 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,20) 75.1922 calculate D2E/DX2 analytically ! ! D42 D(2,3,10,9) -1.2955 calculate D2E/DX2 analytically ! ! D43 D(2,3,10,23) 120.5913 calculate D2E/DX2 analytically ! ! D44 D(2,3,10,24) -125.2655 calculate D2E/DX2 analytically ! ! D45 D(7,3,10,9) -149.6926 calculate D2E/DX2 analytically ! ! D46 D(7,3,10,23) -27.8058 calculate D2E/DX2 analytically ! ! D47 D(7,3,10,24) 86.3374 calculate D2E/DX2 analytically ! ! D48 D(11,3,10,9) 68.1914 calculate D2E/DX2 analytically ! ! D49 D(11,3,10,23) -169.9218 calculate D2E/DX2 analytically ! ! D50 D(11,3,10,24) -55.7786 calculate D2E/DX2 analytically ! ! D51 D(7,3,11,12) -138.1671 calculate D2E/DX2 analytically ! ! D52 D(7,3,11,25) 1.8364 calculate D2E/DX2 analytically ! ! D53 D(10,3,11,12) 3.2887 calculate D2E/DX2 analytically ! ! D54 D(10,3,11,25) 143.2922 calculate D2E/DX2 analytically ! ! D55 D(2,4,5,9) -1.3688 calculate D2E/DX2 analytically ! ! D56 D(2,4,5,17) 178.6214 calculate D2E/DX2 analytically ! ! D57 D(15,4,5,9) 120.4461 calculate D2E/DX2 analytically ! ! D58 D(15,4,5,17) -59.5637 calculate D2E/DX2 analytically ! ! D59 D(16,4,5,9) -125.2735 calculate D2E/DX2 analytically ! ! D60 D(16,4,5,17) 54.7167 calculate D2E/DX2 analytically ! ! D61 D(4,5,9,10) -0.0003 calculate D2E/DX2 analytically ! ! D62 D(4,5,9,22) 179.9899 calculate D2E/DX2 analytically ! ! D63 D(17,5,9,10) -179.9902 calculate D2E/DX2 analytically ! ! D64 D(17,5,9,22) 0.0 calculate D2E/DX2 analytically ! ! D65 D(1,6,8,7) 0.0 calculate D2E/DX2 analytically ! ! D66 D(1,6,8,21) 178.6202 calculate D2E/DX2 analytically ! ! D67 D(18,6,8,7) -178.6202 calculate D2E/DX2 analytically ! ! D68 D(18,6,8,21) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,7,8,6) -19.8596 calculate D2E/DX2 analytically ! ! D70 D(3,7,8,21) 161.4846 calculate D2E/DX2 analytically ! ! D71 D(19,7,8,6) 101.7036 calculate D2E/DX2 analytically ! ! D72 D(19,7,8,21) -76.9521 calculate D2E/DX2 analytically ! ! D73 D(20,7,8,6) -143.4966 calculate D2E/DX2 analytically ! ! D74 D(20,7,8,21) 37.8476 calculate D2E/DX2 analytically ! ! D75 D(5,9,10,3) 1.3694 calculate D2E/DX2 analytically ! ! D76 D(5,9,10,23) -120.4454 calculate D2E/DX2 analytically ! ! D77 D(5,9,10,24) 125.2742 calculate D2E/DX2 analytically ! ! D78 D(22,9,10,3) -178.6211 calculate D2E/DX2 analytically ! ! D79 D(22,9,10,23) 59.5641 calculate D2E/DX2 analytically ! ! D80 D(22,9,10,24) -54.7163 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.960520 -1.687789 -0.479679 2 6 0 -0.641165 -0.382371 0.253069 3 6 0 0.434771 0.543332 -0.326996 4 6 0 -0.825311 -0.466673 1.766176 5 6 0 0.073249 0.415700 2.585602 6 6 0 -0.511288 -1.728564 -1.915797 7 6 0 1.146931 0.125405 -1.615868 8 6 0 0.425843 -0.922283 -2.421030 9 6 0 1.007848 1.219801 2.081735 10 6 0 1.306748 1.367679 0.616728 11 6 0 -1.028569 0.882967 -0.472737 12 17 0 -1.782629 2.278144 0.355105 13 1 0 -0.482187 -2.518594 0.061423 14 1 0 -2.040907 -1.883981 -0.417429 15 1 0 -0.662453 -1.509194 2.074960 16 1 0 -1.874783 -0.250534 2.015942 17 1 0 -0.073313 0.373511 3.663086 18 1 0 -0.974600 -2.478792 -2.553231 19 1 0 2.145422 -0.257869 -1.355202 20 1 0 1.329767 1.016062 -2.234661 21 1 0 0.716017 -1.024231 -3.464691 22 1 0 1.613429 1.824733 2.753719 23 1 0 2.356474 1.088184 0.447381 24 1 0 1.240271 2.429548 0.336538 25 1 0 -1.469447 0.778110 -1.457841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530694 0.000000 3 C 2.635916 1.533310 0.000000 4 C 2.559936 1.526600 2.643726 0.000000 5 C 3.858665 2.566713 2.937722 1.502482 0.000000 6 C 1.505292 2.555989 2.929305 3.904856 5.020173 7 C 3.003323 2.635915 1.530695 3.959611 4.346195 8 C 2.505364 2.929303 2.555990 4.393821 5.194313 9 C 4.346194 2.937724 2.566712 2.510826 1.331892 10 C 3.959608 2.643726 1.526600 3.038380 2.510826 11 C 2.571666 1.509290 1.509290 2.622131 3.284171 12 Cl 4.135378 2.896842 2.896843 3.231346 3.447912 13 H 1.100832 2.150686 3.219794 2.689665 3.910252 14 H 1.099819 2.159555 3.468286 2.873076 4.333173 15 H 2.578163 2.142305 3.344571 1.099419 2.123024 16 H 3.021540 2.155671 3.384320 1.100223 2.136167 17 H 4.711539 3.538648 4.025884 2.206735 1.088225 18 H 2.219347 3.518732 4.009449 4.767408 5.990298 19 H 3.529602 3.219798 2.150688 4.314146 4.503058 20 H 3.954262 3.468283 2.159555 4.780121 5.017390 21 H 3.487318 4.009447 3.518733 5.481654 6.252407 22 H 5.423826 4.025886 3.538648 3.489017 2.094228 23 H 4.423564 3.344567 2.142304 3.778963 3.199584 24 H 4.739426 3.384325 2.155671 3.833874 3.236635 25 H 2.701197 2.227101 2.227101 3.515491 4.342889 6 7 8 9 10 6 C 0.000000 7 C 2.505364 0.000000 8 C 1.335502 1.505292 0.000000 9 C 5.194313 3.858667 5.020174 0.000000 10 C 4.393820 2.559936 3.904855 1.502482 0.000000 11 C 3.028217 2.571663 3.028215 3.284171 2.622134 12 Cl 4.777762 4.135377 4.777761 3.447913 3.231353 13 H 2.129411 3.529598 3.087929 4.503051 4.314136 14 H 2.146857 3.954263 3.320262 5.017389 4.780122 15 H 3.999639 4.423573 4.662916 3.199589 3.778967 16 H 4.416136 4.739423 5.042901 3.236631 3.833869 17 H 5.977832 5.423828 6.240570 2.094228 3.489017 18 H 1.088036 3.487318 2.097960 6.252408 5.481654 19 H 3.087931 1.100832 2.129411 3.910258 2.689663 20 H 3.320261 1.099820 2.146856 4.333176 2.873079 21 H 2.097961 2.219346 1.088036 5.990299 4.767408 22 H 6.240570 4.711542 5.977833 1.088225 2.206735 23 H 4.662911 2.578165 3.999637 2.123023 1.099419 24 H 5.042902 3.021535 4.416134 2.136169 1.100223 25 H 2.722353 2.701191 2.722350 4.342889 3.515493 11 12 13 14 15 11 C 0.000000 12 Cl 1.788979 0.000000 13 H 3.486327 4.978564 0.000000 14 H 2.946843 4.241084 1.749755 0.000000 15 H 3.513863 4.307740 2.259583 2.872735 0.000000 16 H 2.862590 3.026728 3.302055 2.935480 1.748558 17 H 4.275171 4.182359 4.637179 5.061452 2.532550 18 H 3.953832 5.633805 2.660915 2.460175 4.738956 19 H 3.486326 4.978564 3.744600 4.587920 4.606081 20 H 2.946836 4.241079 4.587916 4.803543 5.377610 21 H 3.953830 5.633804 4.012767 4.198286 5.729145 22 H 4.275172 4.182361 5.523093 6.096303 4.093339 23 H 3.513865 4.307749 4.606062 5.377604 4.302244 24 H 2.862599 3.026746 5.246585 5.471848 4.707033 25 H 1.084343 2.373807 3.761795 2.914747 4.285287 16 17 18 19 20 16 H 0.000000 17 H 2.519486 0.000000 18 H 5.162635 6.898590 0.000000 19 H 5.246591 5.523101 4.012768 0.000000 20 H 5.471840 6.096304 4.198285 1.749755 0.000000 21 H 6.111317 7.306294 2.409293 2.660913 2.460174 22 H 4.125369 2.403767 7.306294 4.637184 5.061457 23 H 4.707025 4.093334 5.729140 2.259581 2.872748 24 H 4.439234 4.125374 6.111319 3.302043 2.935475 25 H 3.645487 5.323231 3.471622 3.761791 2.914734 21 22 23 24 25 21 H 0.000000 22 H 6.898592 0.000000 23 H 4.738956 2.532551 0.000000 24 H 5.162632 2.519486 1.748558 0.000000 25 H 3.471618 5.323231 4.285288 3.645493 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -1.591102 0.308080 -1.501663 2 6 0 -0.252521 0.203254 -0.766656 3 6 0 -0.252520 0.203264 0.766654 4 6 0 0.912752 0.840698 -1.519194 5 6 0 2.012056 1.407233 -0.665953 6 6 0 -2.794985 -0.040003 -0.667752 7 6 0 -1.591103 0.308092 1.501659 8 6 0 -2.794985 -0.039997 0.667750 9 6 0 2.012056 1.407242 0.665939 10 6 0 0.912748 0.840722 1.519186 11 6 0 -0.029540 -1.077552 0.000007 12 17 0 1.536624 -1.942178 0.000011 13 1 0 -1.706817 1.338161 -1.872304 14 1 0 -1.561305 -0.323204 -2.401772 15 1 0 0.514098 1.647201 -2.151136 16 1 0 1.336929 0.105865 -2.219612 17 1 0 2.854014 1.840948 -1.201893 18 1 0 -3.710156 -0.280893 -1.204647 19 1 0 -1.706821 1.338174 1.872296 20 1 0 -1.561306 -0.323188 2.401771 21 1 0 -3.710157 -0.280883 1.204646 22 1 0 2.854014 1.840963 1.201874 23 1 0 0.514090 1.647238 2.151108 24 1 0 1.336921 0.105904 2.219622 25 1 0 -0.833243 -1.805468 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011547 0.7234215 0.6812489 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.7117176791 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=492628377. SCF Done: E(RB3LYP) = -887.153374235 A.U. after 1 cycles Convg = 0.3841D-08 -V/T = 2.0064 Range of M.O.s used for correlation: 1 249 NBasis= 249 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 249 NOA= 48 NOB= 48 NVA= 201 NVB= 201 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111 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=485225700. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5. 75 vectors produced by pass 0 Test12= 1.24D-14 1.28D-09 XBig12= 1.30D+02 5.42D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.24D-14 1.28D-09 XBig12= 2.11D+01 8.42D-01. 75 vectors produced by pass 2 Test12= 1.24D-14 1.28D-09 XBig12= 1.54D-01 7.79D-02. 75 vectors produced by pass 3 Test12= 1.24D-14 1.28D-09 XBig12= 4.60D-04 2.74D-03. 75 vectors produced by pass 4 Test12= 1.24D-14 1.28D-09 XBig12= 5.87D-07 8.92D-05. 45 vectors produced by pass 5 Test12= 1.24D-14 1.28D-09 XBig12= 4.39D-10 2.44D-06. 8 vectors produced by pass 6 Test12= 1.24D-14 1.28D-09 XBig12= 4.28D-13 7.05D-08. 3 vectors produced by pass 7 Test12= 1.24D-14 1.28D-09 XBig12= 4.36D-16 2.33D-09. Inverted reduced A of dimension 431 with in-core refinement. Isotropic polarizability for W= 0.000000 112.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52777 -10.23436 -10.20827 -10.20806 -10.19500 Alpha occ. eigenvalues -- -10.19499 -10.19047 -10.19046 -10.18849 -10.18763 Alpha occ. eigenvalues -- -10.17960 -10.17871 -9.44386 -7.20778 -7.19811 Alpha occ. eigenvalues -- -7.19795 -0.90527 -0.82232 -0.80221 -0.77301 Alpha occ. eigenvalues -- -0.76750 -0.71683 -0.67302 -0.64636 -0.58756 Alpha occ. eigenvalues -- -0.56371 -0.51138 -0.50359 -0.47537 -0.47338 Alpha occ. eigenvalues -- -0.46654 -0.44259 -0.43804 -0.42936 -0.39882 Alpha occ. eigenvalues -- -0.39554 -0.38223 -0.37854 -0.37297 -0.36162 Alpha occ. eigenvalues -- -0.35708 -0.33331 -0.30263 -0.30165 -0.27428 Alpha occ. eigenvalues -- -0.25697 -0.24270 -0.23450 Alpha virt. eigenvalues -- 0.01679 0.03642 0.03794 0.08664 0.10193 Alpha virt. eigenvalues -- 0.11265 0.12247 0.12550 0.13615 0.15337 Alpha virt. eigenvalues -- 0.15904 0.16170 0.17236 0.18789 0.19252 Alpha virt. eigenvalues -- 0.19853 0.20436 0.21363 0.21827 0.23836 Alpha virt. eigenvalues -- 0.25655 0.26770 0.27140 0.27911 0.29761 Alpha virt. eigenvalues -- 0.34155 0.39839 0.41073 0.43263 0.45326 Alpha virt. eigenvalues -- 0.46036 0.49321 0.49342 0.50533 0.50571 Alpha virt. eigenvalues -- 0.51485 0.53490 0.55264 0.56839 0.57690 Alpha virt. eigenvalues -- 0.58201 0.59813 0.59979 0.61209 0.63067 Alpha virt. eigenvalues -- 0.64580 0.64729 0.66593 0.67007 0.67406 Alpha virt. eigenvalues -- 0.68868 0.70045 0.70415 0.70684 0.74758 Alpha virt. eigenvalues -- 0.78023 0.79659 0.80312 0.81156 0.83909 Alpha virt. eigenvalues -- 0.84672 0.85319 0.85549 0.86199 0.88152 Alpha virt. eigenvalues -- 0.88174 0.88848 0.90232 0.90515 0.91523 Alpha virt. eigenvalues -- 0.92076 0.93197 0.93564 0.93854 0.94129 Alpha virt. eigenvalues -- 0.96784 0.97855 0.99968 1.02304 1.07057 Alpha virt. eigenvalues -- 1.07969 1.09619 1.11015 1.11419 1.13616 Alpha virt. eigenvalues -- 1.18348 1.19838 1.23400 1.30897 1.31447 Alpha virt. eigenvalues -- 1.34161 1.37700 1.40364 1.43049 1.45350 Alpha virt. eigenvalues -- 1.49712 1.51047 1.57714 1.64705 1.64859 Alpha virt. eigenvalues -- 1.69338 1.72652 1.73176 1.75407 1.75449 Alpha virt. eigenvalues -- 1.77151 1.79614 1.81670 1.83973 1.84092 Alpha virt. eigenvalues -- 1.85658 1.86928 1.87141 1.89003 1.89043 Alpha virt. eigenvalues -- 1.90699 1.91753 1.97843 1.98634 1.99720 Alpha virt. eigenvalues -- 2.01192 2.03951 2.04058 2.10663 2.11336 Alpha virt. eigenvalues -- 2.13939 2.15776 2.15963 2.18624 2.19044 Alpha virt. eigenvalues -- 2.20602 2.22508 2.22962 2.24497 2.26762 Alpha virt. eigenvalues -- 2.28969 2.33580 2.34330 2.35820 2.39695 Alpha virt. eigenvalues -- 2.39839 2.41442 2.43309 2.44418 2.45603 Alpha virt. eigenvalues -- 2.45720 2.47385 2.49252 2.52772 2.54170 Alpha virt. eigenvalues -- 2.55300 2.56619 2.56764 2.59301 2.63020 Alpha virt. eigenvalues -- 2.63675 2.64224 2.66547 2.68650 2.69576 Alpha virt. eigenvalues -- 2.73601 2.77583 2.78276 2.79437 2.80319 Alpha virt. eigenvalues -- 2.82246 2.83865 2.84760 2.90478 2.90527 Alpha virt. eigenvalues -- 2.92805 2.97846 2.98386 3.10489 3.16641 Alpha virt. eigenvalues -- 3.20871 3.26775 3.28380 3.29234 3.30320 Alpha virt. eigenvalues -- 3.32601 3.34196 3.39250 3.42968 3.44741 Alpha virt. eigenvalues -- 3.47128 3.48222 3.61046 3.62412 4.11580 Alpha virt. eigenvalues -- 4.20992 4.26729 4.33447 4.35425 4.40315 Alpha virt. eigenvalues -- 4.50372 4.50679 4.56428 4.70022 4.71041 Alpha virt. eigenvalues -- 4.90136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.944711 0.376093 -0.031041 -0.031511 0.002619 0.372701 2 C 0.376093 5.028152 0.343300 0.375595 -0.033681 -0.033528 3 C -0.031041 0.343300 5.028152 -0.031126 -0.008464 -0.012677 4 C -0.031511 0.375595 -0.031126 4.957596 0.368307 0.003587 5 C 0.002619 -0.033681 -0.008464 0.368307 4.807937 -0.000113 6 C 0.372701 -0.033528 -0.012677 0.003587 -0.000113 4.844529 7 C -0.025942 -0.031041 0.376093 0.002357 0.000336 -0.046134 8 C -0.046134 -0.012677 -0.033527 0.000491 -0.000014 0.691453 9 C 0.000336 -0.008464 -0.033681 -0.039561 0.706334 -0.000014 10 C 0.002357 -0.031126 0.375596 -0.031270 -0.039561 0.000491 11 C -0.030966 0.176044 0.176044 -0.028570 -0.001958 -0.005429 12 Cl 0.002103 -0.044418 -0.044418 -0.004230 -0.001722 0.000098 13 H 0.369772 -0.033872 -0.003307 -0.009549 0.000151 -0.035260 14 H 0.366386 -0.035064 0.005312 -0.000768 -0.000025 -0.032689 15 H -0.007780 -0.042286 -0.000403 0.372462 -0.033912 0.000309 16 H -0.000508 -0.029278 0.003930 0.364178 -0.033707 -0.000122 17 H -0.000106 0.004259 0.000096 -0.051157 0.369657 0.000002 18 H -0.047781 0.003883 0.000050 -0.000125 0.000001 0.371015 19 H 0.001556 -0.003307 -0.033872 0.000135 0.000021 -0.004173 20 H 0.000292 0.005312 -0.035064 -0.000116 -0.000009 0.002815 21 H 0.006119 0.000050 0.003883 0.000003 0.000000 -0.038210 22 H 0.000000 0.000096 0.004259 0.006549 -0.036715 0.000000 23 H 0.000044 -0.000403 -0.042286 0.000879 -0.000331 -0.000007 24 H -0.000145 0.003930 -0.029278 0.000617 -0.000349 -0.000010 25 H -0.008238 -0.030059 -0.030059 0.001577 -0.000137 0.007280 7 8 9 10 11 12 1 C -0.025942 -0.046134 0.000336 0.002357 -0.030966 0.002103 2 C -0.031041 -0.012677 -0.008464 -0.031126 0.176044 -0.044418 3 C 0.376093 -0.033527 -0.033681 0.375596 0.176044 -0.044418 4 C 0.002357 0.000491 -0.039561 -0.031270 -0.028570 -0.004230 5 C 0.000336 -0.000014 0.706334 -0.039561 -0.001958 -0.001722 6 C -0.046134 0.691453 -0.000014 0.000491 -0.005429 0.000098 7 C 4.944712 0.372701 0.002619 -0.031511 -0.030966 0.002103 8 C 0.372701 4.844529 -0.000113 0.003587 -0.005429 0.000098 9 C 0.002619 -0.000113 4.807938 0.368307 -0.001958 -0.001722 10 C -0.031511 0.003587 0.368307 4.957595 -0.028570 -0.004230 11 C -0.030966 -0.005429 -0.001958 -0.028570 5.404562 0.237613 12 Cl 0.002103 0.000098 -0.001722 -0.004230 0.237613 16.953253 13 H 0.001556 -0.004173 0.000021 0.000135 0.006366 -0.000118 14 H 0.000292 0.002815 -0.000009 -0.000116 -0.009403 0.000343 15 H 0.000044 -0.000007 -0.000331 0.000879 0.005746 0.000152 16 H -0.000145 -0.000010 -0.000349 0.000617 -0.013597 0.006543 17 H 0.000000 0.000000 -0.036715 0.006549 -0.000041 0.000061 18 H 0.006119 -0.038210 0.000000 0.000003 0.000166 0.000004 19 H 0.369772 -0.035260 0.000151 -0.009549 0.006366 -0.000118 20 H 0.366386 -0.032689 -0.000025 -0.000768 -0.009403 0.000343 21 H -0.047782 0.371015 0.000001 -0.000125 0.000166 0.000004 22 H -0.000106 0.000002 0.369657 -0.051157 -0.000041 0.000061 23 H -0.007780 0.000309 -0.033912 0.372462 0.005746 0.000152 24 H -0.000508 -0.000122 -0.033707 0.364178 -0.013596 0.006542 25 H -0.008238 0.007280 -0.000137 0.001577 0.389077 -0.046166 13 14 15 16 17 18 1 C 0.369772 0.366386 -0.007780 -0.000508 -0.000106 -0.047781 2 C -0.033872 -0.035064 -0.042286 -0.029278 0.004259 0.003883 3 C -0.003307 0.005312 -0.000403 0.003930 0.000096 0.000050 4 C -0.009549 -0.000768 0.372462 0.364178 -0.051157 -0.000125 5 C 0.000151 -0.000025 -0.033912 -0.033707 0.369657 0.000001 6 C -0.035260 -0.032689 0.000309 -0.000122 0.000002 0.371015 7 C 0.001556 0.000292 0.000044 -0.000145 0.000000 0.006119 8 C -0.004173 0.002815 -0.000007 -0.000010 0.000000 -0.038210 9 C 0.000021 -0.000009 -0.000331 -0.000349 -0.036715 0.000000 10 C 0.000135 -0.000116 0.000879 0.000617 0.006549 0.000003 11 C 0.006366 -0.009403 0.005746 -0.013597 -0.000041 0.000166 12 Cl -0.000118 0.000343 0.000152 0.006543 0.000061 0.000004 13 H 0.626788 -0.042121 0.007771 -0.000261 -0.000016 0.001523 14 H -0.042121 0.639003 -0.000557 0.001926 0.000004 -0.004324 15 H 0.007771 -0.000557 0.636203 -0.041544 -0.001253 -0.000006 16 H -0.000261 0.001926 -0.041544 0.621375 -0.001278 0.000004 17 H -0.000016 0.000004 -0.001253 -0.001278 0.642882 0.000000 18 H 0.001523 -0.004324 -0.000006 0.000004 0.000000 0.635653 19 H 0.000210 -0.000047 -0.000014 0.000000 0.000000 -0.000166 20 H -0.000047 0.000042 -0.000001 0.000005 0.000000 -0.000153 21 H -0.000166 -0.000153 0.000000 0.000000 0.000000 -0.010178 22 H 0.000000 0.000000 -0.000163 -0.000144 -0.010687 0.000000 23 H -0.000014 -0.000001 0.000059 -0.000030 -0.000163 0.000000 24 H 0.000000 0.000005 -0.000030 0.000119 -0.000144 0.000000 25 H 0.000298 0.001139 -0.000072 0.000393 0.000004 -0.000201 19 20 21 22 23 24 1 C 0.001556 0.000292 0.006119 0.000000 0.000044 -0.000145 2 C -0.003307 0.005312 0.000050 0.000096 -0.000403 0.003930 3 C -0.033872 -0.035064 0.003883 0.004259 -0.042286 -0.029278 4 C 0.000135 -0.000116 0.000003 0.006549 0.000879 0.000617 5 C 0.000021 -0.000009 0.000000 -0.036715 -0.000331 -0.000349 6 C -0.004173 0.002815 -0.038210 0.000000 -0.000007 -0.000010 7 C 0.369772 0.366386 -0.047782 -0.000106 -0.007780 -0.000508 8 C -0.035260 -0.032689 0.371015 0.000002 0.000309 -0.000122 9 C 0.000151 -0.000025 0.000001 0.369657 -0.033912 -0.033707 10 C -0.009549 -0.000768 -0.000125 -0.051157 0.372462 0.364178 11 C 0.006366 -0.009403 0.000166 -0.000041 0.005746 -0.013596 12 Cl -0.000118 0.000343 0.000004 0.000061 0.000152 0.006542 13 H 0.000210 -0.000047 -0.000166 0.000000 -0.000014 0.000000 14 H -0.000047 0.000042 -0.000153 0.000000 -0.000001 0.000005 15 H -0.000014 -0.000001 0.000000 -0.000163 0.000059 -0.000030 16 H 0.000000 0.000005 0.000000 -0.000144 -0.000030 0.000119 17 H 0.000000 0.000000 0.000000 -0.010687 -0.000163 -0.000144 18 H -0.000166 -0.000153 -0.010178 0.000000 0.000000 0.000000 19 H 0.626788 -0.042121 0.001523 -0.000016 0.007771 -0.000261 20 H -0.042121 0.639003 -0.004324 0.000004 -0.000557 0.001926 21 H 0.001523 -0.004324 0.635653 0.000000 -0.000006 0.000004 22 H -0.000016 0.000004 0.000000 0.642882 -0.001253 -0.001278 23 H 0.007771 -0.000557 -0.000006 -0.001253 0.636203 -0.041544 24 H -0.000261 0.001926 0.000004 -0.001278 -0.041544 0.621375 25 H 0.000298 0.001139 -0.000201 0.000004 -0.000072 0.000393 25 1 C -0.008238 2 C -0.030059 3 C -0.030059 4 C 0.001577 5 C -0.000137 6 C 0.007280 7 C -0.008238 8 C 0.007280 9 C -0.000137 10 C 0.001577 11 C 0.389077 12 Cl -0.046166 13 H 0.000298 14 H 0.001139 15 H -0.000072 16 H 0.000393 17 H 0.000004 18 H -0.000201 19 H 0.000298 20 H 0.001139 21 H -0.000201 22 H 0.000004 23 H -0.000072 24 H 0.000393 25 H 0.563453 Mulliken atomic charges: 1 1 C -0.214939 2 C 0.052487 3 C 0.052487 4 C -0.226350 5 C -0.064665 6 C -0.085917 7 C -0.214939 8 C -0.085917 9 C -0.064666 10 C -0.226349 11 C -0.227969 12 Cl -0.062332 13 H 0.114310 14 H 0.108008 15 H 0.104730 16 H 0.121884 17 H 0.078046 18 H 0.082723 19 H 0.114310 20 H 0.108008 21 H 0.082723 22 H 0.078046 23 H 0.104731 24 H 0.121884 25 H 0.149667 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007379 2 C 0.052487 3 C 0.052487 4 C 0.000264 5 C 0.013381 6 C -0.003194 7 C 0.007378 8 C -0.003194 9 C 0.013380 10 C 0.000265 11 C -0.078302 12 Cl -0.062332 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.118906 2 C -0.012561 3 C -0.012562 4 C 0.108753 5 C 0.010984 6 C 0.000196 7 C 0.118906 8 C 0.000196 9 C 0.010983 10 C 0.108754 11 C 0.274222 12 Cl -0.334613 13 H -0.047330 14 H -0.049872 15 H -0.035552 16 H -0.036417 17 H -0.011532 18 H -0.010185 19 H -0.047330 20 H -0.049872 21 H -0.010185 22 H -0.011531 23 H -0.035552 24 H -0.036417 25 H -0.010390 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.021704 2 C -0.012561 3 C -0.012562 4 C 0.036785 5 C -0.000548 6 C -0.009989 7 C 0.021704 8 C -0.009989 9 C -0.000548 10 C 0.036785 11 C 0.263832 12 Cl -0.334613 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2041.7462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6370 Y= 1.4852 Z= 0.0000 Tot= 2.2103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.3718 YY= -81.7693 ZZ= -73.6259 XY= 3.7651 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2172 YY= -4.1803 ZZ= 3.9631 XY= 3.7651 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5755 YYY= -4.7463 ZZZ= 0.0000 XYY= -0.0181 XXY= -0.0476 XXZ= 0.0000 XZZ= 0.2499 YZZ= 1.5001 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1408.1599 YYYY= -685.2018 ZZZZ= -633.7478 XXXY= 13.9739 XXXZ= -0.0001 YYYX= -10.4319 YYYZ= 0.0002 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -353.5593 XXZZ= -328.6884 YYZZ= -212.2980 XXYZ= 0.0001 YYXZ= 0.0001 ZZXY= 1.7781 N-N= 8.087117176791D+02 E-N=-3.698873723335D+03 KE= 8.815270218249D+02 Exact polarizability: 121.932 1.770 92.021 0.000 0.000 124.145 Approx polarizability: 160.032 -3.667 138.599 0.000 0.000 209.642 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 --- -5.5005 0.0025 0.0030 0.0032 7.5204 10.6330 Low frequencies --- 90.2542 125.6212 158.1287 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 -- 90.2325 125.6136 158.1243 Red. masses -- 2.6012 2.6568 3.1849 Frc consts -- 0.0125 0.0247 0.0469 IR Inten -- 0.2025 0.3012 0.1993 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.00 -0.12 -0.04 -0.02 -0.06 -0.03 2 6 0.03 -0.05 0.00 -0.02 -0.05 0.00 0.00 0.03 -0.05 3 6 0.03 -0.05 0.00 -0.02 -0.05 0.00 0.00 -0.03 -0.05 4 6 0.05 -0.09 -0.01 -0.03 -0.02 0.00 -0.09 0.20 -0.03 5 6 -0.10 0.19 0.00 -0.02 -0.03 0.00 -0.04 0.10 -0.02 6 6 0.02 0.06 0.00 -0.06 0.18 0.00 -0.01 -0.04 0.00 7 6 0.03 0.01 0.00 0.00 -0.12 0.04 0.02 0.06 -0.03 8 6 0.02 0.06 0.00 -0.06 0.18 0.00 0.01 0.04 0.00 9 6 -0.10 0.19 0.00 -0.02 -0.03 0.00 0.04 -0.10 -0.02 10 6 0.05 -0.09 0.01 -0.03 -0.02 0.00 0.09 -0.20 -0.03 11 6 -0.02 -0.05 0.00 0.03 -0.04 0.00 0.00 0.00 -0.09 12 17 -0.02 -0.07 0.00 0.09 0.05 0.00 0.00 0.00 0.13 13 1 0.08 0.02 0.01 0.07 -0.20 -0.28 -0.07 -0.09 -0.10 14 1 0.00 0.01 0.00 -0.04 -0.33 0.10 -0.01 -0.12 0.01 15 1 0.05 -0.26 -0.21 -0.04 -0.01 0.03 -0.18 0.30 0.15 16 1 0.21 -0.19 0.19 -0.03 0.00 -0.02 -0.11 0.35 -0.20 17 1 -0.20 0.38 0.00 -0.02 -0.04 0.00 -0.08 0.18 -0.01 18 1 0.01 0.10 0.00 -0.12 0.41 0.01 -0.01 -0.07 0.02 19 1 0.08 0.02 -0.01 0.07 -0.20 0.28 0.07 0.09 -0.10 20 1 0.00 0.01 0.00 -0.04 -0.33 -0.10 0.01 0.12 0.01 21 1 0.01 0.10 0.00 -0.12 0.41 -0.01 0.01 0.07 0.02 22 1 -0.20 0.38 0.00 -0.02 -0.04 0.00 0.08 -0.18 -0.01 23 1 0.05 -0.26 0.21 -0.04 -0.01 -0.03 0.18 -0.30 0.15 24 1 0.21 -0.19 -0.19 -0.03 0.00 0.02 0.11 -0.35 -0.20 25 1 -0.03 -0.04 0.00 0.07 -0.08 0.00 0.00 0.00 -0.17 4 5 6 A A A Frequencies -- 167.7379 173.7945 263.8103 Red. masses -- 3.3555 3.7426 3.3300 Frc consts -- 0.0556 0.0666 0.1365 IR Inten -- 0.0680 1.0344 2.9548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.22 0.02 0.04 -0.11 -0.04 -0.03 0.12 0.07 2 6 -0.01 0.03 -0.04 0.03 0.04 0.00 0.00 -0.08 0.01 3 6 0.01 -0.03 -0.04 0.03 0.04 0.00 0.00 -0.08 -0.01 4 6 0.00 -0.01 -0.06 -0.03 0.18 0.01 -0.08 0.06 0.01 5 6 0.00 0.00 -0.08 0.02 0.10 0.00 -0.05 0.00 0.00 6 6 -0.01 0.11 -0.01 0.03 0.01 0.00 -0.06 0.06 0.00 7 6 0.02 -0.22 0.02 0.04 -0.11 0.04 -0.03 0.12 -0.07 8 6 0.01 -0.11 -0.01 0.03 0.01 0.00 -0.06 0.06 0.00 9 6 0.00 0.00 -0.08 0.02 0.10 0.00 -0.05 0.00 0.00 10 6 0.00 0.01 -0.06 -0.03 0.18 -0.01 -0.08 0.06 -0.01 11 6 0.00 0.00 -0.06 0.05 0.05 0.00 0.07 -0.10 0.00 12 17 0.00 0.00 0.14 -0.07 -0.18 0.00 0.14 -0.12 0.00 13 1 0.03 0.31 0.25 0.00 -0.18 -0.23 0.06 0.22 0.32 14 1 -0.09 0.41 -0.11 0.06 -0.27 0.08 -0.10 0.34 -0.08 15 1 0.02 -0.03 -0.10 -0.11 0.27 0.17 -0.16 0.13 0.15 16 1 -0.01 -0.05 -0.03 -0.07 0.30 -0.14 -0.10 0.18 -0.13 17 1 0.01 -0.01 -0.08 0.04 0.05 -0.01 -0.04 -0.02 0.00 18 1 -0.03 0.20 -0.03 0.00 0.08 0.01 -0.04 0.05 -0.03 19 1 -0.03 -0.31 0.25 0.00 -0.18 0.23 0.06 0.22 -0.32 20 1 0.09 -0.41 -0.11 0.06 -0.27 -0.08 -0.10 0.34 0.08 21 1 0.03 -0.20 -0.03 0.00 0.08 -0.01 -0.04 0.05 0.03 22 1 -0.01 0.01 -0.08 0.04 0.05 0.01 -0.04 -0.02 0.00 23 1 -0.02 0.03 -0.10 -0.11 0.27 -0.17 -0.16 0.13 -0.15 24 1 0.01 0.05 -0.03 -0.07 0.30 0.14 -0.10 0.18 0.13 25 1 0.00 0.00 -0.06 -0.01 0.12 0.00 0.10 -0.13 0.00 7 8 9 A A A Frequencies -- 318.5727 373.2892 395.8079 Red. masses -- 3.5866 2.1230 2.3915 Frc consts -- 0.2145 0.1743 0.2207 IR Inten -- 0.0949 0.0259 0.1269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 -0.02 0.01 0.00 0.01 -0.04 -0.02 -0.05 2 6 0.02 0.01 -0.16 0.01 0.00 0.00 -0.04 -0.01 0.00 3 6 -0.02 -0.01 -0.16 -0.01 0.00 0.00 0.04 0.01 0.00 4 6 0.14 -0.01 -0.04 0.02 -0.02 -0.01 -0.03 -0.01 0.03 5 6 0.06 -0.01 0.11 -0.10 0.20 -0.01 -0.04 0.01 0.02 6 6 -0.03 0.00 0.15 0.01 -0.02 0.00 -0.08 0.21 -0.02 7 6 0.10 0.03 -0.02 -0.01 0.00 0.01 0.04 0.02 -0.05 8 6 0.03 0.00 0.15 -0.01 0.02 0.00 0.08 -0.21 -0.02 9 6 -0.06 0.01 0.11 0.10 -0.20 -0.01 0.04 -0.01 0.02 10 6 -0.14 0.01 -0.04 -0.02 0.02 -0.01 0.03 0.01 0.03 11 6 0.00 0.00 -0.18 0.00 0.00 0.01 0.00 0.00 0.04 12 17 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.15 -0.06 -0.07 0.00 0.01 0.03 0.09 -0.13 -0.37 14 1 -0.24 -0.10 0.02 0.02 0.02 0.00 -0.09 -0.30 0.13 15 1 0.26 -0.02 -0.13 0.02 -0.26 -0.30 -0.03 -0.03 0.01 16 1 0.24 -0.05 0.06 0.23 -0.17 0.27 0.00 -0.01 0.04 17 1 0.12 -0.03 0.19 -0.16 0.33 0.00 -0.06 0.02 -0.01 18 1 -0.07 -0.01 0.22 0.02 -0.03 0.00 -0.13 0.36 0.01 19 1 0.15 0.06 -0.07 0.00 -0.01 0.03 -0.09 0.13 -0.37 20 1 0.24 0.10 0.02 -0.02 -0.02 0.00 0.09 0.30 0.13 21 1 0.07 0.01 0.22 -0.02 0.03 0.00 0.13 -0.36 0.01 22 1 -0.12 0.03 0.19 0.16 -0.33 0.00 0.06 -0.02 -0.01 23 1 -0.26 0.02 -0.13 -0.02 0.26 -0.30 0.03 0.03 0.01 24 1 -0.24 0.05 0.06 -0.23 0.17 0.27 0.00 0.01 0.04 25 1 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.11 10 11 12 A A A Frequencies -- 413.8262 442.8501 451.9962 Red. masses -- 3.8264 5.4003 3.7162 Frc consts -- 0.3861 0.6240 0.4473 IR Inten -- 0.5873 0.2120 0.2373 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 -0.03 -0.05 -0.05 0.08 0.16 -0.03 0.10 2 6 0.03 -0.14 0.00 0.02 -0.15 0.02 0.11 0.10 0.08 3 6 0.03 -0.14 0.00 0.02 -0.15 -0.02 -0.11 -0.10 0.08 4 6 -0.09 0.02 0.02 0.10 0.04 0.15 0.08 0.05 -0.06 5 6 -0.08 -0.02 0.00 0.23 0.13 0.01 0.09 0.02 -0.11 6 6 0.18 0.03 0.00 -0.16 -0.02 0.00 0.09 0.09 0.07 7 6 0.13 0.01 0.03 -0.05 -0.05 -0.08 -0.16 0.03 0.10 8 6 0.18 0.03 0.00 -0.16 -0.02 0.00 -0.09 -0.09 0.07 9 6 -0.08 -0.02 0.00 0.23 0.13 -0.01 -0.09 -0.02 -0.11 10 6 -0.09 0.02 -0.02 0.10 0.04 -0.15 -0.08 -0.05 -0.06 11 6 -0.07 -0.14 0.00 -0.08 -0.18 0.00 0.00 0.00 -0.08 12 17 -0.09 0.09 0.00 -0.07 0.07 0.00 0.00 0.00 -0.01 13 1 0.20 0.06 0.08 0.00 0.00 0.20 0.15 -0.13 -0.17 14 1 0.09 0.10 -0.09 -0.11 0.05 0.01 0.15 -0.25 0.25 15 1 -0.24 0.13 0.26 -0.02 0.09 0.30 0.06 0.01 -0.10 16 1 -0.12 0.23 -0.22 0.10 0.19 -0.01 -0.01 -0.05 -0.03 17 1 -0.11 0.03 0.01 0.13 0.17 -0.12 0.15 0.03 -0.02 18 1 0.16 0.04 0.04 -0.15 0.10 -0.07 0.15 0.16 -0.06 19 1 0.20 0.06 -0.08 0.00 0.00 -0.20 -0.15 0.13 -0.17 20 1 0.09 0.10 0.09 -0.11 0.05 -0.01 -0.15 0.25 0.25 21 1 0.16 0.04 -0.04 -0.15 0.10 0.07 -0.15 -0.16 -0.06 22 1 -0.11 0.03 -0.01 0.13 0.17 0.12 -0.15 -0.03 -0.02 23 1 -0.24 0.13 -0.26 -0.02 0.09 -0.30 -0.06 -0.01 -0.10 24 1 -0.12 0.23 0.22 0.10 0.19 0.01 0.01 0.05 -0.03 25 1 -0.09 -0.12 0.00 -0.09 -0.17 0.00 0.00 0.00 -0.38 13 14 15 A A A Frequencies -- 532.9673 548.7983 643.5213 Red. masses -- 3.1774 4.7101 2.7234 Frc consts -- 0.5318 0.8358 0.6645 IR Inten -- 0.1056 3.3573 1.3391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.02 0.05 -0.07 0.22 0.08 -0.02 0.14 2 6 -0.08 0.18 0.10 0.17 0.00 -0.01 -0.03 0.07 0.12 3 6 0.08 -0.18 0.10 0.17 0.00 0.01 -0.03 0.07 -0.12 4 6 -0.06 -0.03 0.06 0.03 0.01 -0.20 -0.08 0.00 0.15 5 6 -0.02 -0.05 -0.01 -0.08 -0.04 -0.01 -0.02 0.02 0.01 6 6 -0.04 -0.06 -0.05 -0.12 -0.03 0.01 0.03 -0.01 0.01 7 6 0.06 -0.02 -0.02 0.05 -0.07 -0.22 0.08 -0.02 -0.14 8 6 0.04 0.06 -0.05 -0.12 -0.03 -0.01 0.03 -0.01 -0.01 9 6 0.02 0.05 -0.01 -0.08 -0.04 0.01 -0.02 0.02 -0.01 10 6 0.06 0.03 0.06 0.03 0.01 0.20 -0.08 0.00 -0.15 11 6 0.00 0.00 -0.21 0.13 0.04 0.00 0.02 -0.01 0.00 12 17 0.00 0.00 0.03 -0.08 0.04 0.00 0.00 0.00 0.00 13 1 -0.18 -0.06 -0.18 0.03 -0.05 0.28 0.03 -0.04 0.10 14 1 0.15 -0.11 0.08 0.07 0.02 0.15 0.21 -0.03 0.15 15 1 0.11 -0.11 -0.14 -0.02 0.05 -0.11 -0.05 -0.15 -0.05 16 1 -0.12 -0.25 0.25 0.06 0.08 -0.25 -0.07 -0.17 0.33 17 1 -0.03 -0.11 -0.07 -0.02 0.00 0.13 0.09 -0.32 -0.07 18 1 -0.06 -0.11 0.00 -0.11 0.29 -0.14 0.01 0.23 -0.07 19 1 0.18 0.06 -0.18 0.03 -0.05 -0.28 0.03 -0.04 -0.10 20 1 -0.15 0.11 0.08 0.07 0.02 -0.15 0.21 -0.03 -0.15 21 1 0.06 0.11 0.00 -0.11 0.29 0.14 0.01 0.23 0.07 22 1 0.03 0.11 -0.07 -0.02 0.00 -0.13 0.09 -0.32 0.07 23 1 -0.11 0.11 -0.14 -0.02 0.05 0.11 -0.05 -0.15 0.05 24 1 0.12 0.25 0.25 0.06 0.08 0.25 -0.07 -0.17 -0.33 25 1 0.00 0.00 -0.39 0.06 0.12 0.00 0.01 0.01 0.00 16 17 18 A A A Frequencies -- 671.5459 674.8319 689.4780 Red. masses -- 1.3211 4.6870 1.2330 Frc consts -- 0.3510 1.2576 0.3454 IR Inten -- 6.8123 2.6477 53.3587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.06 -0.12 0.03 -0.03 0.00 -0.02 -0.03 2 6 -0.01 -0.04 -0.04 -0.03 0.10 0.09 -0.02 0.02 -0.01 3 6 -0.01 -0.04 0.04 0.03 -0.10 0.09 -0.02 0.02 0.01 4 6 0.00 0.04 -0.03 0.12 0.10 -0.05 0.00 -0.02 0.02 5 6 -0.01 0.05 0.00 0.19 0.08 -0.08 0.02 -0.03 0.00 6 6 0.02 -0.02 0.00 -0.13 -0.04 -0.06 0.03 -0.05 0.00 7 6 -0.02 -0.02 0.06 0.12 -0.03 -0.03 0.00 -0.02 0.03 8 6 0.02 -0.02 0.00 0.13 0.04 -0.06 0.03 -0.05 0.00 9 6 -0.01 0.05 0.00 -0.19 -0.08 -0.08 0.02 -0.03 0.00 10 6 0.00 0.04 0.03 -0.12 -0.10 -0.05 0.00 -0.02 -0.02 11 6 0.01 -0.01 0.00 0.00 0.00 0.26 0.01 0.05 0.00 12 17 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 13 1 -0.04 0.04 0.12 -0.19 0.00 -0.09 -0.11 0.04 0.17 14 1 -0.06 0.13 -0.16 0.02 0.00 -0.01 0.03 0.15 -0.15 15 1 -0.01 -0.09 -0.19 0.11 0.05 -0.10 0.04 0.05 0.08 16 1 0.16 -0.01 0.11 0.02 0.00 -0.01 -0.08 -0.01 -0.04 17 1 0.26 -0.46 0.02 0.30 0.11 0.14 -0.15 0.28 -0.02 18 1 -0.07 0.24 0.04 -0.21 -0.08 0.09 -0.13 0.51 0.02 19 1 -0.04 0.04 -0.12 0.19 0.00 -0.09 -0.11 0.04 -0.17 20 1 -0.06 0.13 0.16 -0.02 0.00 -0.01 0.03 0.15 0.15 21 1 -0.07 0.24 -0.04 0.21 0.08 0.09 -0.13 0.51 -0.02 22 1 0.26 -0.46 -0.02 -0.30 -0.11 0.14 -0.15 0.28 0.02 23 1 -0.01 -0.09 0.19 -0.11 -0.05 -0.10 0.04 0.05 -0.08 24 1 0.16 -0.01 -0.11 -0.02 0.00 -0.01 -0.08 -0.01 0.04 25 1 0.01 -0.02 0.00 0.00 0.00 0.39 0.02 0.05 0.00 19 20 21 A A A Frequencies -- 770.8594 818.5837 872.5129 Red. masses -- 4.1488 3.1107 4.3709 Frc consts -- 1.4525 1.2281 1.9605 IR Inten -- 25.1303 0.0392 0.0195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.06 0.02 0.11 -0.09 -0.01 0.05 -0.17 2 6 0.02 -0.07 -0.03 -0.06 0.10 -0.05 0.03 -0.06 0.01 3 6 0.02 -0.07 0.03 0.06 -0.10 -0.05 -0.03 0.06 0.01 4 6 -0.04 -0.03 0.13 -0.03 0.02 -0.03 0.04 -0.06 0.24 5 6 -0.02 -0.02 0.01 -0.04 -0.03 0.02 0.10 0.09 -0.15 6 6 -0.03 0.05 -0.01 0.18 -0.02 0.09 0.05 -0.01 0.09 7 6 -0.02 -0.03 0.06 -0.02 -0.11 -0.09 0.01 -0.05 -0.17 8 6 -0.03 0.05 0.01 -0.18 0.02 0.09 -0.05 0.01 0.09 9 6 -0.02 -0.02 -0.01 0.04 0.03 0.02 -0.10 -0.09 -0.15 10 6 -0.04 -0.03 -0.13 0.03 -0.02 -0.03 -0.04 0.06 0.24 11 6 0.41 0.15 0.00 0.00 0.00 0.15 0.00 0.00 -0.08 12 17 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.16 0.06 0.13 -0.17 -0.01 -0.36 0.01 0.06 -0.15 14 1 -0.19 0.13 -0.18 -0.03 -0.15 0.08 -0.11 0.01 -0.14 15 1 0.02 -0.06 0.06 0.10 0.04 -0.10 -0.16 -0.05 0.39 16 1 -0.01 -0.05 0.16 0.00 -0.02 0.03 -0.09 0.06 0.03 17 1 -0.10 0.03 -0.07 -0.06 -0.06 -0.01 0.04 0.14 -0.19 18 1 0.04 -0.31 0.04 0.26 -0.08 -0.03 0.02 -0.09 0.17 19 1 0.16 0.06 -0.13 0.17 0.01 -0.36 -0.01 -0.06 -0.15 20 1 -0.19 0.13 0.18 0.03 0.15 0.08 0.11 -0.01 -0.14 21 1 0.04 -0.31 -0.04 -0.26 0.08 -0.03 -0.02 0.09 0.17 22 1 -0.10 0.03 0.07 0.06 0.06 -0.01 -0.04 -0.14 -0.19 23 1 0.02 -0.06 -0.06 -0.10 -0.04 -0.10 0.16 0.05 0.39 24 1 -0.01 -0.05 -0.16 0.00 0.02 0.03 0.09 -0.06 0.03 25 1 0.38 0.19 0.00 0.00 0.00 0.47 0.00 0.00 -0.08 22 23 24 A A A Frequencies -- 901.5429 930.0983 944.9653 Red. masses -- 3.4252 3.4516 1.7736 Frc consts -- 1.6402 1.7593 0.9331 IR Inten -- 2.1593 7.2810 0.5222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.09 -0.07 -0.07 0.14 -0.02 0.07 0.06 2 6 -0.09 -0.01 0.02 0.00 -0.05 -0.11 -0.03 -0.01 0.02 3 6 -0.09 -0.01 -0.02 0.00 -0.05 0.11 0.03 0.01 0.02 4 6 -0.10 0.02 -0.13 0.04 -0.05 0.07 0.05 -0.11 -0.05 5 6 0.15 0.03 -0.05 -0.03 0.02 0.02 0.00 0.04 0.03 6 6 0.13 0.05 0.04 0.11 0.05 0.05 0.00 -0.03 -0.03 7 6 -0.08 -0.04 -0.09 -0.07 -0.07 -0.14 0.02 -0.07 0.06 8 6 0.13 0.05 -0.04 0.11 0.05 -0.05 0.00 0.03 -0.03 9 6 0.15 0.03 0.05 -0.03 0.02 -0.02 0.00 -0.04 0.03 10 6 -0.10 0.02 0.13 0.04 -0.05 -0.07 -0.05 0.11 -0.05 11 6 0.10 -0.07 0.00 -0.13 0.25 0.00 0.00 0.00 -0.07 12 17 -0.02 0.00 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 13 1 -0.09 -0.03 0.13 -0.11 -0.05 0.18 -0.05 -0.04 -0.21 14 1 -0.22 -0.02 0.07 -0.38 -0.04 0.11 0.07 -0.16 0.22 15 1 -0.07 -0.10 -0.30 -0.03 0.03 0.22 -0.12 0.07 0.28 16 1 -0.23 -0.21 0.02 0.13 0.14 -0.07 -0.06 0.12 -0.34 17 1 0.04 0.22 -0.09 0.00 -0.14 -0.04 -0.06 0.24 0.10 18 1 0.12 -0.04 0.12 0.15 -0.04 0.05 0.04 -0.11 -0.07 19 1 -0.09 -0.03 -0.13 -0.11 -0.05 -0.18 0.05 0.04 -0.21 20 1 -0.22 -0.02 -0.07 -0.38 -0.04 -0.11 -0.07 0.16 0.22 21 1 0.12 -0.04 -0.12 0.15 -0.04 -0.05 -0.04 0.11 -0.07 22 1 0.04 0.22 0.09 0.00 -0.14 0.04 0.06 -0.24 0.10 23 1 -0.07 -0.10 0.30 -0.03 0.03 -0.22 0.12 -0.07 0.28 24 1 -0.23 -0.21 -0.02 0.13 0.14 0.07 0.06 -0.12 -0.34 25 1 0.15 -0.13 0.00 -0.14 0.26 0.00 0.00 0.00 0.19 25 26 27 A A A Frequencies -- 952.3217 958.4545 974.0272 Red. masses -- 2.3024 2.0468 2.2081 Frc consts -- 1.2303 1.1078 1.2343 IR Inten -- 2.3997 2.0064 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 0.03 0.00 -0.06 0.02 -0.05 -0.03 0.08 2 6 0.02 0.01 0.02 -0.01 -0.01 -0.01 -0.09 -0.05 -0.04 3 6 0.02 0.01 -0.02 -0.01 -0.01 0.01 0.09 0.05 -0.04 4 6 0.06 0.00 0.04 0.04 0.15 0.04 -0.05 0.03 0.04 5 6 -0.06 -0.02 0.02 -0.04 -0.10 0.03 0.10 0.05 -0.02 6 6 0.08 -0.04 0.03 0.02 0.03 0.01 0.08 0.00 -0.05 7 6 -0.11 0.10 -0.03 0.00 -0.06 -0.02 0.05 0.03 0.08 8 6 0.08 -0.04 -0.03 0.02 0.03 -0.01 -0.08 0.00 -0.05 9 6 -0.06 -0.02 -0.02 -0.04 -0.10 -0.03 -0.10 -0.05 -0.02 10 6 0.06 0.00 -0.04 0.04 0.15 -0.04 0.05 -0.03 0.04 11 6 0.12 -0.13 0.00 -0.05 -0.07 0.00 0.00 0.00 -0.10 12 17 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.28 -0.04 -0.30 0.03 0.00 0.16 -0.10 -0.04 0.07 14 1 -0.15 -0.20 0.24 -0.09 0.06 -0.06 -0.15 -0.05 0.09 15 1 0.09 0.06 0.09 0.30 0.05 -0.26 -0.07 -0.10 -0.10 16 1 0.14 0.10 -0.02 0.20 -0.04 0.32 -0.06 -0.09 0.16 17 1 -0.01 -0.06 0.07 -0.16 0.22 0.12 0.24 -0.10 0.10 18 1 -0.03 0.24 0.09 0.05 -0.10 0.02 0.16 0.21 -0.27 19 1 -0.28 -0.04 0.30 0.03 0.00 -0.16 0.10 0.04 0.07 20 1 -0.15 -0.20 -0.24 -0.09 0.06 0.06 0.15 0.05 0.09 21 1 -0.03 0.24 -0.09 0.05 -0.10 -0.02 -0.16 -0.21 -0.27 22 1 -0.01 -0.06 -0.07 -0.16 0.22 -0.12 -0.24 0.10 0.10 23 1 0.09 0.06 -0.09 0.30 0.05 0.26 0.07 0.10 -0.10 24 1 0.14 0.10 0.02 0.20 -0.04 -0.32 0.06 0.09 0.16 25 1 0.17 -0.18 0.00 -0.06 -0.06 0.00 0.00 0.00 0.48 28 29 30 A A A Frequencies -- 997.7494 1006.1843 1012.0554 Red. masses -- 1.1971 1.3452 2.0736 Frc consts -- 0.7021 0.8024 1.2514 IR Inten -- 0.7779 0.0458 6.2137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.01 -0.04 0.02 0.10 2 6 0.00 0.03 0.00 -0.02 -0.01 0.00 0.03 -0.01 -0.06 3 6 0.00 -0.03 0.00 0.02 0.01 0.00 -0.03 0.01 -0.06 4 6 0.02 -0.02 0.00 -0.03 0.01 -0.01 0.07 0.05 0.09 5 6 0.00 -0.03 0.00 0.07 -0.07 0.01 -0.04 -0.06 -0.07 6 6 0.03 -0.06 0.00 0.00 0.05 0.01 -0.02 -0.01 -0.06 7 6 0.01 0.03 -0.01 0.00 0.03 -0.01 0.04 -0.02 0.10 8 6 -0.03 0.06 0.00 0.00 -0.05 0.01 0.02 0.01 -0.06 9 6 0.00 0.03 0.00 -0.07 0.07 0.01 0.04 0.06 -0.07 10 6 -0.02 0.02 0.00 0.03 -0.01 -0.01 -0.07 -0.05 0.09 11 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.04 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.12 -0.01 0.07 0.05 0.01 0.07 -0.08 -0.04 -0.08 14 1 -0.01 0.04 -0.06 -0.03 0.04 -0.05 -0.11 -0.11 0.19 15 1 0.04 0.04 0.06 0.03 -0.02 -0.08 0.22 0.08 0.03 16 1 -0.02 0.01 -0.05 -0.09 -0.09 0.06 0.26 0.12 0.13 17 1 -0.17 0.27 -0.03 -0.22 0.56 0.06 -0.26 0.04 -0.33 18 1 -0.12 0.58 -0.03 0.09 -0.26 -0.01 0.07 -0.12 -0.16 19 1 0.12 0.01 0.07 -0.05 -0.01 0.07 0.08 0.04 -0.08 20 1 0.01 -0.04 -0.06 0.03 -0.04 -0.05 0.11 0.11 0.19 21 1 0.12 -0.58 -0.03 -0.09 0.26 -0.01 -0.07 0.12 -0.16 22 1 0.17 -0.27 -0.03 0.22 -0.56 0.06 0.26 -0.04 -0.33 23 1 -0.04 -0.04 0.06 -0.03 0.02 -0.08 -0.22 -0.08 0.03 24 1 0.02 -0.01 -0.05 0.09 0.09 0.06 -0.26 -0.12 0.13 25 1 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1039.9918 1042.8300 1057.8965 Red. masses -- 2.4290 1.8823 1.5684 Frc consts -- 1.5479 1.2061 1.0342 IR Inten -- 5.7178 4.6017 0.1399 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 0.02 0.06 0.09 0.00 -0.05 0.06 0.01 2 6 0.02 -0.11 -0.10 0.01 -0.08 -0.01 0.05 -0.06 0.00 3 6 0.02 -0.11 0.10 -0.01 0.08 -0.01 -0.05 0.06 0.00 4 6 -0.09 0.05 0.01 -0.03 0.06 0.00 -0.06 0.01 -0.01 5 6 0.05 -0.03 -0.01 0.03 -0.04 0.00 0.04 -0.01 0.02 6 6 -0.03 -0.07 -0.01 -0.06 -0.09 0.02 0.02 -0.04 -0.02 7 6 0.04 0.11 -0.02 -0.06 -0.09 0.00 0.05 -0.06 0.01 8 6 -0.03 -0.07 0.01 0.06 0.09 0.02 -0.02 0.04 -0.02 9 6 0.05 -0.03 0.01 -0.03 0.04 0.00 -0.04 0.01 0.02 10 6 -0.09 0.05 -0.01 0.03 -0.06 0.00 0.06 -0.01 -0.01 11 6 -0.02 0.10 0.00 0.00 0.00 -0.07 0.00 0.00 0.09 12 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.14 -0.01 -0.32 0.24 0.02 -0.23 -0.02 -0.01 -0.18 14 1 -0.03 -0.18 0.22 0.27 -0.12 0.15 -0.19 -0.11 0.12 15 1 -0.05 -0.12 -0.22 -0.02 -0.07 -0.16 -0.13 -0.10 -0.09 16 1 0.07 -0.05 0.21 0.06 -0.04 0.15 -0.06 -0.07 0.06 17 1 -0.11 0.13 -0.13 -0.02 0.06 0.00 0.05 0.08 0.11 18 1 -0.01 0.20 -0.16 -0.23 0.15 0.20 0.04 0.02 -0.07 19 1 0.14 -0.01 0.32 -0.24 -0.02 -0.23 0.02 0.01 -0.18 20 1 -0.03 -0.18 -0.22 -0.27 0.12 0.15 0.19 0.11 0.12 21 1 -0.01 0.20 0.16 0.23 -0.15 0.20 -0.04 -0.02 -0.07 22 1 -0.11 0.13 0.13 0.02 -0.06 0.00 -0.05 -0.08 0.11 23 1 -0.05 -0.12 0.22 0.02 0.07 -0.16 0.13 0.10 -0.09 24 1 0.07 -0.05 -0.21 -0.06 0.04 0.15 0.06 0.07 0.06 25 1 -0.03 0.10 0.00 0.00 0.00 0.36 0.00 0.00 -0.77 34 35 36 A A A Frequencies -- 1124.8994 1170.6829 1206.7525 Red. masses -- 2.4397 3.7511 1.1339 Frc consts -- 1.8189 3.0289 0.9729 IR Inten -- 0.9772 3.5155 1.8851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.05 -0.11 0.01 -0.08 -0.02 0.01 0.00 2 6 0.22 0.03 0.03 0.07 -0.10 0.23 0.00 -0.03 0.04 3 6 0.22 0.03 -0.03 -0.07 0.10 0.23 0.00 -0.03 -0.04 4 6 -0.07 0.01 0.03 0.07 0.07 -0.08 0.02 0.01 0.01 5 6 0.01 -0.03 -0.02 -0.05 -0.07 0.00 0.00 0.00 0.02 6 6 0.00 0.02 0.01 0.08 0.00 0.00 0.01 -0.02 0.01 7 6 -0.06 -0.01 0.05 0.11 -0.01 -0.08 -0.02 0.01 0.00 8 6 0.00 0.02 -0.01 -0.08 0.00 0.00 0.01 -0.02 -0.01 9 6 0.01 -0.03 0.02 0.05 0.07 0.00 0.00 0.00 -0.02 10 6 -0.07 0.01 -0.03 -0.07 -0.07 -0.08 0.02 0.01 -0.01 11 6 -0.05 -0.04 0.00 0.00 0.00 -0.14 -0.01 0.05 0.00 12 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.31 -0.01 0.03 -0.08 0.03 -0.01 0.23 0.02 -0.03 14 1 -0.14 0.03 -0.08 -0.31 -0.03 -0.06 -0.01 -0.03 0.04 15 1 -0.30 -0.19 -0.08 -0.16 -0.07 -0.11 -0.13 -0.07 0.00 16 1 -0.07 -0.09 0.13 0.36 0.15 0.02 -0.12 -0.07 0.02 17 1 -0.08 0.05 -0.10 -0.08 -0.06 -0.02 0.22 0.12 0.47 18 1 -0.09 -0.05 0.20 0.08 0.03 -0.03 -0.16 0.01 0.28 19 1 -0.31 -0.01 -0.03 0.08 -0.03 -0.01 0.23 0.02 0.03 20 1 -0.14 0.03 0.08 0.31 0.03 -0.06 -0.01 -0.03 -0.04 21 1 -0.09 -0.05 -0.20 -0.08 -0.03 -0.03 -0.16 0.01 -0.28 22 1 -0.08 0.05 0.10 0.08 0.06 -0.02 0.22 0.12 -0.47 23 1 -0.30 -0.19 0.08 0.16 0.07 -0.11 -0.13 -0.07 0.00 24 1 -0.07 -0.09 -0.13 -0.36 -0.15 0.02 -0.12 -0.07 -0.02 25 1 -0.31 0.25 0.00 0.00 0.00 0.32 -0.07 0.12 0.00 37 38 39 A A A Frequencies -- 1209.0015 1211.5045 1227.3448 Red. masses -- 1.6305 1.0522 1.1980 Frc consts -- 1.4042 0.9099 1.0633 IR Inten -- 0.8779 0.0928 2.2240 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 2 6 0.14 0.04 -0.04 -0.01 -0.01 0.01 -0.07 -0.03 0.00 3 6 -0.14 -0.04 -0.04 -0.01 -0.01 -0.01 0.07 0.03 0.00 4 6 -0.02 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 5 6 0.00 -0.02 0.02 0.01 -0.01 -0.01 0.03 -0.02 -0.01 6 6 -0.04 0.02 -0.01 0.00 0.00 0.02 0.01 0.03 0.02 7 6 -0.02 -0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 8 6 0.04 -0.02 -0.01 0.00 0.00 -0.02 -0.01 -0.03 0.02 9 6 0.00 0.02 0.02 0.01 -0.01 0.01 -0.03 0.02 -0.01 10 6 0.02 0.00 0.02 -0.01 0.00 0.01 0.01 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 0.02 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.46 -0.05 0.00 0.08 0.01 0.00 -0.28 -0.02 0.02 14 1 0.02 0.01 0.00 0.29 0.01 0.03 0.41 0.04 -0.02 15 1 -0.37 -0.21 -0.01 0.02 0.01 -0.01 -0.16 -0.08 -0.01 16 1 -0.08 -0.06 0.04 0.21 0.11 0.00 0.37 0.20 0.01 17 1 -0.01 0.00 0.02 -0.13 -0.04 -0.26 0.02 0.01 0.00 18 1 -0.03 -0.02 -0.01 -0.23 -0.06 0.45 0.03 0.00 0.00 19 1 0.46 0.05 0.00 0.08 0.01 0.00 0.28 0.02 0.02 20 1 -0.02 -0.01 0.00 0.29 0.01 -0.03 -0.41 -0.04 -0.02 21 1 0.03 0.02 -0.01 -0.23 -0.06 -0.45 -0.03 0.00 0.00 22 1 0.01 0.00 0.02 -0.13 -0.04 0.26 -0.02 -0.01 0.00 23 1 0.37 0.21 -0.01 0.02 0.01 0.01 0.16 0.08 -0.01 24 1 0.08 0.06 0.04 0.21 0.11 0.00 -0.37 -0.20 0.01 25 1 0.00 0.00 0.34 0.04 -0.02 0.00 0.00 0.00 -0.25 40 41 42 A A A Frequencies -- 1230.7408 1276.9011 1279.4892 Red. masses -- 1.0896 1.2166 1.2792 Frc consts -- 0.9724 1.1687 1.2338 IR Inten -- 1.7816 1.8063 7.4910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.02 0.01 -0.01 2 6 0.03 0.02 0.01 -0.02 0.05 0.07 0.02 -0.09 0.02 3 6 0.03 0.02 -0.01 -0.02 0.05 -0.07 -0.02 0.09 0.02 4 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.02 0.02 -0.01 5 6 -0.02 0.02 -0.01 0.01 -0.03 -0.01 -0.02 0.02 0.00 6 6 0.00 -0.03 0.01 0.01 -0.02 -0.01 0.01 0.03 0.01 7 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.02 -0.01 -0.01 8 6 0.00 -0.03 -0.01 0.01 -0.02 0.01 -0.01 -0.03 0.01 9 6 -0.02 0.02 0.01 0.01 -0.03 0.01 0.02 -0.02 0.00 10 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.02 -0.02 -0.01 11 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.35 0.03 -0.02 0.35 0.04 0.01 -0.35 -0.03 0.00 14 1 -0.29 -0.04 0.01 -0.25 -0.02 -0.01 0.27 0.00 0.00 15 1 0.30 0.16 0.01 -0.30 -0.14 0.00 0.34 0.18 -0.01 16 1 -0.25 -0.12 -0.02 0.34 0.19 -0.01 -0.32 -0.19 0.02 17 1 -0.07 -0.11 -0.20 -0.08 0.03 -0.10 -0.02 -0.02 -0.02 18 1 -0.08 0.05 0.11 0.05 0.07 -0.12 0.02 0.00 -0.01 19 1 0.35 0.03 0.02 0.35 0.04 -0.01 0.35 0.03 0.00 20 1 -0.29 -0.04 -0.01 -0.25 -0.02 0.01 -0.27 0.00 0.00 21 1 -0.08 0.05 -0.11 0.05 0.07 0.12 -0.02 0.00 -0.01 22 1 -0.07 -0.11 0.20 -0.08 0.03 0.10 0.02 0.02 -0.02 23 1 0.30 0.16 -0.01 -0.30 -0.14 0.00 -0.34 -0.18 -0.01 24 1 -0.25 -0.12 0.02 0.34 0.19 0.01 0.32 0.19 0.02 25 1 -0.14 0.10 0.00 -0.01 0.02 0.00 0.00 0.00 -0.03 43 44 45 A A A Frequencies -- 1310.3798 1361.3898 1371.5699 Red. masses -- 1.2005 2.0083 1.4775 Frc consts -- 1.2145 2.1931 1.6376 IR Inten -- 5.6964 10.0248 2.9085 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.14 0.01 0.01 0.11 0.02 0.00 2 6 0.03 0.04 -0.04 -0.05 0.06 -0.07 -0.02 -0.01 0.03 3 6 0.03 0.04 0.04 -0.05 0.06 0.07 0.02 0.01 0.03 4 6 0.01 0.01 0.02 -0.06 -0.04 0.00 -0.07 -0.03 -0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.02 0.01 0.01 -0.02 6 6 -0.01 -0.01 0.02 -0.04 -0.01 0.03 -0.02 0.00 -0.03 7 6 0.04 -0.01 0.00 0.14 0.01 -0.01 -0.11 -0.02 0.00 8 6 -0.01 -0.01 -0.02 -0.04 -0.01 -0.03 0.02 0.00 -0.03 9 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.01 -0.01 -0.02 10 6 0.01 0.01 -0.02 -0.06 -0.04 0.00 0.07 0.03 -0.01 11 6 -0.06 0.02 0.00 0.05 -0.10 0.00 0.00 0.00 -0.01 12 17 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.00 0.01 -0.21 -0.03 0.01 -0.33 -0.03 0.01 14 1 -0.17 0.00 -0.01 -0.39 -0.02 0.01 -0.39 -0.04 0.03 15 1 -0.13 -0.07 0.01 0.03 0.02 0.02 0.26 0.15 0.02 16 1 -0.09 -0.05 0.02 0.24 0.15 -0.02 0.22 0.10 0.03 17 1 -0.01 0.00 0.00 0.08 0.05 0.15 0.08 0.04 0.11 18 1 -0.07 -0.02 0.13 -0.15 -0.05 0.25 -0.12 -0.04 0.16 19 1 0.03 0.00 -0.01 -0.21 -0.03 -0.01 0.33 0.03 0.01 20 1 -0.17 0.00 0.01 -0.39 -0.02 -0.01 0.39 0.04 0.03 21 1 -0.07 -0.02 -0.13 -0.15 -0.05 -0.25 0.12 0.04 0.16 22 1 -0.01 0.00 0.00 0.08 0.05 -0.15 -0.08 -0.04 0.11 23 1 -0.13 -0.07 -0.01 0.03 0.02 -0.02 -0.26 -0.15 0.02 24 1 -0.09 -0.05 -0.02 0.24 0.15 0.02 -0.22 -0.10 0.03 25 1 0.59 -0.68 0.00 -0.25 0.22 0.00 0.00 0.00 0.01 46 47 48 A A A Frequencies -- 1373.0779 1402.1191 1419.2770 Red. masses -- 1.9593 1.9894 1.6771 Frc consts -- 2.1764 2.3043 1.9904 IR Inten -- 0.4307 0.0002 0.0341 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.00 -0.09 -0.01 -0.01 0.04 0.01 -0.03 2 6 -0.07 -0.05 0.05 0.12 0.03 0.00 -0.03 -0.01 0.00 3 6 -0.07 -0.05 -0.05 -0.12 -0.03 0.00 0.03 0.01 0.00 4 6 0.13 0.07 -0.01 -0.12 -0.06 0.00 0.04 0.02 0.02 5 6 -0.03 -0.02 -0.03 0.02 0.01 -0.02 -0.08 -0.04 -0.06 6 6 -0.02 0.00 0.01 0.00 0.00 0.02 -0.09 -0.02 0.06 7 6 0.08 0.02 0.00 0.09 0.01 -0.01 -0.04 -0.01 -0.03 8 6 -0.02 0.00 -0.01 0.00 0.00 0.02 0.09 0.02 0.06 9 6 -0.03 -0.02 0.03 -0.02 -0.01 -0.02 0.08 0.04 -0.06 10 6 0.13 0.07 0.01 0.12 0.06 0.00 -0.04 -0.02 0.02 11 6 0.02 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.25 -0.01 0.01 0.17 0.02 -0.03 -0.04 0.00 -0.02 14 1 -0.19 -0.05 0.03 0.25 0.04 -0.03 -0.06 0.00 -0.03 15 1 -0.30 -0.19 -0.05 0.32 0.20 0.07 -0.03 -0.03 0.01 16 1 -0.27 -0.12 -0.06 0.30 0.12 0.07 -0.05 -0.01 0.01 17 1 -0.15 -0.07 -0.26 0.12 0.06 0.18 0.16 0.09 0.42 18 1 -0.06 -0.03 0.10 0.10 0.03 -0.17 0.19 0.05 -0.46 19 1 -0.25 -0.01 -0.01 -0.17 -0.02 -0.03 0.04 0.00 -0.02 20 1 -0.19 -0.05 -0.03 -0.25 -0.04 -0.03 0.06 0.00 -0.03 21 1 -0.06 -0.03 -0.10 -0.10 -0.03 -0.17 -0.19 -0.05 -0.46 22 1 -0.15 -0.07 0.26 -0.12 -0.06 0.18 -0.16 -0.09 0.42 23 1 -0.30 -0.19 0.05 -0.32 -0.20 0.07 0.03 0.03 0.01 24 1 -0.27 -0.12 0.06 -0.30 -0.12 0.07 0.05 0.01 0.01 25 1 -0.11 0.19 0.00 0.00 0.00 0.19 0.00 0.00 -0.03 49 50 51 A A A Frequencies -- 1430.2473 1437.7635 1480.3082 Red. masses -- 1.6331 2.2404 1.1042 Frc consts -- 1.9683 2.7287 1.4256 IR Inten -- 0.0173 0.6241 1.1789 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.03 0.04 0.02 -0.05 0.00 0.01 -0.04 2 6 0.00 -0.01 0.02 0.02 -0.08 0.17 0.01 0.00 0.01 3 6 0.00 0.01 0.02 0.02 -0.08 -0.17 0.01 0.00 -0.01 4 6 -0.03 -0.01 -0.04 -0.05 -0.01 -0.06 -0.01 -0.01 0.04 5 6 0.08 0.04 0.07 0.01 0.01 0.01 0.00 0.00 -0.01 6 6 -0.08 -0.02 0.06 -0.01 0.00 0.00 0.00 0.00 0.01 7 6 -0.04 -0.01 -0.03 0.04 0.02 0.05 0.00 0.01 0.04 8 6 0.08 0.02 0.06 -0.01 0.00 0.00 0.00 0.00 -0.01 9 6 -0.08 -0.04 0.07 0.01 0.01 -0.01 0.00 0.00 0.01 10 6 0.03 0.01 -0.04 -0.05 -0.01 0.06 -0.01 -0.01 -0.04 11 6 0.00 0.00 0.00 -0.04 0.12 0.00 -0.01 0.01 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.00 -0.03 -0.27 0.03 0.10 -0.03 0.12 0.31 14 1 -0.08 0.01 -0.04 -0.24 -0.13 0.06 0.01 -0.28 0.18 15 1 0.03 0.03 -0.02 0.23 0.28 0.16 0.16 -0.17 -0.30 16 1 0.04 0.01 -0.02 0.24 -0.06 0.18 -0.07 0.24 -0.27 17 1 -0.18 -0.10 -0.46 0.02 0.00 0.01 0.02 0.01 0.02 18 1 0.18 0.04 -0.42 -0.02 -0.01 0.01 0.01 0.00 -0.01 19 1 0.05 0.00 -0.03 -0.27 0.03 -0.10 -0.03 0.12 -0.31 20 1 0.08 -0.01 -0.04 -0.24 -0.13 -0.06 0.01 -0.28 -0.18 21 1 -0.18 -0.04 -0.42 -0.02 -0.01 -0.01 0.01 0.00 0.01 22 1 0.18 0.10 -0.46 0.02 0.00 -0.01 0.02 0.01 -0.02 23 1 -0.03 -0.03 -0.02 0.23 0.28 -0.16 0.16 -0.17 0.30 24 1 -0.04 -0.01 -0.02 0.24 -0.06 -0.18 -0.07 0.24 0.27 25 1 0.00 0.00 -0.01 0.22 -0.14 0.00 0.04 -0.04 0.00 52 53 54 A A A Frequencies -- 1480.6644 1491.1911 1500.1592 Red. masses -- 1.0829 1.0790 1.1567 Frc consts -- 1.3987 1.4137 1.5338 IR Inten -- 2.1019 4.6574 0.7473 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 0.00 -0.01 0.05 -0.01 0.01 -0.03 2 6 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.05 3 6 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.05 4 6 0.01 0.01 -0.05 0.00 0.00 0.03 0.01 0.01 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.00 0.01 0.03 0.00 0.01 0.05 -0.01 0.01 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 -0.01 -0.01 -0.05 0.00 0.00 0.03 0.01 0.01 0.03 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.04 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.09 -0.23 -0.01 -0.16 -0.40 0.05 0.14 0.35 14 1 -0.03 0.21 -0.13 -0.03 0.36 -0.24 0.10 -0.31 0.21 15 1 -0.16 0.21 0.35 0.09 -0.12 -0.20 -0.17 0.12 0.25 16 1 0.10 -0.27 0.32 -0.06 0.15 -0.18 0.03 -0.21 0.22 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 18 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 19 1 -0.01 0.09 -0.23 0.01 0.16 -0.40 0.05 0.14 -0.35 20 1 0.03 -0.21 -0.13 0.03 -0.36 -0.24 0.10 -0.31 -0.21 21 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 23 1 0.16 -0.21 0.35 -0.09 0.12 -0.20 -0.17 0.12 -0.25 24 1 -0.10 0.27 0.32 0.06 -0.15 -0.18 0.03 -0.21 -0.22 25 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.06 0.04 0.00 55 56 57 A A A Frequencies -- 1737.0354 1757.3447 2999.7424 Red. masses -- 6.3985 6.5113 1.0620 Frc consts -- 11.3748 11.8477 5.6306 IR Inten -- 4.1981 3.9363 10.9378 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 0.00 0.00 -0.01 0.00 -0.03 0.04 2 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 3 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.02 5 6 -0.01 0.00 -0.07 0.06 0.03 0.49 0.00 0.00 0.00 6 6 -0.06 -0.02 0.48 -0.01 0.00 0.07 0.00 0.00 0.00 7 6 0.01 0.00 0.06 0.00 0.00 0.01 0.00 -0.03 -0.04 8 6 -0.06 -0.02 -0.48 -0.01 0.00 -0.07 0.00 0.00 0.00 9 6 -0.01 0.00 0.07 0.06 0.03 -0.49 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 0.02 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.11 -0.01 -0.10 0.01 0.00 -0.02 -0.06 0.54 -0.18 14 1 0.18 0.12 -0.13 0.02 0.02 -0.02 0.01 -0.20 -0.25 15 1 0.02 0.02 0.01 -0.10 -0.12 -0.13 0.08 -0.15 0.11 16 1 0.03 0.00 0.02 -0.17 -0.02 -0.13 -0.06 0.11 0.09 17 1 0.04 0.02 0.02 -0.32 -0.17 -0.15 0.01 0.00 0.00 18 1 0.36 0.09 -0.16 0.05 0.01 -0.03 0.02 0.00 0.01 19 1 0.11 -0.01 0.10 0.01 0.00 0.02 -0.06 0.54 0.18 20 1 0.18 0.12 0.13 0.02 0.02 0.02 0.01 -0.20 0.25 21 1 0.36 0.09 0.16 0.05 0.01 0.03 0.02 0.00 -0.01 22 1 0.04 0.02 -0.02 -0.32 -0.17 0.15 0.01 0.00 0.00 23 1 0.02 0.02 -0.01 -0.10 -0.12 0.13 0.08 -0.15 -0.11 24 1 0.03 0.00 -0.02 -0.17 -0.02 0.13 -0.06 0.11 -0.09 25 1 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2999.9600 3009.6750 3009.6886 Red. masses -- 1.0621 1.0606 1.0606 Frc consts -- 5.6319 5.6601 5.6604 IR Inten -- 20.4402 100.8851 5.8257 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.04 0.00 0.01 -0.01 0.00 -0.01 0.01 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 -0.02 0.00 0.00 -0.05 -0.01 0.00 0.05 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 6 0.00 0.03 0.04 0.00 -0.01 -0.01 0.00 -0.01 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.01 0.00 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.55 -0.18 0.02 -0.18 0.06 -0.02 0.21 -0.07 14 1 0.01 -0.21 -0.26 0.00 0.06 0.08 0.00 -0.07 -0.09 15 1 0.07 -0.13 0.10 0.16 -0.32 0.23 -0.15 0.31 -0.22 16 1 -0.05 0.10 0.08 -0.20 0.35 0.31 0.21 -0.37 -0.33 17 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.01 0.02 18 1 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 19 1 0.06 -0.55 -0.18 -0.02 0.19 0.06 -0.02 0.20 0.07 20 1 -0.01 0.21 -0.26 0.00 -0.07 0.08 0.00 -0.07 0.09 21 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 23 1 -0.07 0.13 0.10 -0.16 0.33 0.24 -0.15 0.29 0.21 24 1 0.05 -0.09 0.08 0.21 -0.36 0.32 0.20 -0.35 0.32 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3028.6715 3028.7836 3033.6546 Red. masses -- 1.0990 1.0985 1.1003 Frc consts -- 5.9394 5.9375 5.9662 IR Inten -- 22.9921 7.3795 62.7726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.03 0.00 -0.05 -0.03 0.00 0.03 0.01 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 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.03 0.05 0.00 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 6 0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 0.03 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.03 0.05 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.28 -0.11 -0.03 0.26 -0.10 0.02 -0.18 0.07 14 1 -0.02 0.33 0.47 -0.02 0.33 0.47 0.01 -0.13 -0.19 15 1 0.08 -0.15 0.12 0.09 -0.17 0.14 0.18 -0.36 0.28 16 1 0.06 -0.11 -0.11 0.07 -0.12 -0.12 0.15 -0.26 -0.26 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.00 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 19 1 0.03 -0.28 -0.11 -0.03 0.26 0.10 0.02 -0.18 -0.07 20 1 0.02 -0.33 0.47 -0.02 0.33 -0.47 0.01 -0.14 0.20 21 1 0.02 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.08 0.15 0.12 0.09 -0.17 -0.14 0.18 -0.36 -0.29 24 1 -0.07 0.11 -0.11 0.07 -0.12 0.12 0.15 -0.27 0.26 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3033.7139 3153.7603 3156.6051 Red. masses -- 1.1009 1.0841 1.0845 Frc consts -- 5.9694 6.3527 6.3669 IR Inten -- 1.5373 7.8129 6.7077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 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 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.05 -0.02 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.03 7 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.03 9 6 0.00 0.00 0.00 0.05 0.02 0.03 0.00 0.00 0.00 10 6 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.16 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.12 0.18 0.00 0.00 0.00 0.00 0.01 0.02 15 1 -0.18 0.36 -0.29 -0.01 0.01 -0.01 0.00 0.00 0.00 16 1 -0.16 0.28 0.28 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.55 0.28 -0.34 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.59 0.16 0.35 19 1 0.02 -0.16 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.12 0.17 0.00 0.00 0.00 0.00 -0.01 0.02 21 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.59 -0.16 0.35 22 1 0.00 0.00 0.00 -0.55 -0.28 -0.34 0.00 0.00 0.00 23 1 0.18 -0.35 -0.28 0.01 -0.01 -0.01 0.00 0.00 0.00 24 1 0.16 -0.28 0.27 0.00 0.01 -0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3176.2213 3178.7276 3197.0893 Red. masses -- 1.0972 1.0972 1.0888 Frc consts -- 6.5218 6.5317 6.5572 IR Inten -- 54.6732 35.1994 2.5757 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 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 -0.05 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 -0.05 -0.01 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 -0.05 -0.01 0.04 0.00 0.00 0.00 9 6 -0.05 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.06 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 15 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.54 0.28 -0.34 -0.06 -0.03 0.04 0.00 0.00 0.00 18 1 0.07 0.02 0.04 0.59 0.16 0.35 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 21 1 0.07 0.02 -0.04 0.59 0.16 -0.35 -0.01 0.00 0.00 22 1 0.54 0.28 0.34 -0.06 -0.03 -0.04 0.00 0.00 0.00 23 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.73 -0.67 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 17 and mass 34.96885 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 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Molecular mass: 180.07058 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1502.505172494.729742649.16574 X 0.99854 0.05399 0.00000 Y -0.05399 0.99854 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05765 0.03472 0.03269 Rotational constants (GHZ): 1.20115 0.72342 0.68125 Zero-point vibrational energy 555743.2 (Joules/Mol) 132.82581 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 129.82 180.73 227.51 241.34 250.05 (Kelvin) 379.56 458.35 537.08 569.48 595.40 637.16 650.32 766.82 789.60 925.88 966.20 970.93 992.00 1109.09 1177.76 1255.35 1297.12 1338.20 1359.59 1370.18 1379.00 1401.41 1435.54 1447.67 1456.12 1496.31 1500.40 1522.08 1618.48 1684.35 1736.25 1739.48 1743.08 1765.87 1770.76 1837.17 1840.90 1885.34 1958.73 1973.38 1975.55 2017.33 2042.02 2057.80 2068.62 2129.83 2130.34 2145.49 2158.39 2499.20 2528.42 4315.95 4316.27 4330.25 4330.27 4357.58 4357.74 4364.75 4364.83 4537.55 4541.64 4569.87 4573.47 4599.89 Zero-point correction= 0.211671 (Hartree/Particle) Thermal correction to Energy= 0.221954 Thermal correction to Enthalpy= 0.222898 Thermal correction to Gibbs Free Energy= 0.176038 Sum of electronic and zero-point Energies= -886.941703 Sum of electronic and thermal Energies= -886.931420 Sum of electronic and thermal Enthalpies= -886.930476 Sum of electronic and thermal Free Energies= -886.977336 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 139.278 41.586 98.626 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.471 Rotational 0.889 2.981 30.674 Vibrational 137.501 35.624 26.480 Vibration 1 0.602 1.956 3.655 Vibration 2 0.611 1.927 3.012 Vibration 3 0.621 1.894 2.572 Vibration 4 0.624 1.882 2.461 Vibration 5 0.627 1.875 2.394 Vibration 6 0.670 1.739 1.636 Vibration 7 0.705 1.638 1.317 Vibration 8 0.745 1.527 1.066 Vibration 9 0.763 1.479 0.978 Vibration 10 0.777 1.440 0.913 Vibration 11 0.802 1.377 0.818 Vibration 12 0.811 1.356 0.790 Vibration 13 0.888 1.177 0.581 Vibration 14 0.904 1.142 0.547 Q Log10(Q) Ln(Q) Total Bot 0.106757D-80 -80.971602 -186.444004 Total V=0 0.245629D+17 16.390279 37.740012 Vib (Bot) 0.996455D-95 -95.001542 -218.749135 Vib (Bot) 1 0.227852D+01 0.357653 0.823527 Vib (Bot) 2 0.162471D+01 0.210776 0.485330 Vib (Bot) 3 0.127926D+01 0.106958 0.246279 Vib (Bot) 4 0.120232D+01 0.080019 0.184249 Vib (Bot) 5 0.115811D+01 0.063751 0.146793 Vib (Bot) 6 0.734868D+00 -0.133791 -0.308065 Vib (Bot) 7 0.590580D+00 -0.228721 -0.526651 Vib (Bot) 8 0.486618D+00 -0.312812 -0.720276 Vib (Bot) 9 0.451688D+00 -0.345162 -0.794764 Vib (Bot) 10 0.426301D+00 -0.370284 -0.852610 Vib (Bot) 11 0.389473D+00 -0.409522 -0.942960 Vib (Bot) 12 0.378785D+00 -0.421608 -0.970788 Vib (Bot) 13 0.299243D+00 -0.523976 -1.206500 Vib (Bot) 14 0.286286D+00 -0.543199 -1.250763 Vib (V=0) 0.229266D+03 2.360339 5.434881 Vib (V=0) 1 0.283274D+01 0.452206 1.041243 Vib (V=0) 2 0.219991D+01 0.342405 0.788416 Vib (V=0) 3 0.187350D+01 0.272653 0.627807 Vib (V=0) 4 0.180214D+01 0.255788 0.588974 Vib (V=0) 5 0.176144D+01 0.245868 0.566131 Vib (V=0) 6 0.138884D+01 0.142651 0.328466 Vib (V=0) 7 0.127381D+01 0.105105 0.242014 Vib (V=0) 8 0.119771D+01 0.078351 0.180410 Vib (V=0) 9 0.117381D+01 0.069598 0.160256 Vib (V=0) 10 0.115706D+01 0.063357 0.145885 Vib (V=0) 11 0.113379D+01 0.054533 0.125566 Vib (V=0) 12 0.112728D+01 0.052031 0.119806 Vib (V=0) 13 0.108271D+01 0.034511 0.079463 Vib (V=0) 14 0.107616D+01 0.031877 0.073399 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.949772D+08 7.977619 18.369147 Rotational 0.112803D+07 6.052321 13.935983 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002553 0.000020312 0.000002582 2 6 0.000009520 -0.000025746 0.000011768 3 6 0.000027867 -0.000010095 0.000000880 4 6 -0.000009443 -0.000003734 -0.000009046 5 6 -0.000002424 0.000016449 0.000005326 6 6 0.000013936 0.000001836 -0.000016239 7 6 -0.000015614 0.000004701 0.000012700 8 6 -0.000009993 -0.000018789 -0.000003524 9 6 -0.000011079 0.000008801 0.000010060 10 6 -0.000001685 0.000003018 -0.000013077 11 6 -0.000049928 0.000057661 -0.000000863 12 17 0.000014613 -0.000029781 -0.000020480 13 1 0.000003790 -0.000004446 0.000002737 14 1 0.000004044 -0.000006170 0.000002193 15 1 -0.000001575 0.000005746 0.000003442 16 1 0.000000774 0.000004013 -0.000001022 17 1 -0.000005219 0.000006042 -0.000002323 18 1 0.000005222 -0.000010460 0.000010587 19 1 0.000005219 -0.000003202 0.000001982 20 1 0.000006488 -0.000004116 0.000000905 21 1 0.000014520 -0.000002423 0.000005589 22 1 -0.000006383 0.000004942 -0.000001686 23 1 -0.000003121 0.000004524 0.000004206 24 1 -0.000004034 -0.000000009 0.000001572 25 1 0.000011953 -0.000019074 -0.000008267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057661 RMS 0.000013370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035410 RMS 0.000004883 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 --- 0.00108 0.00206 0.00409 0.00571 0.01492 Eigenvalues --- 0.01497 0.01526 0.01709 0.01744 0.01842 Eigenvalues --- 0.02742 0.02775 0.03390 0.03681 0.04101 Eigenvalues --- 0.04104 0.04235 0.04406 0.04538 0.04563 Eigenvalues --- 0.04604 0.05006 0.06812 0.06880 0.07925 Eigenvalues --- 0.08097 0.08442 0.08483 0.09295 0.09448 Eigenvalues --- 0.09976 0.10350 0.11421 0.11552 0.12211 Eigenvalues --- 0.12336 0.12507 0.14211 0.15849 0.15864 Eigenvalues --- 0.17870 0.17990 0.19240 0.21050 0.22123 Eigenvalues --- 0.25239 0.25411 0.26741 0.26841 0.27276 Eigenvalues --- 0.29698 0.29959 0.30501 0.30910 0.31852 Eigenvalues --- 0.31861 0.32086 0.32127 0.33037 0.33271 Eigenvalues --- 0.33313 0.33610 0.35456 0.35485 0.35520 Eigenvalues --- 0.35530 0.36114 0.58345 0.59653 Angle between quadratic step and forces= 58.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011310 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 2.89259 -0.00001 0.00000 -0.00004 -0.00004 2.89255 R2 2.84459 0.00001 0.00000 0.00004 0.00004 2.84463 R3 2.08027 0.00000 0.00000 0.00002 0.00002 2.08029 R4 2.07836 0.00000 0.00000 0.00000 0.00000 2.07836 R5 2.89754 0.00000 0.00000 -0.00005 -0.00005 2.89749 R6 2.88486 0.00000 0.00000 -0.00002 -0.00002 2.88484 R7 2.85214 0.00002 0.00000 0.00012 0.00012 2.85226 R8 2.89259 -0.00001 0.00000 -0.00004 -0.00004 2.89255 R9 2.88486 0.00000 0.00000 -0.00001 -0.00001 2.88484 R10 2.85214 0.00001 0.00000 0.00011 0.00011 2.85226 R11 2.83928 0.00001 0.00000 0.00004 0.00004 2.83932 R12 2.07760 0.00000 0.00000 0.00000 0.00000 2.07760 R13 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R14 2.51691 -0.00001 0.00000 -0.00001 -0.00001 2.51690 R15 2.05645 0.00000 0.00000 0.00000 0.00000 2.05644 R16 2.52373 -0.00001 0.00000 -0.00002 -0.00002 2.52371 R17 2.05609 0.00000 0.00000 0.00000 0.00000 2.05609 R18 2.84459 0.00001 0.00000 0.00004 0.00004 2.84463 R19 2.08027 0.00000 0.00000 0.00002 0.00002 2.08029 R20 2.07836 0.00000 0.00000 0.00000 0.00000 2.07836 R21 2.05609 0.00000 0.00000 0.00000 0.00000 2.05609 R22 2.83928 0.00001 0.00000 0.00004 0.00004 2.83932 R23 2.05645 0.00000 0.00000 0.00000 0.00000 2.05644 R24 2.07760 0.00000 0.00000 0.00000 0.00000 2.07760 R25 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R26 3.38068 -0.00004 0.00000 -0.00026 -0.00026 3.38043 R27 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 A1 2.00153 0.00001 0.00000 0.00005 0.00005 2.00159 A2 1.89408 0.00000 0.00000 0.00002 0.00002 1.89409 A3 1.90708 0.00000 0.00000 0.00001 0.00001 1.90710 A4 1.89529 0.00000 0.00000 -0.00006 -0.00006 1.89523 A5 1.92019 0.00000 0.00000 0.00001 0.00001 1.92020 A6 1.83837 0.00000 0.00000 -0.00004 -0.00004 1.83833 A7 2.07166 0.00000 0.00000 -0.00004 -0.00004 2.07162 A8 1.98473 0.00001 0.00000 0.00005 0.00005 1.98478 A9 2.01665 -0.00001 0.00000 -0.00006 -0.00006 2.01659 A10 2.08627 0.00000 0.00000 0.00001 0.00001 2.08628 A11 2.08515 0.00000 0.00000 -0.00002 -0.00002 2.08513 A12 2.07165 0.00000 0.00000 -0.00003 -0.00003 2.07162 A13 2.08627 0.00000 0.00000 0.00001 0.00001 2.08628 A14 1.98473 0.00001 0.00000 0.00005 0.00005 1.98478 A15 2.01664 -0.00001 0.00000 -0.00006 -0.00006 2.01659 A16 2.08516 0.00000 0.00000 -0.00003 -0.00003 2.08513 A17 2.02193 0.00000 0.00000 0.00000 0.00000 2.02193 A18 1.88901 0.00000 0.00000 0.00003 0.00003 1.88904 A19 1.90627 0.00000 0.00000 0.00002 0.00002 1.90630 A20 1.89138 0.00000 0.00000 -0.00002 -0.00002 1.89136 A21 1.90846 0.00000 0.00000 -0.00004 -0.00004 1.90842 A22 1.83778 0.00000 0.00000 0.00001 0.00001 1.83779 A23 2.17474 0.00000 0.00000 -0.00001 -0.00001 2.17473 A24 2.02271 0.00000 0.00000 0.00000 0.00000 2.02270 A25 2.08574 0.00000 0.00000 0.00001 0.00001 2.08575 A26 2.15794 -0.00001 0.00000 -0.00006 -0.00006 2.15788 A27 2.03816 -0.00001 0.00000 -0.00005 -0.00005 2.03810 A28 2.08685 0.00001 0.00000 0.00011 0.00011 2.08696 A29 2.00154 0.00001 0.00000 0.00005 0.00005 2.00159 A30 1.89408 0.00000 0.00000 0.00001 0.00001 1.89409 A31 1.90708 0.00000 0.00000 0.00002 0.00002 1.90710 A32 1.89529 0.00000 0.00000 -0.00006 -0.00006 1.89523 A33 1.92019 0.00000 0.00000 0.00001 0.00001 1.92020 A34 1.83837 0.00000 0.00000 -0.00004 -0.00004 1.83833 A35 2.15794 -0.00001 0.00000 -0.00006 -0.00006 2.15788 A36 2.08685 0.00001 0.00000 0.00011 0.00011 2.08696 A37 2.03816 -0.00001 0.00000 -0.00005 -0.00005 2.03810 A38 2.17474 0.00000 0.00000 -0.00001 -0.00001 2.17473 A39 2.08574 0.00000 0.00000 0.00001 0.00001 2.08575 A40 2.02271 0.00000 0.00000 0.00000 0.00000 2.02270 A41 2.02193 0.00000 0.00000 0.00000 0.00000 2.02193 A42 1.88901 0.00000 0.00000 0.00003 0.00003 1.88904 A43 1.90627 0.00000 0.00000 0.00002 0.00002 1.90630 A44 1.89137 0.00000 0.00000 -0.00002 -0.00002 1.89136 A45 1.90846 0.00000 0.00000 -0.00004 -0.00004 1.90842 A46 1.83778 0.00000 0.00000 0.00001 0.00001 1.83779 A47 2.14062 0.00000 0.00000 0.00002 0.00002 2.14063 A48 2.04899 -0.00001 0.00000 -0.00016 -0.00016 2.04882 A49 2.14062 0.00000 0.00000 0.00001 0.00001 2.14063 A50 2.04899 -0.00001 0.00000 -0.00016 -0.00016 2.04882 A51 1.90121 0.00001 0.00000 0.00021 0.00021 1.90142 D1 -0.32830 0.00000 0.00000 -0.00015 -0.00015 -0.32844 D2 -2.92330 0.00000 0.00000 -0.00019 -0.00019 -2.92349 D3 0.85250 0.00000 0.00000 -0.00014 -0.00014 0.85235 D4 1.79404 0.00000 0.00000 -0.00018 -0.00018 1.79386 D5 -0.80096 0.00000 0.00000 -0.00023 -0.00023 -0.80119 D6 2.97484 0.00000 0.00000 -0.00018 -0.00018 2.97466 D7 -2.49315 0.00000 0.00000 -0.00021 -0.00021 -2.49336 D8 1.19504 0.00000 0.00000 -0.00026 -0.00026 1.19478 D9 -1.31236 0.00000 0.00000 -0.00021 -0.00021 -1.31256 D10 0.34662 0.00000 0.00000 0.00015 0.00015 0.34677 D11 -2.81844 0.00000 0.00000 0.00004 0.00004 -2.81840 D12 -1.77506 0.00000 0.00000 0.00014 0.00014 -1.77491 D13 1.34307 0.00000 0.00000 0.00003 0.00003 1.34310 D14 2.50449 0.00000 0.00000 0.00022 0.00022 2.50471 D15 -0.66056 0.00000 0.00000 0.00010 0.00010 -0.66046 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 -2.56287 0.00000 0.00000 -0.00007 -0.00007 -2.56293 D18 2.56288 0.00000 0.00000 0.00006 0.00006 2.56293 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.61262 0.00000 0.00000 0.00003 0.00003 2.61265 D21 0.48529 0.00000 0.00000 0.00004 0.00004 0.48533 D22 -1.50688 0.00000 0.00000 0.00000 0.00000 -1.50688 D23 0.02260 0.00000 0.00000 0.00000 0.00000 0.02260 D24 -2.10473 0.00000 0.00000 0.00001 0.00001 -2.10472 D25 2.18628 0.00000 0.00000 -0.00003 -0.00003 2.18625 D26 -1.19017 0.00000 0.00000 -0.00004 -0.00004 -1.19021 D27 2.96568 0.00000 0.00000 -0.00003 -0.00003 2.96565 D28 0.97351 0.00000 0.00000 -0.00007 -0.00007 0.97344 D29 2.41147 0.00000 0.00000 0.00002 0.00002 2.41149 D30 -0.03205 -0.00001 0.00000 -0.00015 -0.00015 -0.03220 D31 -0.05740 0.00000 0.00000 0.00005 0.00005 -0.05735 D32 -2.50092 -0.00001 0.00000 -0.00011 -0.00011 -2.50104 D33 0.32829 0.00000 0.00000 0.00015 0.00015 0.32844 D34 -1.79405 0.00000 0.00000 0.00019 0.00019 -1.79386 D35 2.49314 0.00000 0.00000 0.00022 0.00022 2.49336 D36 2.92329 0.00000 0.00000 0.00020 0.00020 2.92349 D37 0.80095 0.00000 0.00000 0.00024 0.00024 0.80119 D38 -1.19504 0.00000 0.00000 0.00027 0.00027 -1.19478 D39 -0.85250 0.00000 0.00000 0.00015 0.00015 -0.85235 D40 -2.97484 0.00000 0.00000 0.00019 0.00019 -2.97466 D41 1.31235 0.00000 0.00000 0.00021 0.00021 1.31256 D42 -0.02261 0.00000 0.00000 0.00001 0.00001 -0.02260 D43 2.10472 0.00000 0.00000 0.00001 0.00001 2.10472 D44 -2.18629 0.00000 0.00000 0.00004 0.00004 -2.18625 D45 -2.61263 0.00000 0.00000 -0.00003 -0.00003 -2.61265 D46 -0.48530 0.00000 0.00000 -0.00003 -0.00003 -0.48533 D47 1.50687 0.00000 0.00000 0.00001 0.00001 1.50688 D48 1.19017 0.00000 0.00000 0.00004 0.00004 1.19021 D49 -2.96569 0.00000 0.00000 0.00004 0.00004 -2.96565 D50 -0.97352 0.00000 0.00000 0.00008 0.00008 -0.97344 D51 -2.41147 0.00000 0.00000 -0.00002 -0.00002 -2.41149 D52 0.03205 0.00001 0.00000 0.00015 0.00015 0.03220 D53 0.05740 0.00000 0.00000 -0.00005 -0.00005 0.05735 D54 2.50092 0.00001 0.00000 0.00012 0.00012 2.50104 D55 -0.02389 0.00000 0.00000 0.00000 0.00000 -0.02389 D56 3.11753 0.00000 0.00000 0.00007 0.00007 3.11760 D57 2.10218 0.00000 0.00000 0.00002 0.00002 2.10220 D58 -1.03958 0.00000 0.00000 0.00009 0.00009 -1.03949 D59 -2.18644 0.00000 0.00000 0.00000 0.00000 -2.18644 D60 0.95499 0.00000 0.00000 0.00007 0.00007 0.95506 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14142 0.00000 0.00000 0.00007 0.00007 3.14149 D63 -3.14142 0.00000 0.00000 -0.00007 -0.00007 -3.14149 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.11751 0.00000 0.00000 -0.00012 -0.00012 3.11739 D67 -3.11751 0.00000 0.00000 0.00012 0.00012 -3.11739 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -0.34662 0.00000 0.00000 -0.00015 -0.00015 -0.34677 D70 2.81844 0.00000 0.00000 -0.00004 -0.00004 2.81840 D71 1.77506 0.00000 0.00000 -0.00015 -0.00015 1.77491 D72 -1.34307 0.00000 0.00000 -0.00004 -0.00004 -1.34310 D73 -2.50449 0.00000 0.00000 -0.00022 -0.00022 -2.50471 D74 0.66057 0.00000 0.00000 -0.00011 -0.00011 0.66046 D75 0.02390 0.00000 0.00000 -0.00001 -0.00001 0.02389 D76 -2.10217 0.00000 0.00000 -0.00003 -0.00003 -2.10220 D77 2.18645 0.00000 0.00000 -0.00001 -0.00001 2.18644 D78 -3.11753 0.00000 0.00000 -0.00008 -0.00008 -3.11760 D79 1.03959 0.00000 0.00000 -0.00010 -0.00010 1.03949 D80 -0.95498 0.00000 0.00000 -0.00008 -0.00008 -0.95506 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000518 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-1.911154D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5053 -DE/DX = 0.0 ! ! R3 R(1,13) 1.1008 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0998 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5333 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5266 -DE/DX = 0.0 ! ! R7 R(2,11) 1.5093 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5307 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5266 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5093 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5025 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0994 -DE/DX = 0.0 ! ! R13 R(4,16) 1.1002 -DE/DX = 0.0 ! ! R14 R(5,9) 1.3319 -DE/DX = 0.0 ! ! R15 R(5,17) 1.0882 -DE/DX = 0.0 ! ! R16 R(6,8) 1.3355 -DE/DX = 0.0 ! ! R17 R(6,18) 1.088 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5053 -DE/DX = 0.0 ! ! R19 R(7,19) 1.1008 -DE/DX = 0.0 ! ! R20 R(7,20) 1.0998 -DE/DX = 0.0 ! ! R21 R(8,21) 1.088 -DE/DX = 0.0 ! ! R22 R(9,10) 1.5025 -DE/DX = 0.0 ! ! R23 R(9,22) 1.0882 -DE/DX = 0.0 ! ! R24 R(10,23) 1.0994 -DE/DX = 0.0 ! ! R25 R(10,24) 1.1002 -DE/DX = 0.0 ! ! R26 R(11,12) 1.789 -DE/DX = 0.0 ! ! R27 R(11,25) 1.0843 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.6795 -DE/DX = 0.0 ! ! A2 A(2,1,13) 108.5225 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.2679 -DE/DX = 0.0 ! ! A4 A(6,1,13) 108.5923 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.0189 -DE/DX = 0.0 ! ! A6 A(13,1,14) 105.3309 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.6971 -DE/DX = 0.0 ! ! A8 A(1,2,4) 113.7165 -DE/DX = 0.0 ! ! A9 A(1,2,11) 115.5454 -DE/DX = 0.0 ! ! A10 A(3,2,4) 119.5345 -DE/DX = 0.0 ! ! A11 A(4,2,11) 119.4705 -DE/DX = 0.0 ! ! A12 A(2,3,7) 118.697 -DE/DX = 0.0 ! ! A13 A(2,3,10) 119.5346 -DE/DX = 0.0 ! ! A14 A(7,3,10) 113.7165 -DE/DX = 0.0 ! ! A15 A(7,3,11) 115.5451 -DE/DX = 0.0 ! ! A16 A(10,3,11) 119.4708 -DE/DX = 0.0 ! ! A17 A(2,4,5) 115.8483 -DE/DX = 0.0 ! ! A18 A(2,4,15) 108.2326 -DE/DX = 0.0 ! ! A19 A(2,4,16) 109.2215 -DE/DX = 0.0 ! ! A20 A(5,4,15) 108.3679 -DE/DX = 0.0 ! ! A21 A(5,4,16) 109.3467 -DE/DX = 0.0 ! ! A22 A(15,4,16) 105.297 -DE/DX = 0.0 ! ! A23 A(4,5,9) 124.6032 -DE/DX = 0.0 ! ! A24 A(4,5,17) 115.8926 -DE/DX = 0.0 ! ! A25 A(9,5,17) 119.5042 -DE/DX = 0.0 ! ! A26 A(1,6,8) 123.6409 -DE/DX = 0.0 ! ! A27 A(1,6,18) 116.7778 -DE/DX = 0.0 ! ! A28 A(8,6,18) 119.5679 -DE/DX = 0.0 ! ! A29 A(3,7,8) 114.6795 -DE/DX = 0.0 ! ! A30 A(3,7,19) 108.5226 -DE/DX = 0.0 ! ! A31 A(3,7,20) 109.2678 -DE/DX = 0.0 ! ! A32 A(8,7,19) 108.5923 -DE/DX = 0.0 ! ! A33 A(8,7,20) 110.0188 -DE/DX = 0.0 ! ! A34 A(19,7,20) 105.3308 -DE/DX = 0.0 ! ! A35 A(6,8,7) 123.6409 -DE/DX = 0.0 ! ! A36 A(6,8,21) 119.5679 -DE/DX = 0.0 ! ! A37 A(7,8,21) 116.7777 -DE/DX = 0.0 ! ! A38 A(5,9,10) 124.6032 -DE/DX = 0.0 ! ! A39 A(5,9,22) 119.5042 -DE/DX = 0.0 ! ! A40 A(10,9,22) 115.8926 -DE/DX = 0.0 ! ! A41 A(3,10,9) 115.8483 -DE/DX = 0.0 ! ! A42 A(3,10,23) 108.2325 -DE/DX = 0.0 ! ! A43 A(3,10,24) 109.2215 -DE/DX = 0.0 ! ! A44 A(9,10,23) 108.3678 -DE/DX = 0.0 ! ! A45 A(9,10,24) 109.3468 -DE/DX = 0.0 ! ! A46 A(23,10,24) 105.297 -DE/DX = 0.0 ! ! A47 A(2,11,12) 122.6483 -DE/DX = 0.0 ! ! A48 A(2,11,25) 117.3983 -DE/DX = 0.0 ! ! A49 A(3,11,12) 122.6483 -DE/DX = 0.0 ! ! A50 A(3,11,25) 117.3982 -DE/DX = 0.0 ! ! A51 A(12,11,25) 108.9312 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -18.8101 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -167.4926 -DE/DX = 0.0 ! ! D3 D(6,1,2,11) 48.8444 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 102.7911 -DE/DX = 0.0 ! ! D5 D(13,1,2,4) -45.8914 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 170.4456 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -142.847 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 68.4705 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -75.1925 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) 19.8598 -DE/DX = 0.0 ! ! D11 D(2,1,6,18) -161.4845 -DE/DX = 0.0 ! ! D12 D(13,1,6,8) -101.7033 -DE/DX = 0.0 ! ! D13 D(13,1,6,18) 76.9524 -DE/DX = 0.0 ! ! D14 D(14,1,6,8) 143.4969 -DE/DX = 0.0 ! ! D15 D(14,1,6,18) -37.8474 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 0.0003 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -146.8414 -DE/DX = 0.0 ! ! D18 D(4,2,3,7) 146.842 -DE/DX = 0.0 ! ! D19 D(4,2,3,10) 0.0003 -DE/DX = 0.0 ! ! D20 D(1,2,4,5) 149.6921 -DE/DX = 0.0 ! ! D21 D(1,2,4,15) 27.8052 -DE/DX = 0.0 ! ! D22 D(1,2,4,16) -86.3381 -DE/DX = 0.0 ! ! D23 D(3,2,4,5) 1.295 -DE/DX = 0.0 ! ! D24 D(3,2,4,15) -120.592 -DE/DX = 0.0 ! ! D25 D(3,2,4,16) 125.2648 -DE/DX = 0.0 ! ! D26 D(11,2,4,5) -68.1918 -DE/DX = 0.0 ! ! D27 D(11,2,4,15) 169.9212 -DE/DX = 0.0 ! ! D28 D(11,2,4,16) 55.778 -DE/DX = 0.0 ! ! D29 D(1,2,11,12) 138.167 -DE/DX = 0.0 ! ! D30 D(1,2,11,25) -1.8365 -DE/DX = 0.0 ! ! D31 D(4,2,11,12) -3.2888 -DE/DX = 0.0 ! ! D32 D(4,2,11,25) -143.2923 -DE/DX = 0.0 ! ! D33 D(2,3,7,8) 18.8096 -DE/DX = 0.0 ! ! D34 D(2,3,7,19) -102.7917 -DE/DX = 0.0 ! ! D35 D(2,3,7,20) 142.8465 -DE/DX = 0.0 ! ! D36 D(10,3,7,8) 167.4922 -DE/DX = 0.0 ! ! D37 D(10,3,7,19) 45.8909 -DE/DX = 0.0 ! ! D38 D(10,3,7,20) -68.4709 -DE/DX = 0.0 ! ! D39 D(11,3,7,8) -48.8447 -DE/DX = 0.0 ! ! D40 D(11,3,7,19) -170.446 -DE/DX = 0.0 ! ! D41 D(11,3,7,20) 75.1922 -DE/DX = 0.0 ! ! D42 D(2,3,10,9) -1.2955 -DE/DX = 0.0 ! ! D43 D(2,3,10,23) 120.5913 -DE/DX = 0.0 ! ! D44 D(2,3,10,24) -125.2655 -DE/DX = 0.0 ! ! D45 D(7,3,10,9) -149.6926 -DE/DX = 0.0 ! ! D46 D(7,3,10,23) -27.8058 -DE/DX = 0.0 ! ! D47 D(7,3,10,24) 86.3374 -DE/DX = 0.0 ! ! D48 D(11,3,10,9) 68.1914 -DE/DX = 0.0 ! ! D49 D(11,3,10,23) -169.9218 -DE/DX = 0.0 ! ! D50 D(11,3,10,24) -55.7786 -DE/DX = 0.0 ! ! D51 D(7,3,11,12) -138.1671 -DE/DX = 0.0 ! ! D52 D(7,3,11,25) 1.8364 -DE/DX = 0.0 ! ! D53 D(10,3,11,12) 3.2887 -DE/DX = 0.0 ! ! D54 D(10,3,11,25) 143.2922 -DE/DX = 0.0 ! ! D55 D(2,4,5,9) -1.3688 -DE/DX = 0.0 ! ! D56 D(2,4,5,17) 178.6214 -DE/DX = 0.0 ! ! D57 D(15,4,5,9) 120.4461 -DE/DX = 0.0 ! ! D58 D(15,4,5,17) -59.5637 -DE/DX = 0.0 ! ! D59 D(16,4,5,9) -125.2735 -DE/DX = 0.0 ! ! D60 D(16,4,5,17) 54.7167 -DE/DX = 0.0 ! ! D61 D(4,5,9,10) -0.0003 -DE/DX = 0.0 ! ! D62 D(4,5,9,22) 179.9899 -DE/DX = 0.0 ! ! D63 D(17,5,9,10) -179.9902 -DE/DX = 0.0 ! ! D64 D(17,5,9,22) 0.0 -DE/DX = 0.0 ! ! D65 D(1,6,8,7) 0.0 -DE/DX = 0.0 ! ! D66 D(1,6,8,21) 178.6202 -DE/DX = 0.0 ! ! D67 D(18,6,8,7) -178.6202 -DE/DX = 0.0 ! ! D68 D(18,6,8,21) 0.0 -DE/DX = 0.0 ! ! D69 D(3,7,8,6) -19.8596 -DE/DX = 0.0 ! ! D70 D(3,7,8,21) 161.4846 -DE/DX = 0.0 ! ! D71 D(19,7,8,6) 101.7036 -DE/DX = 0.0 ! ! D72 D(19,7,8,21) -76.9521 -DE/DX = 0.0 ! ! D73 D(20,7,8,6) -143.4966 -DE/DX = 0.0 ! ! D74 D(20,7,8,21) 37.8476 -DE/DX = 0.0 ! ! D75 D(5,9,10,3) 1.3694 -DE/DX = 0.0 ! ! D76 D(5,9,10,23) -120.4454 -DE/DX = 0.0 ! ! D77 D(5,9,10,24) 125.2742 -DE/DX = 0.0 ! ! D78 D(22,9,10,3) -178.6211 -DE/DX = 0.0 ! ! D79 D(22,9,10,23) 59.5641 -DE/DX = 0.0 ! ! 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AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 38 minutes 57.4 seconds. File lengths (MBytes): RWF= 183 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 4 16:15:15 2013.